17851179
  -OEChem-10111918483D

 32 34  0     0  0  0  0  0  0999 V2000
    2.5148    2.2828    0.0003 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.6903    1.8688    0.0012 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.9366   -0.3196   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8448   -0.1059   -0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3792   -0.4306   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2874    0.0050   -0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2409   -0.2664    1.2074 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2416   -0.2659   -1.2086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1499   -0.1595    1.2071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1491   -0.1591   -1.2090 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2111    0.6889    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9327   -1.7110   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0757   -1.1458    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8898    1.2629   -0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5967    0.5282    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3183   -1.8718    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4664   -1.0385    0.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2806    1.3701    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1502   -0.7521    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0689    0.2195    0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7674   -0.3067    2.1581 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7685   -0.3058   -2.1590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6768   -0.1190    2.1575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6754   -0.1183   -2.1597 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3016   -2.5968   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6223   -2.1343    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2902    2.1702   -0.0022 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7494   -2.8686    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0803   -1.9344    0.0034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7498    2.3497    0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2277   -0.8967    0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1517    0.3031    0.0036 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2 15  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  2  0  0  0  0
  5 12  1  0  0  0  0
  6 13  2  0  0  0  0
  6 14  1  0  0  0  0
  7  9  1  0  0  0  0
  7 21  1  0  0  0  0
  8 10  2  0  0  0  0
  8 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  2  0  0  0  0
 12 25  1  0  0  0  0
 13 17  1  0  0  0  0
 13 26  1  0  0  0  0
 14 18  2  0  0  0  0
 14 27  1  0  0  0  0
 15 19  2  0  0  0  0
 16 19  1  0  0  0  0
 16 28  1  0  0  0  0
 17 20  2  0  0  0  0
 17 29  1  0  0  0  0
 18 20  1  0  0  0  0
 18 30  1  0  0  0  0
 19 31  1  0  0  0  0
 20 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
17851179

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
4
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.18
10 -0.15
11 0.18
12 -0.15
13 -0.15
14 -0.15
15 0.18
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.18
20 -0.15
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
30 0.15
31 0.15
32 0.15
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
6 3 4 7 8 9 10 rings
6 5 11 12 15 16 19 rings
6 6 13 14 17 18 20 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0110632B00000001

> <PUBCHEM_MMFF94_ENERGY>
68.2837

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10354089 29 18341612633496295044
10411042 1 18050285870173380098
10595046 47 18412262843944567075
11287383 113 18410012139089228923
12107183 9 17618786855939829019
12236239 1 17989207049101808054
12403259 415 17748818596885567173
12730499 353 18333737926986694714
12788726 201 17203619159325463520
13140716 1 15575577879946049125
13167372 99 18271529684879883193
13167823 11 18411416211438655423
13533116 47 17095796617242941970
13583140 156 18269561696362316027
13760787 19 18130784581320569095
13785724 45 17695352469275090246
13862211 1 15285357336266458315
14251732 16 18410012182265703163
14251764 18 18040712580974164424
14341114 176 18410579478683791005
14528608 73 18412547634715099692
14933364 13 18410296904269390033
15048467 5 18412544323042334069
15183329 4 18412827949792424449
15788980 27 17917426519188390135
15848702 151 18334857203642269775
17349148 13 16343705430399434291
17834072 33 18412262843696796623
17844677 252 18411424981656105945
18186145 218 17821722832315064727
200 152 18272369763075835859
20645477 70 18340770347592141574
21033648 29 17604136078427881221
21267235 1 18343025450509724214
21641784 216 16916521292988355624
220451 1 17704074010201563991
23402539 116 18410570678664878461
23536379 177 18411418384612583307
23559900 14 18410571803397846347
23569914 2 17617602883633906029
23569943 247 17097766864280408595
239999 70 18271248227499993998
2916195 48 18113333119905940985
29717793 49 17560807593841922246
300161 21 18333445439597577823
3004659 81 18341051826937555522
314173 85 16588024602256736757
34797466 226 18059584610567879685
351380 180 18408041814405358457
3545911 37 18412265055573247096
4073 2 18041285455727036874
4214541 1 18410856538766300805
4325135 7 18342455989232583205
4340502 62 18409448098446593338
5104073 3 18335703827563924937
542803 24 18410855455843763495
7495541 125 17775000241271158571
77779 3 18410856555693066339
8272917 22 18341897359847859358
9971528 1 17821732723535064156
9981440 41 17033051091891919381

> <PUBCHEM_SHAPE_MULTIPOLES>
415.33
14.36
1.79
0.91
6.41
0.44
0
1.9
-0.01
-1.85
0
0.13
-0.06
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
901.008

> <PUBCHEM_SHAPE_VOLUME>
217.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$