12313426
  -OEChem-04262410353D

 24 26  0     1  0  0  0  0  0999 V2000
    0.9280    2.7628   -0.7966 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.9276   -2.7624   -0.7978 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.5125    0.0008   -2.1724 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.3055    0.0002   -2.5438 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.4211    2.6988    0.8869 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.4204   -2.6989    0.8879 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.2592   -0.0005   -0.4407 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.9447    1.7156    1.6178 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.9452   -1.7166    1.6159 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.4656    0.7893    0.6295 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4654   -0.7891    0.6295 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8255    1.1264   -0.1892 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8255   -1.1261   -0.1897 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9350    0.0003   -1.2657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8486    1.2001    0.1113 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8485   -1.2003    0.1118 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7317    0.0000    0.4657 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9610    0.6706    0.7201 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9612   -0.6709    0.7195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3530    1.1338    1.6688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3524   -1.1337    1.6688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8550    1.4037   -0.9596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8550   -1.4043   -0.9591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9818    0.0001    1.5343 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 19  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 15  1  0  0  0  0
 10 20  1  0  0  0  0
 11 13  1  0  0  0  0
 11 16  1  0  0  0  0
 11 21  1  0  0  0  0
 12 14  1  0  0  0  0
 12 18  1  0  0  0  0
 13 14  1  0  0  0  0
 13 19  1  0  0  0  0
 15 17  1  0  0  0  0
 15 22  1  0  0  0  0
 16 17  1  0  0  0  0
 16 23  1  0  0  0  0
 17 24  1  0  0  0  0
 18 19  2  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
12313426

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.29
12 0.43
13 0.43
14 0.58
15 0.29
16 0.29
17 0.29
2 -0.29
3 -0.29
4 -0.29
5 -0.29
6 -0.29
7 -0.29
8 -0.14
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
5 10 11 15 16 17 rings
7 10 11 12 13 14 18 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
6

> <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>
00BBE35200000001

> <PUBCHEM_MMFF94_ENERGY>
89.9838

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.204

> <PUBCHEM_SHAPE_FINGERPRINT>
10863032 1 18339350972010326602
10948715 1 17703219745179447520
11578080 2 17604691305956277468
12011746 2 18410566267422300358
12326174 3 15502667039241614436
12423570 1 17483410994350765570
12633257 1 17980186501067846800
13134695 92 18041823056846319237
13140716 1 18267028443336692779
13538477 17 18187376462213949955
14142880 1 16262586962795408352
14178342 30 18408603686232032489
14181834 199 17677065528987654574
14817 1 16388474576113111780
15375462 478 18200856418714291457
16945 1 18338529589859234259
1813 80 17024876940319963778
20511035 2 18130512933223503381
20559304 39 18187089472340897857
21524375 3 17488732510396796640
22112679 90 18189909603612433320
2334 1 17907024220161449923
23402539 116 18268407076383535687
23419403 2 17681237059181926134
23526113 38 17630635365113359398
23557571 272 18128262379335345571
23559900 14 18411991277510156086
2748010 2 18125735722957755187
3286 77 18337097960989515907
7364860 26 18201157659204442226

> <PUBCHEM_SHAPE_MULTIPOLES>
407.84
4.92
2.98
1.89
2.9
0
-1.01
0
1.31
0.32
0.65
-1.32
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
804.539

> <PUBCHEM_SHAPE_VOLUME>
241.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$