38879
  -OEChem-10171906463D

 22 23  0     0  0  0  0  0  0999 V2000
    1.2120   -2.2762   -0.1760 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.5633   -0.1935    2.2823 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.3578   -1.7457    0.1030 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.9360   -0.2462   -0.6474 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.4703    0.2628   -0.1925 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9619    0.4269   -0.0688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2588    0.1272    0.9501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0625    0.2403   -1.4553 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8407   -0.6595   -0.0489 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4659    1.7260    0.0329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6394   -0.0309    0.8299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4430    0.0821   -1.5755 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2140   -0.4479    0.0719 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8393    1.9375    0.1538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2315   -0.0534   -0.4328 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7134    0.8506    0.1733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7959    0.1446    1.9352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4622    0.3442   -2.3562 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8018    2.5875    0.0197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8878    0.0665   -2.5674 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2281    2.9485    0.2327 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7806    1.0347    0.2682 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2 11  1  0  0  0  0
  3 13  1  0  0  0  0
  4 15  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 17  1  0  0  0  0
  8 12  2  0  0  0  0
  8 18  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  2  0  0  0  0
 10 19  1  0  0  0  0
 11 15  2  0  0  0  0
 12 15  1  0  0  0  0
 12 20  1  0  0  0  0
 13 16  2  0  0  0  0
 14 16  1  0  0  0  0
 14 21  1  0  0  0  0
 16 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
38879

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
5
4
3
1
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.18
10 -0.15
11 0.18
12 -0.15
13 0.18
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
3 -0.18
4 -0.18
7 -0.15
8 -0.15
9 0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
6 5 7 8 11 12 15 rings
6 6 9 10 13 14 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
000097DF00000002

> <PUBCHEM_MMFF94_ENERGY>
46.2815

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.149

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 17822290150002520615
11471102 20 18410007745580252260
11615757 297 18343581849783184331
11796584 16 16588583098582689258
12236239 1 17632576062944048844
12390115 104 17619918696351762432
12596599 1 18060147543383980703
12670546 56 17846778498804232529
13296908 3 17676209090944214112
13538477 17 17274531143956985725
13583140 156 18271545134441275681
13760787 19 18060132185319057743
13862211 1 18339640019948757902
13965767 371 16555405274588750985
14251717 144 18412541011659524190
14386348 63 17748828518249354067
14739800 52 16056014975240547170
15219456 202 18040434416573258952
15309172 13 18337956791266293282
15375358 24 17748820830753740383
15653759 3 17240483615098601592
16945 1 18412551998037933862
1813 80 17986967262881401478
18175812 5 17749107824299209351
18186145 218 18271811250182346892
19049666 15 17751068129025058973
19422 9 17632580456658701974
200 152 18272081695682917933
20279233 1 17749388182732103073
204376 136 18265893756064256328
20600515 1 16370996447246731877
20645477 70 18336257981503717486
20871999 31 15357991083024263811
22112679 90 17346877840643897576
2255824 54 18343301500757915820
23048698 100 18131068255515421501
23402539 116 15123498199883191485
23526113 38 17824256012394991682
23557571 272 17168421563042844087
23559900 14 16660361463779685826
23598291 2 17846230924770433649
2748010 2 18265316328034614732
3268164 11 14692568798052944305
3286 77 18335136479616713494
474 4 17700400657870399648
573450 72 16917067746087799851
6049 1 17749111097112125492
633830 44 17988102069827995276
69090 78 18115017606459129883
77492 1 17632577171098436668
81228 2 16753232529395169186
8272917 22 18271248223003936423

> <PUBCHEM_SHAPE_MULTIPOLES>
336.75
8.43
1.7
1.4
2.11
0.26
0.4
1.35
0.68
-2.44
0.01
2.07
0.03
0.16

> <PUBCHEM_SHAPE_SELFOVERLAP>
694.396

> <PUBCHEM_SHAPE_VOLUME>
186.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$