5361110
  -OEChem-04262407593D

 34 36  0     0  0  0  0  0  0999 V2000
    3.6502   -2.2924    1.4918 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.9317   -1.3339    0.1443 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0446   -2.0536   -0.5527 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9905    0.9278    0.8451 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2470    2.2633   -0.2561 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9547   -0.1016   -0.2387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3748   -0.0712    0.3199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8801   -1.3470   -0.7700 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0313    1.0068   -0.2234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3585    2.2351    0.9746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6473    2.6722   -0.2980 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4660    0.6413   -0.1170 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2099   -1.9902   -1.5557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3162   -1.7083    0.2349 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8361   -0.5171    0.5597 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4315    1.4590   -0.6966 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1845   -0.8608    0.6578 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7796    1.1153   -0.5985 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1562   -0.0447    0.0785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1404   -3.0384   -0.7583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6973    2.2527    1.8491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1628    2.9522    1.1761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1443    2.3206   -1.2100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6551    3.7675   -0.3420 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9115   -1.2681   -1.9801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2161   -2.5316   -2.4087 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7555   -2.7168   -0.9463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4230   -2.7940    0.3302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8600   -1.3846   -0.6582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7864   -1.2505    1.1111 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1058   -1.1398    1.0693 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1625    2.3622   -1.2374 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5362    1.7494   -1.0514 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2105   -0.3004    0.1462 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  1  0  0  0  0
  2 14  1  0  0  0  0
  3  8  1  0  0  0  0
  3 20  1  0  0  0  0
  4  7  2  0  0  0  0
  4 10  1  0  0  0  0
  5  9  2  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  8 13  1  0  0  0  0
  9 12  1  0  0  0  0
 10 11  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 12 15  2  0  0  0  0
 12 16  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
 15 17  1  0  0  0  0
 15 31  1  0  0  0  0
 16 18  2  0  0  0  0
 16 32  1  0  0  0  0
 17 19  2  0  0  0  0
 18 19  1  0  0  0  0
 18 33  1  0  0  0  0
 19 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5361110

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
7
4
6
1
8
3
5
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.18
10 0.25
11 0.25
12 0.09
13 0.14
14 0.37
15 -0.15
16 -0.15
17 0.18
18 -0.15
19 -0.15
2 -0.42
20 0.4
3 -0.5
31 0.15
32 0.15
33 0.15
34 0.15
4 -0.7
5 -0.7
6 0.03
7 0.49
8 -0.04
9 0.35

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 3 donor
1 5 acceptor
3 2 4 7 cation
5 2 3 6 7 8 rings
6 12 15 16 17 18 19 rings
7 4 5 6 7 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
4

> <PUBCHEM_CONFORMER_ID>
0051CDD600000007

> <PUBCHEM_MMFF94_ENERGY>
83.7347

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.494

> <PUBCHEM_SHAPE_FINGERPRINT>
10616163 171 18411141320572768078
10759866 29 18260555532426840956
11132069 177 18343026562141349825
11578080 2 18044627967060603180
11680986 33 17912369718951524663
12251169 10 18337393729749418824
12553582 1 18267858565730719310
12633257 1 18193561060247965154
13140716 1 18339636716527628624
13221675 6 18410576218977615326
13538477 17 18408882902219786964
13583140 156 17386860417089082569
14420673 8 17836082274271613546
15375462 189 18336545040006328730
15375462 478 18410012173691638439
15442244 35 18263077726343907882
15669948 3 18343020012521782948
16110190 28 17905032670103449698
16752209 62 18272642450575722343
16945 1 18192995911245018252
17492 89 18335419028441672266
17804303 29 18130514118645007017
19422 9 18334858303401856330
20261772 1 18339657662919601089
20442098 301 18409727327365833088
20510252 161 17988934382860630057
20871998 184 18272089391979631853
21267235 1 18337120054633836078
21501502 16 18335986380830776600
22112679 90 17842829190386602478
22182313 1 18128556885569873567
22445834 79 18334856117289752874
23402539 116 18202279247523243671
23419403 2 15045759532058702703
23463225 33 18410013242964298358
23559900 14 18058179319318335164
23566358 27 18041854913373198846
23598291 2 18188493476133955606
23598294 1 18342457036803949520
2748010 2 17402057695030297973
312423 11 18261116244813154922
34934 24 17982167030562486740
352729 6 18197495125679436324
427121 178 16410744767838203745
465052 167 18194693789723260747
474 4 17680153160045809556
5104073 3 18411696561386720776
58807428 26 18051702044663454627
7097593 13 18045212752843404882
90316 7 18408885101053313945
90525 40 18341330015815567246

> <PUBCHEM_SHAPE_MULTIPOLES>
372.96
7.12
2.89
1.11
2.04
0.39
0
-2.14
1.83
-1.2
-0.02
0.37
-0.42
-1.42

> <PUBCHEM_SHAPE_SELFOVERLAP>
798.901

> <PUBCHEM_SHAPE_VOLUME>
208.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$