Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.

This journal is © The Royal Society of Chemistry 2018

Supporting Information

Understanding the mechanism and stereoselectivity of NHC-Catalyzed [3 + 2]

cycloaddition of 3-bromoenals and isatin N-Boc ketimines

Yan Li*a, Zhiqiang Zhanga, Changhai Liangb

aSchool of Chemical Engineering, University of Science and Technology Liaoning,

Anshan 114051, China

bSchool of Petroleum and Chemical Engineering, Dalian University of Technology,

Panjin, 124221, China.

Corresponding person: Yan Li

E-mail: [email protected]

Telephone: +86-18741219506

Fax: 86-412-5929627
Table S1. Single-point energies (in kcal/mol) at SMD(toluene)/M06-2X/6-311++G(d,p) level,
based on the optimized geometries at different levels of theory.

Species M06-2X/ B3LYP-D3/ M06-2X-D3/

6-31G(d,p) 6-31G(d,p) 6-31G(d,p)

R1+R2+Cat 0.0 0.0 0.0

TS3(RR) 12.0 11.0 12.6

TS3(RS) 13.5 10.4 13.9

TS3(SR) 10.9 9.1 11.0

TS3(SS) 7.2 6.0 7.4

Table S2. Comparison of the Gibbs free energies (a.u.) of the stereoselective transition states.

O Me
N
N N O

Boc Me Boc
Cl N
N Me
Br R 1 Ph
Pre_Cat O
CHO + O
R3 N
N DABCO(1.5 equiv)
CH3
toluene
R2
-10°C, 12h

Entry R1 R2 R3 TS3(SS) TS3(SR) ΔΔG(kcal/mol)

1 5-CH3 CH3 Ph -4847.627188 -4847.620725 4.1

2 5-Cl CH3 Ph -5267.959831 -5267.954738 3.2

3 H Ac Ph -4921.675193 -4921.67258 1.6

4 H H Ph -4769.070085 -4769.064543 3.5

5 H CH3 4-FC6H4 -4907.597463 -4907.591953 3.5

6 H CH3 4-MeC6H4 -4847.627247 -4847.622047 3.3

7 H CH3 4-MeOC6H4 -4922.829649 -4922.821918 4.9

8 H CH3 4-NO2C6H4 -5012.842624 -5012.836462 3.9

We have examined the dependence of substrate on the stereoselectivity by

considering a series of substrates with different substituent groups (3-aryl-3-
bromoenals and isatin N-Boc ketimines). As depicted in Table S2, the energy
differences between TS3(SS) and TS3(SR), associated with the S- and R- configured
products respectively, are close to the range of 1.5 ~ 2.9 kcal/mol (which can be
obtained from the experimentally reported ee values with the range of 86% ~ 99%).
These results demonstrate that the stereoselectivity can be explained by our calculated
results.
Table S3. Total (a.u.) and relative free energies in parentheses (kcal/mol) of the reactant,
intermediates, transition states and products at SMD(toluene)/M06-2X/6-311++G(d,p) level.

species Gsol ΔG species Gsol ΔG

R1+R2+Cat -4048.220044 0.0 TS4(SR) -4808.379273 -13.4

Re-TS1 -4808.329748 17.6 TS4(SS) -4808.389557 -19.9

Re-IM1 -4048.198507 13.5 IM4(RR) -4808.393042 -22.1

Si-TS1 -4808.273679 52.8 IM4(RS) -4808.412573 -34.3

Si-IM1 -4808.330791 17.0 IM4(SR) -4808.401411 -27.3

Re-TS2 -4808.326804 19.5 IM4(SS) -4808.402446 -28.0

Re-TS2d -4808.300279 36.1 TS5(RR) -4808.344694 8.3

Re-TS2w -4808.311375 29.2 TS5(RS) -4808.379835 -13.8

Re-TS22w -4808.323971 21.3 TS5(SS) -4808.381584 -14.9

Re-IM2 -4808.336309 13.5 IM5(RR) -4808.389005 -19.6

TS3-RR -4808.338667 12.0 IM5(RS) -4808.400983 -27.1

TS3(RS) -4808.336397 13.5 IM5(SR) -4808.393561 -22.4

TS3(SR) -4808.340517 10.9 IM5(SS) -4808.400998 -27.1

TS3(SS) -4808.346403 7.2 TS6(RR) -4808.383542 -16.1

IM3(RR) -4808.396719 -24.4 TS6(RS) -4808.38942 -19.8

IM3(RS) -4808.391609 -21.2 TS6(SR) -4808.38268 -15.6

IM3(SR) -4808.392298 -21.6 TS6(SS) -4808.386567 -18.0

IM3(SS) -4808.394903 -23.3 P(R) -4808.425559 -42.5

TS4(RR) -4808.390724 -20.6 P(S) -4808.425559 -42.5

TS4(RS) -4808.374488 -10.4

Fig.S1 Free energy profiles and optimized transition states of direct and DABCO- and H2O-
assisted proton transfer. The solvation-corrected relative free energies at SMD(toluene)/M06-
2X/6-311++G(d,p) level are given in kcal/mol. Key bond lengths are given in Å.

G
60.0 kcal/mol Re_TS2
52.8

Re_TS2d
40.0 36.1

Re_TS2w
Re_TS1 29.2
20.0 Re_IM1
17.6
13.5

0.0 Cat+R1+R2
0.0

O O O
N N N
N 1 N Mes N 1 N Mes N 1 N Mes
1.171 1.356 2 4 1.221 2 4
1H 4 1H 1H
2 1.411 5 1.491 5
3O 5 Ph Ph
Ph R3N O3 H O ' O3
1.333 Br Br 1.020 H ' Br
1.574
Re_TS2 Re_TS2d Re_TS2w
Fig.S2 Free energy profiles of the RR-, RS- and SR-configurational pathways. The solvation-
corrected relative free energies at SMD(toluene)/M06-2X/6-311++G(d,p) level are given in
kcal/mol.

20.0 G
kcal/mol
TS3(RS)
TS3(RR) 13.5
TS3(SR)
12.0 10.9
10.0 TS5(RR)
8.3

Cat+R1+R2
0.0
0.0
HBr
Re_IM2+R2
-3.2 TS4(RS)
-10.0 -10.4
TS5(RS)
-13.8 TS6(SR)
-15.6
TS4(SR) IM5(RR) TS6(RR)
IM3(RS) -13.4 -19.2 -16.1
-21.2 IM4(RR)
-20.0 IM3(SR) -22.1
-21.6 TS4(RR) HBr IM5(SR) TS6(RS)
-20.6 -22.4 -19.8
IM3(RR) IM4(SR)
-24.4
-27.3 HBr IM5(RS)
-30.0
-27.1

IM4(RS)
-34.3
-40.0 P(R&S)
-42.5
Fig. S3 Superposition of the optimized geometry R2 (magenta) with the corresponding R2-parts in
TS3(SS)/TS3(SR) (cyan).

TS3(SS) TS3 (SR)

Fig. S4 Superposition of the optimized geometry Re-IM2 (yellow) with the corresponding Re-
IM2-parts in TS3(SS)/TS3(SR) (cyan).

TS3(SS) TS3(SR)
Fig.S5 Comparison between Br− (left) and DABCO (right) assisted deprotonation. The solvation-
corrected relative free energies at SMD(toluene)/M06-2X/6-311++G(d,p) level are given in
kcal/mol.

G G
kcal/mol TS5(RR) kcal/mol
10.0 8.3 10.0
TS5d(RS)
2.2 TS5d(RR)
1.4
0.0 0.0
Cat+R1+R2 Cat+R1+R2
0.0 0.0
TS5(RS) DABCO TS5d(SS)
-10.0 -13.8 -10.0 -2.4

IM4(RR) IM4(RR)
-20.0 -22.1 TS5(SS) -20.0 -22.1
-14.9
Br

IM4(SS) IM4(SS)
-30.0 -28.0 -30.0 -28.0
IM4(RS) IM4(RS)
-34.3 -34.3
-40.0 -40.0
Cartesian coordinates

DABCO

C -0.78666700 1.30696900 -0.42007200

C 0.77165600 1.31294700 -0.42865600

H -1.19527900 1.51709100 -1.41419600

H -1.18752300 2.06047200 0.26636300

H 1.16739900 1.52549100 -1.42764300

H 1.17370500 2.07049400 0.25259000

C -0.78036000 -1.02530600 -0.91838100

H -1.17663500 -1.99582500 -0.60087500

H -1.18777700 -0.81309700 -1.91246700

C 0.77842300 -1.01964300 -0.92615700

H 1.18516100 -1.98676700 -0.61134100

H 1.17493600 -0.80499700 -1.92417900

C 0.78777600 -0.28423400 1.34256000

H 1.19428500 -1.25273900 1.65240100

H 1.18984600 0.47462200 2.02242400

C -0.77075700 -0.29066500 1.35068100

H -1.16638200 -1.26230500 1.66482900

H -1.17268900 0.46509600 2.03425500

N -1.28414700 -0.00491200 0.00661800

N 1.28422200 0.00520600 -0.00690600

R1

C 0.42745300 0.37964200 0.08261400

C 1.04634000 1.54904900 0.31725800

C 2.49775800 1.82656300 0.33700600

H 0.40735900 2.40098200 0.53522600

H 2.73915300 2.88734000 0.55102100

O 3.38184800 1.02393000 0.14730800

C -1.04572900 0.24554600 0.04397900

C -1.68899700 -0.88883800 0.55075200

C -1.81776300 1.28687700 -0.48532800

C -3.07618100 -0.96519300 0.55240400

C -3.20488200 1.20121500 -0.49289900

H -1.32462600 2.15018100 -0.92071900

C -3.83803000 0.07750000 0.03103100

H -3.56331600 -1.84457400 0.96052300

H -3.79048200 2.00883200 -0.91975400

H -1.09458200 -1.70467900 0.94750500

H -4.92099200 0.01001000 0.02411200

Br 1.39122500 -1.21067700 -0.22792200

R2

N -1.17058700 -1.33283100 0.17827000

C -2.49055300 -0.83579900 0.31125800

O -3.08422400 -0.79460800 1.35370900

O -2.99292100 -0.53741200 -0.88951000

C -4.29576900 0.04592200 -0.83767800

H -4.57513200 0.23526100 -1.87250300

H -5.00261000 -0.63813200 -0.36427500

H -4.25651200 0.97818200 -0.27034700

C 3.96267500 -0.64776600 -0.18367200

C 3.32474800 -1.88698100 -0.14883100

C 1.93412800 -1.95973100 -0.04761900

C 1.21674200 -0.77740300 0.01592900

C 1.86988100 0.46469500 -0.01924800

C 3.24794700 0.55308600 -0.11960700

H 5.04445800 -0.60895000 -0.26274600

H 3.91275100 -2.79634000 -0.19908400

H 1.41236800 -2.91080000 -0.01695000

H 3.75579500 1.51101200 -0.14797000

C -0.21755800 -0.50196400 0.12189400

C -0.34525300 1.02895400 0.14772000

O -1.36552300 1.67343200 0.22718000

N 0.93966200 1.51261000 0.05907300

C 1.26802900 2.91868800 0.05556300

H 1.90347700 3.16836800 0.91046000

H 1.78342700 3.19194500 -0.87004400

H 0.32970900 3.46949200 0.12677000

Cat

C 4.50346300 2.66808700 -0.22040300

C 4.97758000 1.39409100 0.08250700

C 4.16708400 0.29345800 -0.18401100

C 2.42325200 1.74689000 -1.04638400

C 3.23511700 2.84553700 -0.77981700

H 5.12326500 3.53461200 -0.01246800

H 5.96039900 1.26353100 0.52627700

H 1.42858800 1.86187400 -1.46987100

H 2.88140400 3.84680800 -1.00325700

C 2.90879700 0.47897000 -0.74734100

C 2.18721800 -0.83590500 -0.94363900

C 3.09613800 -1.88988800 -0.20928800

H 2.07776000 -1.07865700 -2.00391700

C 4.44434800 -1.17026800 0.05074800

H 3.23177400 -2.77107000 -0.83858200

H 4.78938500 -1.38998800 1.06625700

H 5.21372600 -1.53892600 -0.63638900

N 0.85345700 -0.80027500 -0.37821800

O 2.52257500 -2.40439300 0.98142800

C 0.65795500 -0.98723900 0.96405500

C 1.82341700 -1.45569000 1.76937700

H 2.47175500 -0.61079200 2.04716900

H 1.49180400 -1.96109900 2.67670700

N -0.58001500 -0.78176300 1.28175400

C -0.30634900 -0.42114200 -1.00241400

N -1.13949200 -0.42986200 0.06443900

C -2.52916500 -0.09380400 0.02278300

C -2.96061400 1.05696100 0.68911000

C -3.40747600 -0.92213300 -0.67940000

C -4.31756800 1.36819500 0.64069600

C -4.75542700 -0.56528200 -0.70660200

C -5.22796700 0.57205300 -0.05446600

H -4.67037900 2.26079700 1.15292200

H -5.45410100 -1.19877000 -1.24823000

C -1.98248600 1.93382700 1.42445100

H -1.61390400 1.43795100 2.32643000

H -1.11048200 2.15053100 0.79879500

H -2.45137100 2.87803400 1.70833900

C -2.91306200 -2.15789900 -1.38223100

H -2.22770600 -1.89224900 -2.19108000

H -2.35935000 -2.80209000 -0.69201300

H -3.74976300 -2.72624400 -1.79315000

C -6.68440700 0.95429900 -0.12258500

H -6.85191900 1.71149100 -0.89568000

H -7.30943200 0.09124000 -0.36300000

H -7.02877900 1.37276000 0.82662400

Re_TS1

C 2.24360800 1.14705100 0.83338000

C 1.09402100 0.67046500 1.31698600

C -0.32261700 1.09256300 1.01977900

H 1.16811200 -0.11806100 2.06500200

H -0.89971800 1.08793100 1.97386600

O -0.62307400 1.91204700 0.12568000

C 3.57668400 0.69124000 1.30222500

C 3.72691100 0.19905100 2.60563700

C 4.69854500 0.70832000 0.46593800

C 4.94856900 -0.29831600 3.04390100

C 5.92078400 0.21253100 0.90627000

H 4.60083200 1.11104700 -0.53620400

C 6.05104000 -0.30047700 2.19390600

H 5.04241800 -0.67042600 4.05918500

H 6.77602300 0.23008100 0.23737100

H 2.88631900 0.23080500 3.29094400

H 7.00662000 -0.68257300 2.53829600

Br 2.26994500 2.44637000 -0.55389700

C -6.07395600 2.47629300 -0.56718600

C -6.54997300 1.33220500 0.06958400

C -5.63246700 0.44543300 0.62403200

C -3.77747700 1.85208000 -0.08853900

C -4.70377500 2.73367100 -0.64363800

H -6.77723000 3.17561300 -1.00866800

H -7.61630300 1.13386800 0.12679000

H -2.70473600 2.04555000 -0.13671700

H -4.35317700 3.63205400 -1.14125900

C -4.26755000 0.71004800 0.53763600

C -3.46413600 -0.38959600 1.20306100

C -4.51377100 -1.53650000 1.44321800

H -3.03007600 -0.05970500 2.15133500

C -5.88972100 -0.83984800 1.37026200

H -4.34706500 -2.01060900 2.41220800

H -6.61203000 -1.50026600 0.88142100

H -6.26654200 -0.63423100 2.37885000

N -2.37071900 -0.87158000 0.37082500

O -4.41262100 -2.60330200 0.51072500

C -2.62502200 -1.70912200 -0.68347500

C -4.01429400 -2.23973500 -0.80194600

H -4.68997000 -1.49234300 -1.23965100

H -4.02783000 -3.14262900 -1.41216000

N -1.53475700 -2.00326600 -1.32093200

C -1.04277900 -0.60197700 0.41363300

N -0.57514000 -1.29849800 -0.62988700

C 0.79867100 -1.37114800 -1.04226800

C 1.24112800 -0.49805800 -2.03445100

C 1.63441000 -2.28377700 -0.39510000

C 2.59402700 -0.55363600 -2.37065700

C 2.97453200 -2.30328200 -0.76757800

C 3.46823400 -1.44603300 -1.75374500

H 2.97386600 0.13698000 -3.11985500

H 3.65337100 -2.98976200 -0.26703900

C 0.29790700 0.48582900 -2.66954800

H -0.54256300 -0.03436000 -3.13995800

H -0.09659800 1.17002100 -1.90949000

H 0.81621400 1.07000600 -3.43256300

C 1.09918900 -3.18348900 0.68649200

H 0.78860700 -2.60143200 1.56107200

H 0.22329300 -3.73952800 0.33870800

H 1.86022300 -3.89727800 1.00611900

C 4.92176200 -1.49903000 -2.14625800

H 5.54804800 -1.75253800 -1.28722700

H 5.08814800 -2.25600400 -2.91994000

H 5.25863600 -0.53823900 -2.54462400

Si_TS1

C 0.20153400 2.00322100 1.01057100

C -0.18269700 0.92774500 1.70146800

C 0.65919300 -0.26080300 2.16637400

H -1.24959600 0.85723900 1.92384200

H 0.02540700 -0.85847800 2.87613600

O 1.88741500 -0.15632300 2.37698600

C -0.74586000 3.04051100 0.53783600

C -0.61020400 3.62476900 -0.72730500

C -1.85683600 3.38153100 1.32023700

C -1.57656300 4.50331400 -1.20690200

C -2.81919800 4.26227200 0.83988500

H -1.95127700 2.96525200 2.31811000

C -2.68655100 4.82303700 -0.42814800

H -1.45795900 4.94326700 -2.19207600

H -3.66927800 4.51997600 1.46334900

H 0.26241400 3.38467200 -1.32564700

H -3.43521400 5.51460100 -0.80083800

Br 2.00248900 2.19987900 0.44533900

C -4.95435000 0.45310100 -1.41279700

C -5.27893800 -0.79480100 -0.88224100

C -4.32230900 -1.48132600 -0.14091300

C -2.72286900 0.31175900 -0.48971400

C -3.68488900 1.00230800 -1.22320700

H -5.69430400 0.99842600 -1.98980600

H -6.26099600 -1.22644300 -1.05141800

H -1.72901800 0.72757000 -0.35946500

H -3.43632900 1.97260400 -1.64252000

C -3.06468000 -0.91764800 0.06291300

C -2.20601400 -1.82847500 0.91917200

C -2.96550600 -3.19955900 0.88878900

H -2.11949200 -1.46029300 1.94670200

C -4.42140300 -2.83272200 0.52424900

H -2.90141900 -3.69561600 1.85880800

H -4.84971900 -3.60806800 -0.11717500

H -5.03676100 -2.77941500 1.42961500

N -0.86166900 -1.97909700 0.39151100

O -2.40100100 -4.13406900 -0.02018800

C -0.63912500 -2.75524200 -0.71439000

C -1.77889300 -3.60186700 -1.17821500

H -2.48084300 -3.01094800 -1.78274200

H -1.41589400 -4.44276800 -1.76894700

N 0.59265000 -2.66018900 -1.10571000

C 0.28561700 -1.34227500 0.72133200

N 1.14536700 -1.77335800 -0.20472200

C 2.50057600 -1.33678000 -0.41769000

C 2.71885000 -0.43189500 -1.45521900

C 3.52138300 -1.84643100 0.38412700

C 4.03001000 -0.02031500 -1.68357900

C 4.81433000 -1.40403400 0.11633900

C 5.08570200 -0.49292900 -0.90522300

H 4.22702700 0.69293500 -2.48022500

H 5.63144100 -1.77831800 0.72826800

C 1.57123200 0.09987600 -2.27121700

H 1.15699900 -0.67376800 -2.92457000

H 0.76775300 0.45670200 -1.61703300

H 1.89914300 0.93967800 -2.88700600

C 3.22866800 -2.79521500 1.51105600

H 2.77406100 -2.22063900 2.32539400

H 2.53605500 -3.58318200 1.19984200

H 4.14782500 -3.26436600 1.86701200

C 6.49390700 -0.00963000 -1.13878400

H 6.76571900 0.75426100 -0.40335300

H 7.21280500 -0.82741500 -1.04310800

H 6.60387300 0.42943100 -2.13280700

Re_IM1

C -2.21868500 -0.98722300 0.91637800

C -1.12022400 -0.34488300 1.31292600

C 0.35649000 -0.66717400 1.08077700

H -1.29261800 0.53515000 1.93667300

H 0.78152500 -0.59403900 2.12418800

O 0.71173700 -1.72530500 0.38694900

C -3.58495500 -0.57731200 1.32753100

C -3.79296800 -0.03037000 2.59971200

C -4.68062100 -0.69458200 0.46480800

C -5.05149500 0.41777200 2.98620000

C -5.93839500 -0.24657700 0.85271600

H -4.53383100 -1.14021300 -0.51388600

C -6.12982700 0.31669100 2.11238300

H -5.19167800 0.83196400 3.97973700

H -6.77469600 -0.34364400 0.16655400

H -2.96435700 0.01727200 3.29914300

H -7.11405000 0.65869000 2.41581000

Br -2.15111400 -2.47618500 -0.26142300

C 6.01114900 -2.37376900 -0.82387500

C 6.48757700 -1.28869800 -0.09162100

C 5.57060500 -0.46966200 0.55993300

C 3.71645800 -1.83407300 -0.24253700

C 4.64268000 -2.64458600 -0.89563200

H 6.71366400 -3.01881500 -1.34265700

H 7.55268200 -1.08409400 -0.03412600

H 2.64157100 -2.02638100 -0.25363300

H 4.29629600 -3.50146800 -1.46439200

C 4.20832400 -0.74522200 0.47139400

C 3.40094100 0.27951300 1.24166100

C 4.44430300 1.40279600 1.59998800

H 2.94520300 -0.14353700 2.14059600

C 5.82744300 0.73946800 1.42384500

H 4.28708000 1.76019400 2.61895300

H 6.52810100 1.45795700 0.98769800

H 6.23233400 0.44165500 2.39763600

N 2.32612300 0.85050000 0.43296200

O 4.31041400 2.57007100 0.80078900

C 2.59958700 1.76165400 -0.55025000

C 3.97545600 2.34132600 -0.55709500

H 4.68822500 1.66416900 -1.04731000

H 3.97965300 3.30410900 -1.06829000

N 1.53687800 2.05575700 -1.23404300

C 1.01398400 0.54690000 0.36076000

N 0.56028800 1.28148900 -0.65859700

C -0.78282100 1.29928100 -1.17219200

C -1.15831000 0.29712100 -2.06308300

C -1.65257500 2.28623000 -0.70035700

C -2.49574400 0.28533200 -2.46474000

C -2.97095000 2.23239800 -1.13439200

C -3.40878000 1.23284300 -2.00913200

H -2.82997500 -0.50328500 -3.13434300

H -3.68024500 2.97031300 -0.76739300

C -0.17142700 -0.74076400 -2.52030800

H 0.68129800 -0.26492100 -3.01705700

H 0.19823700 -1.30884200 -1.65515700

H -0.64376800 -1.42839400 -3.22415600

C -1.17227300 3.33399300 0.26716500

H -0.83719100 2.87884700 1.20625000

H -0.32560300 3.89108400 -0.14487800

H -1.97208200 4.03857800 0.50043000

C -4.84952300 1.19443300 -2.44688100

H -5.08967000 0.24559700 -2.93263900

H -5.51567000 1.31894000 -1.58822100

H -5.06420900 2.00008400 -3.15638700

Si_IM1

C 0.20921900 1.97940000 0.98840100

C -0.24446800 0.87930300 1.59201500

C 0.54719900 -0.38658400 2.00698800

H -1.32072300 0.85163100 1.77548000

H -0.12799200 -0.88146800 2.77365100

O 1.79747900 -0.29397100 2.28755500

C -0.67954600 3.08023000 0.54243200

C -0.45586900 3.74042400 -0.67147600

C -1.81757900 3.41330100 1.28862300

C -1.36107100 4.68730200 -1.13874400

C -2.71817900 4.36409900 0.82166000

H -1.98027700 2.93784700 2.25083100

C -2.49725800 5.00151100 -0.39696900

H -1.17442400 5.18494200 -2.08522100

H -3.58915300 4.61651500 1.41808000

H 0.43791700 3.50384300 -1.23895900

H -3.19808200 5.74679300 -0.75919700

Br 2.04142000 2.15776800 0.52417300

C -5.02728100 0.42104800 -1.46645400

C -5.33687700 -0.81450000 -0.90055600

C -4.36934600 -1.47231600 -0.14878400

C -2.78780900 0.32496300 -0.55252800

C -3.76147300 0.98503400 -1.29903600

H -5.77556700 0.94493600 -2.05251700

H -6.31597600 -1.25993600 -1.05028100

H -1.79935300 0.75902700 -0.43841900

H -3.52568100 1.94571100 -1.74617200

C -3.11413100 -0.89380400 0.03398800

C -2.25181900 -1.78322100 0.91212000

C -2.99603800 -3.16260100 0.89391800

H -2.17783700 -1.40115200 1.93565200

C -4.45738600 -2.80709900 0.54970200

H -2.91086700 -3.65762600 1.86306000

H -4.89822100 -3.59733200 -0.06439200

H -5.05384400 -2.73092400 1.46626500

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O -2.43647900 -4.08989600 -0.02675800

C -0.66239000 -2.71830100 -0.69690500

C -1.80300900 -3.55454800 -1.17655400

H -2.49443300 -2.95513700 -1.78410300

H -1.43818300 -4.39393900 -1.76854300

N 0.58030100 -2.64574300 -1.05762800

C 0.25681600 -1.33627400 0.75013600

N 1.13787900 -1.77351900 -0.15089600

C 2.49800500 -1.34534300 -0.37833700

C 2.69948400 -0.43594300 -1.41346300

C 3.53189000 -1.89616000 0.37840300

C 4.01280400 -0.05234700 -1.68189300

C 4.82347000 -1.48170900 0.06989800

C 5.08162200 -0.56109000 -0.94839900

H 4.19836700 0.66761600 -2.47520200

H 5.65235200 -1.88440000 0.64725700

C 1.54125300 0.12551400 -2.19449800

H 1.10894000 -0.62881600 -2.85935900

H 0.75195600 0.48021400 -1.52204700

H 1.86712500 0.97507100 -2.79786200

C 3.24717600 -2.84949900 1.50172300

H 2.75355600 -2.27694200 2.29563800

H 2.58404900 -3.65856300 1.17788400

H 4.17173800 -3.29136000 1.87789100

C 6.49345600 -0.11204800 -1.22377900

H 6.82977500 0.59413100 -0.45791700

H 7.18520900 -0.95864600 -1.21493900

H 6.57140800 0.38400000 -2.19377700

Re_TS2

C 2.20281000 -0.98873200 -0.96082800

C 1.20724500 -0.14799700 -1.27335200

C -0.25218400 -0.32336000 -1.23085500

H 1.53239100 0.83352400 -1.62198800

H -0.77994900 -0.70838600 -2.20317800

O -0.88622600 -1.62950200 -1.24615000

C 3.62733200 -0.64350500 -1.14082700

C 4.01684900 0.16501100 -2.21773700

C 4.60568100 -1.04792300 -0.22406300

C 5.33446800 0.58736900 -2.35131100

C 5.92359800 -0.62856700 -0.36285500

H 4.31675000 -1.68695000 0.60404000

C 6.29454500 0.19716800 -1.42176100

H 5.61491900 1.20905200 -3.19590600

H 6.66488600 -0.94839200 0.36369000

H 3.28094300 0.44269700 -2.96587600

H 7.32504600 0.51966200 -1.53050100

Br 1.84459700 -2.62845900 -0.07533800

C -5.58220400 -2.40992600 1.40486900

C -6.20409100 -1.41599400 0.65402100

C -5.42472800 -0.62097600 -0.18264000

C -3.41950500 -1.83095000 0.47335000

C -4.20419500 -2.62042500 1.30995900

H -6.17721800 -3.03440700 2.06401900

H -7.27769600 -1.26445500 0.71897900

H -2.35205200 -1.99695900 0.33840600

H -3.74138400 -3.41428200 1.88731200

C -4.04969100 -0.82469400 -0.25268000

C -3.39664300 0.16013600 -1.19987900

C -4.56119900 1.14303500 -1.61204500

H -2.96363400 -0.34677300 -2.06437400

C -5.86654300 0.47915600 -1.11321000

H -4.56510000 1.27962900 -2.69419800

H -6.50260400 1.23169700 -0.63540800

H -6.43402500 0.07126600 -1.95648500

N -2.32264300 0.90689000 -0.55039500

O -4.40699200 2.45757800 -1.10097400

C -2.57616000 1.98929300 0.25130800

C -3.97456900 2.50783600 0.24602500

H -4.61984900 1.90753000 0.90323000

H -3.99501700 3.54788600 0.57085500

N -1.49943600 2.46485700 0.79163400

C -0.98065500 0.69049700 -0.52733400

N -0.50517500 1.63456500 0.32037000

C 0.75974700 1.53340200 0.99367300

C 0.97494400 0.40203100 1.78609100

C 1.74601000 2.48628900 0.74007400

C 2.25695300 0.21832100 2.29964300

C 3.00649500 2.26639000 1.28910500

C 3.28217800 1.13281200 2.05597500

H 2.46220300 -0.67551000 2.88417800

H 3.80054800 2.98199800 1.09029800

C -0.11266300 -0.61737800 2.00692300

H -1.06351500 -0.13409400 2.25790700

H -0.26636200 -1.23540200 1.11272700

H 0.16021200 -1.28629400 2.82551500

C 1.45331000 3.67109300 -0.13989900

H 1.18503900 3.34828300 -1.15226600

H 0.60891700 4.24870400 0.24634900

H 2.32419800 4.32490800 -0.20953100

C 4.66056900 0.91375600 2.62229900

H 4.85606600 -0.15006500 2.77943100

H 5.42561100 1.30283600 1.94611800

H 4.77007600 1.42057000 3.58701200

Re_TS2d

C 2.05922600 0.02590300 -1.40724500

C 1.13095400 0.53992900 -0.59283000

C -0.35815400 0.40623500 -0.65297500

H 1.53192100 1.09208400 0.25636900

H -0.80314900 1.61381100 -0.22525800

O -1.01226900 0.29967200 -1.78909600

C 3.50834500 0.17597700 -1.16201800

C 3.99991800 1.35913200 -0.59328300

C 4.40243600 -0.87843400 -1.38486700

C 5.33613400 1.47315100 -0.22993300

C 5.74006700 -0.76103100 -1.02281600

H 4.03331400 -1.79352500 -1.83536300

C 6.21383000 0.41204700 -0.44042100

H 5.69677400 2.39978100 0.20622100

H 6.41627800 -1.59228800 -1.19778200

H 3.32582700 2.19778400 -0.44832100

H 7.25893300 0.50231100 -0.16138600

Br 1.55922300 -1.16341700 -2.80724500

C -1.83638700 -4.94926300 -1.16593000

C -2.91303300 -4.70613400 -0.31361200

C -3.29925700 -3.39017300 -0.08000600

C -1.55437600 -2.57477100 -1.56634500

C -1.16285900 -3.89398300 -1.78472700

H -1.51974800 -5.97178700 -1.34891500

H -3.43520800 -5.53051200 0.16384300

H -1.06378000 -1.72015600 -2.03116900

H -0.31880000 -4.09490100 -2.43831900

C -2.62043200 -2.34398600 -0.70464300

C -3.16342000 -1.00233500 -0.26839400

C -4.49515200 -1.37737200 0.44254700

H -3.28358300 -0.30746600 -1.09852300

C -4.38781200 -2.87393800 0.82661700

H -5.29947000 -1.25439600 -0.28595000

H -4.10506800 -3.00342400 1.87739000

H -5.34405300 -3.38696500 0.69296000

N -2.27510500 -0.36275000 0.72406900

O -4.83013700 -0.49650400 1.50061100

C -2.51580900 -0.40189200 2.07917400

C -3.92460800 -0.52275100 2.58071300

H -4.03578800 -1.42496300 3.19494100

H -4.16283000 0.33776700 3.21014100

N -1.44564900 -0.26504800 2.78771400

C -0.92518500 -0.11182100 0.56892900

N -0.43053800 -0.15096500 1.84872700

C 0.93488800 -0.28523900 2.23187500

C 1.67855600 -1.36322800 1.73379300

C 1.51371500 0.72400300 3.01111700

C 3.05079600 -1.36917600 1.98660300

C 2.88308300 0.66061800 3.25173200

C 3.67150900 -0.36652700 2.72868800

H 3.65351600 -2.17501600 1.57309000

H 3.35220100 1.44814100 3.83759700

C 1.05198400 -2.45230200 0.90417800

H 0.00916600 -2.63161500 1.18293500

H 1.06595600 -2.19675900 -0.16231000

H 1.60682200 -3.38514200 1.02973200

C 0.67524900 1.86419800 3.52251900

H 0.06650100 2.28601300 2.71520600

H -0.02238100 1.52572500 4.29379000

H 1.30524900 2.65352300 3.93760600

C 5.15716800 -0.40312900 2.97506600

H 5.67478500 -0.89252200 2.14670000

H 5.56386800 0.60623800 3.07805100

H 5.38885700 -0.95186800 3.89437000

C -1.37882300 4.63860700 -2.19721700

C -0.65882300 3.36847000 -1.66742600

H -1.80245500 4.46339400 -3.19046400

H -0.68675200 5.48251900 -2.27699800

H -0.61113100 2.54312400 -2.38320800

H 0.35886400 3.58428300 -1.32442100

C -3.47554600 3.94799100 -1.29032900

H -4.26050000 4.22435200 -0.57904500

H -3.93315400 3.89100800 -2.28230500

C -2.81403600 2.59457000 -0.90684100

H -3.32277200 2.10356900 -0.06968100

H -2.75075200 1.88246600 -1.73256800

C -1.38301400 3.84311000 0.59156600

H -1.97830200 3.44361100 1.41995400

H -0.34746200 3.93987800 0.93408900

C -1.94900800 5.19073100 0.05425300

H -2.75255300 5.56212500 0.69739400

H -1.16871600 5.95757800 0.02148800

N -2.47546100 5.02078700 -1.30024700

N -1.41420500 2.85560000 -0.49961800

Re_TS2w

C -1.88461100 -1.09455800 0.64797700

C -1.26074800 -0.28841000 1.50733700

C 0.22026500 -0.03675000 1.56107300

H -1.88490900 0.19964000 2.25323900

H 1.40310400 -0.99263300 2.61603300

O 0.96706600 -1.21997300 1.72278400

C -3.33484800 -1.38123700 0.63817900

C -4.04511000 -1.37452600 1.84489100

C -4.03208100 -1.61345200 -0.55316100

C -5.42257100 -1.56662400 1.85566100

C -5.40819400 -1.80886800 -0.53898900

H -3.48486100 -1.63389700 -1.48951200

C -6.11042900 -1.78287800 0.66462100

H -5.95581300 -1.56556300 2.80074900

H -5.93402800 -1.98423000 -1.47226900

H -3.50866500 -1.24519000 2.77922500

H -7.18367700 -1.94306200 0.67478800

Br -0.86120300 -1.88273100 -0.75198200

C 5.18349100 -2.81200300 -1.29610300

C 5.88917200 -1.73578200 -0.76319800

C 5.19192600 -0.76353000 -0.05244400

C 3.10034100 -1.95110300 -0.40139000

C 3.80249200 -2.91794700 -1.11735100

H 5.71247800 -3.57571200 -1.85744200

H 6.96295400 -1.65469300 -0.90451800

H 2.02834500 -2.02215900 -0.24310700

H 3.27089000 -3.76590400 -1.53675600

C 3.81449200 -0.87717300 0.12076500

C 3.27446000 0.29113100 0.91481200

C 4.47075000 1.30988100 0.97486400

H 2.95750500 0.02124900 1.92640900

C 5.72343200 0.47492400 0.62449000

H 4.53830100 1.74338200 1.97400900

H 6.39876400 1.06614600 -0.00150100

H 6.27075100 0.21295700 1.53654500

N 2.11785400 0.90528800 0.25271900

O 4.32910600 2.43742000 0.11951700

C 2.28620700 1.78875600 -0.77798300

C 3.68681400 2.17712700 -1.11263600

H 4.18974400 1.37934900 -1.67712100

H 3.69414400 3.09663500 -1.69770400

N 1.15313400 2.24445300 -1.21287900

C 0.78783300 0.76729700 0.46058500

N 0.22469100 1.59888800 -0.43538200

C -1.17570600 1.81136000 -0.64915300

C -1.75925400 1.30389300 -1.81193000

C -1.90205800 2.47011700 0.34643100

C -3.14757800 1.38655600 -1.90914400

C -3.28576000 2.52118400 0.20165800

C -3.92639200 1.95529100 -0.90143800

H -3.63487000 0.97431000 -2.78973600

H -3.87824000 3.00423900 0.97472400

C -0.93651700 0.72654900 -2.93302300

H -0.56399700 1.52921100 -3.57667600

H -0.07664100 0.16956500 -2.55968500

H -1.54420000 0.04984600 -3.53754400

C -1.21390400 3.08237300 1.53858200

H -0.86813100 2.32396900 2.24997900

H -0.33884500 3.66161500 1.22994300

H -1.89678800 3.74879300 2.06805900

C -5.42890100 1.92198200 -0.97798800

H -5.80561200 1.04564300 -0.43838600

H -5.87134700 2.81231900 -0.52472700

H -5.77436800 1.85101400 -2.01185500

O 1.54134300 0.14660000 3.69334300

H 2.20276700 0.83523600 3.81396200

H 0.60537600 0.49924800 2.58794400

Re_TS22w

C 1.90885100 1.02647100 0.69806500

C 1.28578500 0.09319900 1.41736800

C -0.19184700 -0.19031000 1.43152700

H 1.90112800 -0.49800700 2.09438700

O -0.94116600 0.95142000 1.79212400

C 3.35625100 1.32495100 0.74633500

C 4.05795000 1.13061100 1.94202800

C 4.05930500 1.75195300 -0.38615300

C 5.43235200 1.33543300 1.99696400

C 5.43255500 1.95946500 -0.32724900

H 3.51970200 1.91760600 -1.31259700

C 6.12594500 1.74999700 0.86321400

H 5.95822500 1.18637100 2.93446600

H 5.96324400 2.28815800 -1.21547400

H 3.51712100 0.84204900 2.83740000

H 7.19684000 1.91982900 0.90903600

Br 0.88946900 2.01287700 -0.57305500

C -5.05934500 3.05285700 -1.13532300

C -5.79166600 1.91780400 -0.79559900

C -5.13009100 0.84394500 -0.20716800

C -3.02096900 2.04795700 -0.29123500

C -3.68674700 3.11730700 -0.88541300

H -5.56052100 3.89581000 -1.60073300

H -6.85910600 1.87052100 -0.99079600

H -1.95592500 2.08401700 -0.08118200

H -3.13362000 4.01185400 -1.15296300

C -3.76090700 0.91606400 0.03556600

C -3.25753200 -0.35792700 0.67700500

C -4.46707000 -1.35875200 0.56708700

H -2.99111200 -0.21793100 1.72710400

C -5.69713500 -0.47200600 0.26266900

H -4.57912600 -1.89962400 1.50767400

H -6.33586600 -0.96602300 -0.47641200

H -6.29677700 -0.33369900 1.16890100

N -2.08653900 -0.89033400 -0.03040300

O -4.29645000 -2.38073500 -0.40639500

C -2.23793000 -1.62733500 -1.17442200

C -3.63091000 -1.96849800 -1.58334000

H -4.12575100 -1.10735000 -2.05482900

H -3.62296000 -2.80766100 -2.27900600

N -1.10029900 -2.02697500 -1.64731000

C -0.75728900 -0.79091600 0.21767400

N -0.18198500 -1.49689200 -0.77516500

C 1.22169700 -1.67374400 -1.00246200

C 1.81026700 -0.99358000 -2.07271700

C 1.94433500 -2.47149300 -0.11232100

C 3.19830000 -1.05118800 -2.17199900

C 3.33075500 -2.49066700 -0.25590900

C 3.97428200 -1.76215500 -1.25525300

H 3.68904900 -0.51220300 -2.97931700

H 3.92150100 -3.08435900 0.43750300

C 0.98777700 -0.26575500 -3.10336300

H 0.59469200 -0.97474700 -3.83839700

H 0.14045000 0.25459600 -2.65441500

H 1.60175400 0.47171000 -3.62510500

C 1.26261400 -3.26921800 0.96863200

H 1.04247600 -2.67876200 1.86739500

H 0.31518200 -3.68198200 0.60847800

H 1.90024100 -4.10287000 1.27053300

C 5.47693100 -1.71347800 -1.32302700

H 5.84694900 -0.87657300 -0.71981900

H 5.92342900 -2.63189700 -0.93473300

H 5.82551500 -1.56484100 -2.34789600

O -2.25662100 -0.17701900 3.77019500

O -0.45343100 -1.82694400 3.47396100

H -0.34326700 -1.08212100 2.31660100

H -1.40692900 0.72283900 2.63931300

H -2.29327700 0.21702600 4.64625900

H -1.51644400 -0.94070200 3.78681200

H -0.86421800 -2.67203700 3.25274900

Re_IM2

C 2.00048700 -1.29343100 -0.88122800

C 1.21272600 -0.24392700 -1.18591200

C -0.22651400 -0.20451500 -1.29856500

H 1.74558500 0.70166600 -1.26844400

H -0.66535100 -2.06006000 -1.63610800

O -0.93373900 -1.19443000 -1.97755600

C 3.45939200 -1.22847400 -0.73075100

C 4.18554700 -0.28973100 -1.48114500

C 4.15098300 -2.01044500 0.20461200

C 5.54995000 -0.12082700 -1.27980800

C 5.51723800 -1.84326800 0.39725300

H 3.60739000 -2.74465600 0.78906800

C 6.22521500 -0.89698600 -0.34013300

H 6.09097000 0.60917600 -1.87368000

H 6.03130100 -2.45727800 1.12993700

H 3.67690200 0.29266600 -2.24216800

H 7.29309400 -0.77333800 -0.19232200

Br 1.14868500 -2.92691900 -0.34021900

C -4.57348600 -2.52408000 2.10068100

C -5.48079200 -1.71967800 1.41624800

C -5.01961300 -0.91798600 0.37516000

C -2.75909300 -1.73885700 0.70081900

C -3.22267900 -2.53386500 1.74576800

H -4.91868900 -3.14951400 2.91776500

H -6.53092100 -1.71467300 1.69387500

H -1.70813400 -1.74937000 0.42485600

H -2.52795600 -3.16768200 2.28745000

C -3.67146400 -0.92946000 0.02674600

C -3.38468600 0.03085900 -1.10744700

C -4.75049000 0.77599300 -1.35357900

H -3.06318400 -0.49570100 -2.00466800

C -5.80553800 0.01968200 -0.50599200

H -4.99738400 0.73929900 -2.41517700

H -6.41155900 0.73684600 0.05788200

H -6.49222300 -0.53442200 -1.15427200

N -2.33684100 0.98543400 -0.76127800

O -4.71408800 2.16139900 -1.05940500

C -2.61878000 2.09940300 -0.00498900

C -4.05581000 2.46697300 0.15254800

H -4.49896200 1.91807200 0.99790600

H -4.15710300 3.53689500 0.33490200

N -1.56999500 2.68954000 0.44724100

C -0.95865500 0.80896700 -0.73356200

N -0.51804600 1.89782300 0.00350900

C 0.78469600 2.06937100 0.55351300

C 1.26065300 1.15523400 1.50263200

C 1.58292600 3.10470400 0.05431200

C 2.59850600 1.25324700 1.88207100

C 2.90841200 3.17334800 0.47716800

C 3.44079900 2.23677100 1.36537600

H 2.99789400 0.52775200 2.58798200

H 3.54740600 3.96062100 0.08429900

C 0.39553600 0.05226400 2.05091200

H -0.66725600 0.30062800 1.99287100

H 0.55991300 -0.87610500 1.49130300

H 0.64881500 -0.13910200 3.09648000

C 1.01778700 4.07300000 -0.94940900

H 0.66645200 3.54314900 -1.84110500

H 0.15559000 4.60364000 -0.53633000

H 1.77092600 4.80290200 -1.25191200

C 4.89842200 2.26068700 1.74433700

H 5.42529500 1.42851100 1.26480000

H 5.37645800 3.19142900 1.43099300

H 5.02749800 2.15563900 2.82507800

TS3(RR)

H -0.53295600 -1.09023900 -2.30658500

C 1.73466300 0.08359200 -0.72713200

C 0.42752900 0.58331900 -0.48362600

C -0.73217600 0.43831700 -1.18445800

H 0.30988500 1.13030000 0.44302700

O -0.99449400 -0.23059300 -2.34147600

C 2.86161500 0.61264000 0.06522400

C 2.64433600 1.14370400 1.35311500

C 4.18905900 0.54989000 -0.38895100

C 3.69700500 1.62858600 2.11874700

C 5.24102600 1.02123200 0.38865700

H 4.39241400 0.12341000 -1.36471300

C 5.00700500 1.57707900 1.64263300

H 3.48865200 2.04223600 3.10224400

H 6.25379300 0.95080200 0.00398200

H 1.64968600 1.15068300 1.78836700

H 5.82830500 1.95432300 2.24349300

Br 2.09217600 -0.16293900 -2.59967700

C -4.32916000 -2.14806900 2.90145600

C -5.36065700 -2.05292000 1.96826700

C -5.09152400 -1.49035100 0.72237100

C -2.76720400 -1.14338500 1.34793500

C -3.04236900 -1.69810900 2.59450800

H -4.52789000 -2.58332100 3.87600800

H -6.35858500 -2.40601900 2.21199200

H -1.74896800 -0.84201800 1.11144100

H -2.23362800 -1.80000500 3.31096700

C -3.80642800 -1.04630100 0.42782200

C -3.74036500 -0.45302700 -0.96145500

C -5.23407100 -0.36463900 -1.42475100

H -3.11446900 -1.04999500 -1.63003400

C -6.01802400 -1.27695100 -0.45011900

H -5.33009400 -0.69773400 -2.45822400

H -6.96942500 -0.80583100 -0.18219500

H -6.25433100 -2.22911300 -0.93668900

N -3.16506300 0.89595500 -0.87122300

O -5.73838800 0.96723400 -1.44846500

C -3.89553600 1.93928800 -0.37774300

C -5.38035000 1.76439700 -0.34215800

H -5.67888100 1.30492300 0.61210400

H -5.88093000 2.72802500 -0.44397900

N -3.13900400 2.92909600 -0.00909900

C -1.86551700 1.23619800 -0.76628300

N -1.86868700 2.48566900 -0.26444300

C -0.71806600 3.28241200 0.06589700

C -0.47056000 3.50921000 1.42601200

C 0.16350500 3.67515300 -0.94493500

C 0.70830400 4.16812900 1.76249100

C 1.33400400 4.32132700 -0.54731200

C 1.62998200 4.56456700 0.79180200

H 0.92930600 4.34443100 2.81246600

H 2.04680600 4.61823500 -1.31297200

C -1.40429800 2.98697100 2.48697500

H -0.97561800 3.14463100 3.47788300

H -2.37813500 3.48106100 2.44315900

H -1.57898700 1.91086700 2.36089000

C -0.04421400 3.34050100 -2.39788800

H 0.53555400 2.44573200 -2.65602900

H -1.09120900 3.14481100 -2.63890300

H 0.30447700 4.16294000 -3.02648000

C 2.94572300 5.17927200 1.18622100

H 3.70584300 4.39504400 1.27788200

H 3.29151400 5.89499500 0.43681100

H 2.87342900 5.69224100 2.14809500

N 0.35482100 -2.42870600 -1.01274300

C -0.85737100 -2.89233300 -0.62107000

O -1.87316500 -2.81187600 -1.30321900

O -0.84571100 -3.59989100 0.53999400

C -2.02252600 -4.35829100 0.78764100

H -1.90581200 -4.77044600 1.79032300

H -2.91769100 -3.73610900 0.73661500

H -2.11039500 -5.16678800 0.05561300

C 5.42090600 -3.12894400 -0.17268800

C 4.77272700 -3.26268100 -1.39973600

C 3.41342000 -2.96155500 -1.52289900

C 2.73714800 -2.50225100 -0.40389100

C 3.39701800 -2.39054400 0.82882400

C 4.73951000 -2.69810900 0.97007300

H 6.47608300 -3.37219000 -0.09648800

H 5.32729300 -3.61397000 -2.26335400

H 2.88630300 -3.06680000 -2.46440700

H 5.24376100 -2.60371500 1.92605900

C 1.34101100 -2.10170000 -0.20055000

C 1.24603400 -1.73968000 1.28087900

O 0.30295700 -1.26248300 1.89164300

N 2.49932100 -1.95516200 1.80935600

C 2.86349100 -1.63424700 3.16691400

H 3.15300300 -2.53676900 3.71461300

H 3.69062100 -0.91716300 3.17517900

H 1.98818800 -1.18588400 3.63889000

TS3(RS)

H -1.01101500 -1.73673200 -1.87441600

C 1.52612100 -0.23488300 -0.63446000

C 0.21669400 0.29234600 -0.35283100

C -1.00552800 0.02776000 -0.89072300

H 0.19637000 1.02773700 0.44238700

O -1.42022400 -0.79895300 -1.86737600

C 2.67714200 0.61825500 -0.22811800

C 2.63599000 1.32512500 0.98825100

C 3.85751400 0.70527500 -0.98597000

C 3.71303700 2.09770100 1.40925800

C 4.93057900 1.48054800 -0.56128500

H 3.92436200 0.16250300 -1.92044400

C 4.86849100 2.18783800 0.63744500

H 3.64259300 2.62639200 2.35605600

H 5.82428900 1.52705100 -1.17637400

H 1.76630200 1.26236600 1.63724100

H 5.70649900 2.79513000 0.96545900

Br 1.63380800 -0.87503300 -2.45734500

C -3.69335400 -2.90024700 2.76082400

C -4.78226600 -2.05108900 2.56411200

C -4.84835700 -1.30967400 1.39144100

C -2.77286500 -2.29426400 0.60159800

C -2.70040000 -3.02259400 1.78876100

H -3.62531300 -3.48037400 3.67588200

H -5.56492900 -1.97236800 3.31301000

H -2.00548300 -2.41971800 -0.15090900

H -1.85213500 -3.68269300 1.94088300

C -3.84262200 -1.42546800 0.42719100

C -4.13033400 -0.51641500 -0.74552700

C -5.64136100 -0.21178500 -0.56022500

H -3.87777900 -0.94170000 -1.71661700

C -5.91190100 -0.33622100 0.95501500

H -6.18438900 -1.00309800 -1.08150700

H -5.79002200 0.62352300 1.47130400

H -6.92982200 -0.68019900 1.15386500

N -3.39939300 0.77479300 -0.64284900

O -6.06083100 0.99000500 -1.17249000

C -4.00583400 1.99478600 -0.50994700

C -5.49310600 2.14866600 -0.61403800

H -5.91891500 2.38768200 0.36885800

H -5.71703300 2.97708300 -1.28889000

N -3.13645100 2.94703800 -0.34417300

C -2.06398000 0.98848200 -0.57706100

N -1.93017200 2.31526100 -0.39642500

C -0.71647700 3.09183700 -0.34511600

C -0.35482200 3.63693000 0.89030700

C 0.07041600 3.20934600 -1.49409700

C 0.84766600 4.33508100 0.95631100

C 1.26871800 3.91111900 -1.36686600

C 1.67614200 4.47188400 -0.15802100

H 1.16099800 4.75283100 1.90996100

H 1.91522700 3.99295600 -2.23737200

C -1.20468600 3.41109400 2.11273100

H -0.74688700 3.87657300 2.98677800

H -2.20889400 3.82326600 1.98220600

H -1.31148600 2.33889100 2.31887900

C -0.27429500 2.54355800 -2.79863600

H 0.25110300 1.58372700 -2.87263500

H -1.34476300 2.34998900 -2.90227900

H 0.04212500 3.16927400 -3.63591600

C 2.99027100 5.20023100 -0.06246500

H 3.76963700 4.65744000 -0.60302700

H 2.91134000 6.20390500 -0.49303300

H 3.30958500 5.30123000 0.97737800

N 0.32876100 -2.63737000 0.00109600

C 0.30052500 -3.35598400 -1.13358100

O -0.61241000 -3.22526500 -1.97189900

O 1.24720500 -4.28719500 -1.29043200

C 1.43629500 -4.75085500 -2.62203900

H 2.23537400 -5.48876200 -2.56868800

H 0.52015100 -5.19465300 -3.01580000

H 1.74139800 -3.91263000 -3.25516300

C 1.98506000 -0.43192500 4.31161700

C 0.66109400 -0.54090100 3.88034400

C 0.36904100 -1.09156100 2.62898100

C 1.42125000 -1.50653200 1.82983400

C 2.74379600 -1.40079300 2.27422700

C 3.05003300 -0.86616200 3.51914100

H 2.19428100 -0.00411500 5.28743100

H -0.14367100 -0.20563200 4.52668500

H -0.65027200 -1.18954200 2.26479200

H 4.07718200 -0.77246300 3.85555800

C 1.43105300 -2.04623400 0.45717100

C 2.91716600 -2.30756000 0.16079000

O 3.45849300 -2.69927900 -0.84962400

N 3.60638900 -1.87588300 1.29406300

C 5.03728800 -1.69162900 1.31121200

H 5.27950500 -0.63039500 1.44305500

H 5.49799100 -2.27608500 2.11403300

H 5.41624000 -2.03414200 0.34769800

TS3(SR)

H 1.33080700 -1.37770400 -1.63599200

C -1.76370500 -0.51801400 -0.83473700

C -0.71411000 0.44500200 -0.59764700

C 0.60961600 0.36875100 -0.89235900

H -0.96545500 1.22107300 0.11909300

O 1.32647400 -0.34459600 -1.77660800

C -3.17718000 -0.08413100 -0.62156100

C -3.48713000 0.83258000 0.39892600

C -4.24651700 -0.63752900 -1.34329800

C -4.80333100 1.19418500 0.66566800

C -5.56023500 -0.26915400 -1.07619400

H -4.03940600 -1.36266100 -2.12045300

C -5.85052800 0.65314600 -0.07421600

H -5.00525600 1.90031400 1.46535900

H -6.36229500 -0.71086100 -1.65947300

H -2.70477900 1.25163800 1.02536500

H -6.87649000 0.94203000 0.13012400

Br -1.48043900 -1.50199900 -2.47638800

C 6.82328200 -1.11468400 -1.34109700

C 6.64506900 -1.47764100 -0.00819500

C 5.39714500 -1.28808300 0.57791400

C 4.51623700 -0.39224300 -1.50236700

C 5.76796400 -0.57941000 -2.08300900

H 7.79223800 -1.25311700 -1.81004000

H 7.46659900 -1.89890700 0.56362300

H 3.67641000 0.00028300 -2.06847700

H 5.92355000 -0.31355300 -3.12333500

C 4.35300300 -0.74542100 -0.16685000

C 3.10097600 -0.62480800 0.67158300

C 3.57638100 -0.93038600 2.13818100

H 2.30764000 -1.31573900 0.36647200

C 4.94961200 -1.62066200 1.97953200

H 2.84405500 -1.56830100 2.63461500

H 5.63422100 -1.27021500 2.75804600

H 4.84324200 -2.70358900 2.10283100

N 2.54519200 0.72908300 0.61057100

O 3.65493700 0.22410800 2.96926600

C 3.05427200 1.76129100 1.34706100

C 4.11818200 1.39881900 2.33007700

H 5.08356000 1.24362100 1.82933900

H 4.21920500 2.17717500 3.08608300

N 2.37308100 2.85551400 1.17342500

C 1.47364800 1.19958900 -0.05093500

N 1.39805900 2.49317700 0.27981200

C 0.47446400 3.45567700 -0.25076100

C 0.58011600 3.79755400 -1.60108700

C -0.49471600 3.98479300 0.60452100

C -0.34155300 4.71903700 -2.09391000

C -1.38948600 4.90262300 0.06053500

C -1.33078000 5.27598600 -1.28313100

H -0.28489900 5.00648000 -3.14060500

H -2.15740100 5.32884700 0.70096500

C 1.63213200 3.18668200 -2.48934300

H 2.61297100 3.18836200 -2.00334600

H 1.38666400 2.14843600 -2.73985300

H 1.71282600 3.74835800 -3.42123600

C -0.56984600 3.56192700 2.04707100

H -0.59572300 2.46998100 2.14258200

H 0.30198000 3.91459500 2.60565600

H -1.47084100 3.96051300 2.51637500

C -2.33972900 6.23717100 -1.85504600

H -2.67172500 6.95668600 -1.10327600

H -1.92539400 6.78897600 -2.70159200

H -3.22282000 5.69675400 -2.21043800

N 0.09338400 -2.15463700 0.32682700

C 0.47989200 -3.03697300 -0.59689300

O 1.45281500 -2.81159500 -1.35572200

O -0.15009900 -4.21629300 -0.63489800

C -0.04219100 -4.93849700 -1.85490700

H -0.50269000 -4.35535600 -2.65766300

H 1.00144600 -5.14450700 -2.09835300

H -0.59722600 -5.86293700 -1.70276600

C -2.52141900 -0.01255700 4.13818500

C -1.20953900 0.26582900 3.75205500

C -0.67378100 -0.32361500 2.60123700

C -1.47371800 -1.16992300 1.85328800

C -2.77533300 -1.46912700 2.27150700

C -3.32467100 -0.89387500 3.41024300

H -2.92467800 0.45275100 5.03217600

H -0.60035400 0.93301700 4.35357900

H 0.35304000 -0.13629600 2.29275200

H -4.34017100 -1.11635500 3.72017400

C -1.20307000 -1.88785500 0.58897500

C -2.47108900 -2.73395000 0.36514900

O -2.77551300 -3.47498400 -0.54259400

N -3.34571100 -2.37855200 1.39276800

C -4.73648200 -2.76095000 1.39975500

 H -4.97752500 -3.34887200 2.29125800

H -5.37095600 -1.86848100 1.36329200

H -4.90706300 -3.36463600 0.50780100

TS3(SS)

H 0.75010000 -1.93185600 -0.64832600

C -1.67148100 -0.39083800 -0.95303300

C -0.49325500 0.34394600 -0.59122000

C 0.80234200 -0.06485500 -0.57183500

H -0.68514600 1.26828400 -0.06838000

O 1.30948100 -1.23514600 -1.05764500

C -2.96005900 0.33859500 -1.09100900

C -3.12092700 1.64636500 -0.59496400

C -4.09132000 -0.28873300 -1.63814900

C -4.34678000 2.29668100 -0.66688200

C -5.31764200 0.36423600 -1.70150800

H -4.00325400 -1.30020800 -2.02039600

C -5.45592200 1.66490200 -1.22496700

H -4.43022000 3.30725300 -0.27597700

H -6.16962700 -0.15320900 -2.13189000

H -2.29400700 2.17855300 -0.14044300

H -6.41101600 2.17689600 -1.28614500

Br -1.39091800 -1.68662700 -2.35890800

C 6.59033700 -1.62967700 -2.68837300

C 6.87027000 -1.85709000 -1.34241900

C 5.88007100 -1.60425100 -0.39787000

C 4.33982100 -0.91822100 -2.14640200

C 5.33500100 -1.16706000 -3.08853100

H 7.35574100 -1.81528100 -3.43525200

H 7.84670800 -2.22081400 -1.03596500

H 3.35107900 -0.58142300 -2.44490200

H 5.13259400 -1.00464800 -4.14214700

C 4.63346700 -1.13450000 -0.80488300

C 3.72379400 -0.93976800 0.38423500

C 4.66382600 -1.06632500 1.63309800

H 2.93292800 -1.68034100 0.45743500

C 5.92166100 -1.79104500 1.09962800

H 4.14225200 -1.62540800 2.40974100

H 6.81797700 -1.37707500 1.57136300

H 5.88161600 -2.85589100 1.35438400

N 3.07464500 0.37568800 0.35857200

O 4.99907600 0.17078400 2.25132600

C 3.75271100 1.47970900 0.79154600

C 5.11051300 1.26831900 1.37209700

H 5.85153000 1.09099800 0.57954400

H 5.40533400 2.14130600 1.95459500

N 3.02135700 2.55027000 0.73527000

C 1.83632400 0.78104600 -0.00368200

N 1.83315900 2.10967300 0.22265500

C 0.77134600 3.05671800 0.02422600

C 0.53188500 3.53472500 -1.26647100

C 0.01946900 3.43108200 1.13909500

C -0.51974700 4.43170700 -1.42503200

C -1.01664300 4.34263600 0.92700000

C -1.30046700 4.84638000 -0.34205700

H -0.73968100 4.81347600 -2.41908800

H -1.62527800 4.64710600 1.77436100

C 1.35227500 3.05240200 -2.43144800

H 2.42298600 3.11511100 -2.21517500

H 1.11438600 2.00639300 -2.65695300

H 1.14311000 3.64655700 -3.32223600

C 0.29444800 2.82172900 2.48640700

H 0.13664000 1.73769500 2.44524800

H 1.32336400 3.01632800 2.80240300

H -0.38914700 3.22568000 3.23439200

C -2.43667400 5.81135300 -0.56094800

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H 3.25929500 -2.10349400 -2.67894400

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IM3(RS)

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C 4.19254700 2.42720900 2.11097500

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C -5.92594600 1.33100200 0.20379700

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H 5.82652700 -1.48588400 -0.69122400

IM3(SR)

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C -0.48137600 4.60811100 0.97829600

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C -2.98749400 -0.18533400 3.60721700

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H -5.72218600 -1.92068900 -1.58841500

IM3(SS)

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C 2.99361600 1.54495200 -0.58728000

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C 1.75620800 -1.50131800 0.04995900

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H 3.17365000 -0.58495500 -3.61141200

TS4(RR)

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H 2.13470400 -3.36088200 2.98586100

TS4(RS)
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H -3.28163800 -0.43773700 2.22735700

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C 0.54410500 4.84773000 2.13621700

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C 2.83934600 -1.36270300 3.50212900

C 1.90856500 -1.35875600 2.45948300

C 2.27931100 -1.88579000 1.23323300

C 3.57418500 -2.38588900 1.05371400

C 4.51407200 -2.38772000 2.07446100

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H 0.90288800 -0.97472700 2.59309700

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H 4.78049900 -3.63928800 -1.83371300

TS4(SR)

H -1.65064200 1.49181900 -0.13198500

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C 0.83725000 0.00569500 -0.30839000

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C -1.43501600 -3.19606100 1.57309400

C -2.64807900 -1.49738300 2.79884700

C -1.92755100 -4.17567100 2.43096100

C -3.12706900 -2.48262900 3.65587300

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C 6.27106400 -2.72991800 -1.57368100

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H 4.24858900 -1.62973500 -4.08190700

C 4.26840200 -1.70961400 -0.70846400

C 3.59602700 -1.36389300 0.60156000

C 4.68531400 -1.65844000 1.69924800

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C 5.76206900 -2.50903700 0.98401200

H 4.23673400 -2.19221000 2.53736900

H 6.75842800 -2.17110200 1.28518600

H 5.67563700 -3.55932800 1.28127600

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C 5.47994600 0.58083200 1.39410900

H 6.13814500 0.27426300 0.56847400

H 5.95880400 1.38139600 1.95744800

N 3.66115700 2.21171000 0.64305200

C 2.10944900 0.66673900 0.21964300

N 2.38643400 1.96570800 0.22258700

C 1.43821900 3.01524800 -0.06558800

C 1.06330600 3.24367300 -1.39312400

C 0.87125100 3.66922700 1.02994800

C 0.00149700 4.11869700 -1.59531900

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H 2.11404200 3.40378800 -3.24630400

C 1.34703400 3.39947400 2.43077200

H 1.24006900 2.33662200 2.66619000

H 2.39006000 3.70559700 2.56040200

H 0.72152300 3.93537000 3.14493900

C -1.87523800 5.57605400 -0.79413900

H -2.16869000 6.14710400 0.08868900

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C -2.28465200 -0.45731400 -0.35489100

C -3.74460400 -0.51061300 0.21416400

 O -4.30819100 0.35076600 0.83712800

N -4.28038500 -1.73054300 -0.14658100

C -5.58515000 -2.17177500 0.27747000

H -6.25445500 -2.29659500 -0.58032900

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H -5.98361100 -1.40333200 0.94036100

TS4(SS)

H -0.86146900 -1.38191600 -1.88023000

C -1.60568300 0.13171600 0.08961700

C -0.31183600 0.58163700 0.31975500

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C -2.65738600 0.93297000 0.81349500

C -2.51871400 1.01495300 2.20631400

C -3.76456200 1.53415700 0.20850600

C -3.47148000 1.67280900 2.97931700

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H -1.66321500 0.53889100 2.67920000

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C 6.36359600 -2.38592500 -2.09555900

C 6.72865600 -2.40561500 -0.75183600

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H 4.84240400 -1.90619800 -3.54015200

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H 5.91135500 2.13909300 1.94397500

N 3.55813300 2.61654300 0.60713300

C 2.13301800 0.90677600 0.35780400

N 2.30130700 2.22622300 0.25035600

C 1.30883000 3.15332800 -0.22603500

C 0.85871300 3.01059500 -1.53964100

C 0.73117300 4.02335200 0.70373100

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C -1.43750200 -5.41070300 -0.36238600

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H -2.01758600 -2.83086700 3.65514200

IM4(RR)

H 1.10473800 -0.76794800 -2.23139600

C 1.22204500 0.10481800 0.24122600

C -0.11451900 0.37396400 0.22870400

C -1.19174100 0.00296300 -0.65516500

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C 1.78972600 0.52922200 2.62868400

C 2.83279000 1.91942800 0.94307300

C 2.45840400 1.23239400 3.62775600

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C 3.31420000 2.27595900 3.28855000

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H -1.18322200 -3.98395700 1.83430900

C -3.60439200 -2.21096800 0.30508400

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C -5.59802600 -1.42569000 -0.76363600

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C 4.12717000 2.38554200 -2.16710700

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C -5.19897100 -2.08490600 0.48136600

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C -0.86016800 3.41711800 0.29101600

C -0.73376500 3.99229400 1.55991100

C -0.14317900 3.83340400 -0.82740800

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C 1.00752100 5.41416100 0.63253100

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H 4.76039500 3.10805500 -0.77416500

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H 3.99974500 0.22134100 4.24049600

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H 4.89259600 -3.07670700 -2.10166600

IM4(SS)

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C -1.72959100 -0.16704000 -1.15810500

C -0.64829200 0.36033900 -1.76109900

C 0.81235300 0.42315200 -1.50325100

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C 3.98303600 -1.66566800 0.91103800

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H -2.95500000 -5.41547600 -0.96582600

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H -4.91667500 0.80743000 2.07503600

TS5(RR)

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C 1.95483100 -1.23861600 4.99308300

H 2.61407400 -3.19860600 4.39353400

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C -5.89626200 1.86830600 -0.84596900

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H 3.21880000 4.17427600 1.10198900

H 2.41954800 5.68280900 1.56417500

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TS5(RS)

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H 4.27559500 -2.53304800 -2.68880400

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C -3.33763300 0.32146400 -1.48256700

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C -0.64992800 2.33017100 2.81422600

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H -4.96125100 -4.01505500 0.63491500

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H -4.67298000 -0.65313000 2.70069100

IM5(RR)

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C -0.61915500 -0.22148600 0.62965300

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C 3.13882300 0.37357100 3.09206300

C 3.95933300 1.26111200 1.00170800

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H 2.36220500 -0.15403600 3.63845400

H 6.20143200 1.78610800 3.49920000

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C -1.54845000 0.58919900 -0.34627600

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H 3.15470900 -4.23265900 2.28278800

IM5(RS)

C 1.78887900 0.11529200 0.89085800

C 0.56152000 0.50832500 1.22013500

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C -3.61779100 -0.77453500 -0.19005600

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H -0.44095800 4.42224400 2.26555600

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H 3.63291000 -5.62282500 1.45098000

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H 4.95427300 -1.04731800 -2.60317300

IM5(SR)

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C 0.55504900 -0.48941800 0.62542400

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C -4.21902800 -0.96828700 4.05275900

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H -5.03278000 0.27363900 -2.20506300

IM5(SS)

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TS6(RS)

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C -4.97552300 -0.21557700 3.31220600

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H 2.17420800 2.67186100 -2.73902700

H 1.39106600 1.09198100 -2.69483200

H 0.89915400 2.29224100 -3.91028000

C -0.34373300 2.98870500 1.85133500

H -0.53065000 1.96273200 2.18338600

H 0.68676000 3.24267200 2.11836200

H -1.01752800 3.64977500 2.40023700

C -3.06938500 4.68827700 -2.03544900

H -2.88264900 5.15339500 -3.00646300

H -3.88009900 3.96258200 -2.16366400

H -3.41873400 5.45941200 -1.34423500

N -0.46017900 -0.98009800 -0.51791400

C -0.08336200 -1.18092100 -1.80883600

O 1.05713700 -1.17302700 -2.22278400

O -1.16376600 -1.35287900 -2.60046900

C -0.86882800 -1.44194600 -3.99135400

H -0.39769900 -0.52004300 -4.34035100

H -0.19882600 -2.28106300 -4.18646400

H -1.82760200 -1.59143500 -4.48525900

C -4.35300200 -4.35678800 -0.39685300

C -3.10830200 -4.57604900 0.18748500

C -2.20131300 -3.51975300 0.33622400

C -2.57242500 -2.27308900 -0.12101200

C -3.81666500 -2.06292800 -0.71527700

C -4.73245300 -3.09248200 -0.86183900

H -5.04818200 -5.18398500 -0.49931000

H -2.84113200 -5.56996500 0.52924000

H -1.21953700 -3.66335300 0.78197700

H -5.70200800 -2.93045100 -1.32111500

C -1.83295800 -0.95240000 -0.06425500

 C -2.77049000 -0.02193900 -0.87193100

O -2.55936000 1.12474100 -1.19212300

N -3.92853400 -0.72569100 -1.11542800

C -5.05172800 -0.17002900 -1.82735100

H -5.22557900 -0.71414600 -2.76166000

H -5.95559700 -0.21329400 -1.21213100

H -4.81005200 0.86938800 -2.05121100

TS6(SS)

C 1.77593300 -1.16811800 0.51990600

C 0.62855200 -1.77818600 0.22786600

C -0.09068100 -1.10693700 -0.91618100

H 0.26751200 -2.71334600 0.64100800

O -0.48634000 -1.71706400 -1.90230000

C 2.84183400 -1.62812800 1.43584600

C 3.32543500 -0.81641500 2.46972700

C 3.38271000 -2.90665200 1.26468600

C 4.32981100 -1.28181900 3.31252100

C 4.38669600 -3.36822600 2.10936300

H 3.01629400 -3.52619900 0.45169900

C 4.86417100 -2.55545700 3.13393000

H 4.68992800 -0.64971900 4.11805200

H 4.80019400 -4.36084700 1.96305800

H 2.89058300 0.16506300 2.63293600

H 5.64870500 -2.91375000 3.79263400

C -3.38439600 5.36354600 -0.90670900

C -2.72284100 5.44089300 0.31886400

C -2.07879500 4.30925900 0.80535600

C -2.75217500 3.03531500 -1.15230700

C -3.40206400 4.17241100 -1.63322000

H -3.89942700 6.23661600 -1.29501800

H -2.72395400 6.36530600 0.88906400

H -2.74413400 2.10753700 -1.71553800

H -3.92844000 4.12810400 -2.58106200

C -2.09014400 3.12554900 0.06633700

C -1.31726800 2.05048100 0.80624300

C -1.25783400 2.58843200 2.26595800

H -0.29749700 1.94271500 0.43708600

C -1.31536700 4.11764700 2.09514400

H -0.34016400 2.25445700 2.75235000

H -1.78521800 4.58440100 2.96457800

H -0.29675400 4.51392000 2.00427600

N -1.96082700 0.74978200 0.77709100

O -2.32417900 2.11523700 3.08871500

C -3.10317900 0.56145800 1.51046000

C -3.50005000 1.66357800 2.43743200

H -4.00259200 2.47210700 1.89055200

H -4.17030400 1.28203300 3.20820100

N -3.57538700 -0.63438500 1.34032900

C -1.66596900 -0.38826000 0.10181400

N -2.67586600 -1.19367500 0.45968300

C -2.88136600 -2.53787300 0.00500000

C -3.29532100 -2.73655600 -1.31498400

C -2.67316300 -3.58137000 0.90656600

C -3.48702800 -4.05216400 -1.72729200

C -2.87630800 -4.88132600 0.44348000

C -3.27669300 -5.13227500 -0.86779400

H -3.80714900 -4.23888000 -2.74951600

H -2.71903300 -5.71382900 1.12503200

C -3.51869200 -1.57077100 -2.23895000

H -4.16990100 -0.82394400 -1.77269400

H -2.56022600 -1.09768600 -2.47944200

H -3.98856300 -1.90598900 -3.16561900

C -2.26514700 -3.30643600 2.33032600

H -1.44257200 -2.58541800 2.37811500

H -3.09745900 -2.87637700 2.89486100

H -1.94815200 -4.22679100 2.82437900

C -3.46270000 -6.54384500 -1.36240300

H -2.61405800 -6.85177100 -1.98154200

H -3.54418900 -7.24867100 -0.53203200

H -4.36355000 -6.63095400 -1.97548600

N 0.69086900 0.15207100 -1.04320800

C 0.31320100 1.13846100 -1.89714700

O -0.75179200 1.19537400 -2.47248200

O 1.25769000 2.10719700 -1.96497100

C 0.87277100 3.23994900 -2.74290600

 H 0.67676700 2.94371500 -3.77483400

H -0.02797200 3.69856000 -2.32698600

H 1.71436600 3.92908100 -2.69477300

C 5.58770900 -0.15281800 -2.60395100

C 4.59346300 -1.05513100 -2.97351200

C 3.36074100 -1.06302900 -2.30968200

C 3.16450100 -0.15063500 -1.29493500

C 4.15956700 0.75789800 -0.93985900

C 5.38888500 0.77684300 -1.57651900

H 6.53955100 -0.16419800 -3.12500200

H 4.77689900 -1.75628300 -3.78017700

H 2.56195200 -1.74930400 -2.58099700

H 6.16518900 1.48174400 -1.29834600

C 1.97249600 0.05393100 -0.38667300

C 2.39504100 1.30822900 0.41990500

O 1.72922500 1.90317600 1.24865400

N 3.69130700 1.59079800 0.09064200

C 4.44761200 2.66428300 0.68766700

H 5.34340000 2.27134600 1.17805300

H 4.74344000 3.39473300 -0.07168400

H 3.80534700 3.14460100 1.42586700

P(R)

C 0.68592500 -1.47453500 0.06198200

C 0.16590600 -2.66183600 0.38031000

C -1.31553000 -2.58430800 0.43943100

H 0.69669200 -3.58861200 0.55126000

O -2.10475700 -3.45786300 0.67206600

C 2.10912900 -1.10667600 -0.07953700

C 2.60571000 -0.58251600 -1.27914300

C 2.97601100 -1.29065700 1.00145900

C 3.95115000 -0.24734400 -1.38653400

C 4.31949600 -0.94886200 0.88988900

H 2.58351900 -1.68976900 1.93194500

C 4.80839500 -0.42427000 -0.30333700

H 4.33286400 0.14497300 -2.32359400

H 4.98413400 -1.09003200 1.73594500

H 1.94743100 -0.47863500 -2.13649600

H 5.85685100 -0.15826900 -0.39086300

N -1.61931500 -1.22612900 0.15882900

C -2.90829400 -0.72565800 0.02245200

O -3.92565500 -1.33395000 0.20611000

O -2.84246200 0.56947100 -0.34897200

C -4.11453400 1.18994500 -0.53365200

H -3.90001000 2.22248100 -0.80366000

H -4.66781000 0.68792400 -1.32921400

H -4.69531600 1.14493900 0.38922600

C 0.37063900 3.14654900 2.06828000

C 0.10762500 2.02359300 2.84720000

C -0.17473400 0.79393700 2.24098400

C -0.19697200 0.73033000 0.86368300

 C 0.06493400 1.86345900 0.09013300

C 0.35513100 3.08687900 0.67087700

H 0.59219800 4.09221100 2.55232200

H 0.12376900 2.10149300 3.92855600

H -0.38197700 -0.09197600 2.83522700

H 0.56131900 3.96541400 0.06889400

C -0.42424700 -0.43839700 -0.06737600

C -0.39070200 0.23968000 -1.46703100

O -0.58898400 -0.30371600 -2.52792200

N -0.02879400 1.54970900 -1.27104600

C 0.12440200 2.49483200 -2.35058300

H -0.59779500 3.31156600 -2.25302800

H 1.13762100 2.90824400 -2.35708800

H -0.05850400 1.95658400 -3.28108200

P(S)

C -0.68605000 -1.47448300 0.06192800

C -0.16611100 -2.66180500 0.38029900

C 1.31533000 -2.58437600 0.43940600

H -0.69695500 -3.58854600 0.55126100

O 2.10449900 -3.45798100 0.67205000

C -2.10923700 -1.10655900 -0.07959700

C -2.60575500 -0.58221500 -1.27914600

C -2.97618300 -1.29071500 1.00131700

C -3.95118200 -0.24699400 -1.38654900

C -4.31965700 -0.94887300 0.88973600

H -2.58375900 -1.69000500 1.93175600

C -4.80848600 -0.42406700 -0.30342100

H -4.33283200 0.14549000 -2.32356900

H -4.98432800 -1.09017900 1.73574000

H -1.94745500 -0.47824200 -2.13647000

H -5.85692900 -0.15801600 -0.39095200

N 1.61920600 -1.22622000 0.15878300

C 2.90823100 -0.72586300 0.02238200

O 3.92553700 -1.33427000 0.20596100

O 2.84251200 0.56929800 -0.34893900

C 4.11462800 1.18968100 -0.53361100

H 4.69552000 1.14437500 0.38918200

H 4.66775000 0.68780600 -1.32937300

H 3.90017900 2.22231000 -0.80332600

C -0.37035100 3.14653000 2.06842200

C -0.10749700 2.02350100 2.84729000

C 0.17472400 0.79383900 2.24101900

C 0.19699000 0.73029600 0.86371500

C -0.06475600 1.86350000 0.09022200

C -0.35481700 3.08692600 0.67101700

H -0.59180000 4.09219400 2.55250700

H -0.12365400 2.10134700 3.92865000

H 0.38185700 -0.09212400 2.83522700

H -0.56088600 3.96551500 0.06907200

C 0.42418300 -0.43840400 -0.06740400

C 0.39070600 0.23975100 -1.46702500

O 0.58892100 -0.30361400 -2.52794500

N 0.02897600 1.54981800 -1.27097100

C -0.12400400 2.49504800 -2.35044600

H -1.13715400 2.90863300 -2.35698100

H 0.59832100 3.31165500 -2.25278300

H 0.05886500 1.95684500 -3.28097700