129318156
  -OEChem-10111915343D

 32 34  0     0  0  0  0  0  0999 V2000
   -0.0002   -4.7870   -0.6447 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.7906    3.3670   -0.7308 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.7914    3.3661   -0.7335 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.4030    1.8673    0.4502 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -6.4033    1.8668    0.4494 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2081   -1.0208   -0.0461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2079   -1.0208   -0.0455 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001   -0.3319    0.0633 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4611   -0.3065    0.0675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4609   -0.3063    0.0687 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2081   -2.3984   -0.2645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2079   -2.3985   -0.2638 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0002   -3.0873   -0.3734 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5432    1.0276   -0.3313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5433    1.0275   -0.3312 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5875   -0.9528    0.5768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5872   -0.9524    0.5784 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7516    1.7156   -0.2207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7518    1.7153   -0.2213 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7960   -0.2648    0.6870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7956   -0.2645    0.6885 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8780    1.0694    0.2885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8780    1.0693    0.2886 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    0.7273    0.3054 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1318   -2.9591   -0.3861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1316   -2.9592   -0.3847 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6909    1.5472   -0.7629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6911    1.5469   -0.7633 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5644   -1.9801    0.9298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5637   -1.9794    0.9320 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6624   -0.7814    1.0925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6619   -0.7809    1.0945 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2 18  1  0  0  0  0
  3 19  1  0  0  0  0
  4 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 12  2  0  0  0  0
  8 24  1  0  0  0  0
  9 14  2  0  0  0  0
  9 16  1  0  0  0  0
 10 15  2  0  0  0  0
 10 17  1  0  0  0  0
 11 13  2  0  0  0  0
 11 25  1  0  0  0  0
 12 13  1  0  0  0  0
 12 26  1  0  0  0  0
 14 18  1  0  0  0  0
 14 27  1  0  0  0  0
 15 19  1  0  0  0  0
 15 28  1  0  0  0  0
 16 20  2  0  0  0  0
 16 29  1  0  0  0  0
 17 21  2  0  0  0  0
 17 30  1  0  0  0  0
 18 22  2  0  0  0  0
 19 23  2  0  0  0  0
 20 22  1  0  0  0  0
 20 31  1  0  0  0  0
 21 23  1  0  0  0  0
 21 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
129318156

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
9
10
4
6
5
7
8
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.18
11 -0.15
12 -0.15
13 0.18
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 0.18
19 0.18
2 -0.18
20 -0.15
21 -0.15
22 0.18
23 0.18
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.18
30 0.15
31 0.15
32 0.15
4 -0.18
5 -0.18
8 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
6 10 15 17 19 21 23 rings
6 6 7 8 11 12 13 rings
6 9 14 16 18 20 22 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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>
07B53D0C00000001

> <PUBCHEM_MMFF94_ENERGY>
74.2354

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.224

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18187086148110330361
10165383 225 18343304777644116961
12107183 9 18336535046393066850
12173636 292 18340199820852050334
12293681 160 17704075088074539906
12390115 104 18271822244961092515
12403259 118 18335127687713228569
12769317 202 18270952436906272465
12788726 201 17977651336540196442
12978246 48 18408604785765557736
13402501 40 18408602535323955361
13544653 18 10015580635866411650
13583140 156 17096064953286939274
13631057 29 18059283384181767687
13785724 45 17905604403112133786
138480 1 17763183535877423687
13955234 65 18122633751817358283
14508225 48 17551498277571216495
1454969 45 18340207518319849623
14790565 3 18411986896580593641
15188451 53 15502667065370167281
15475509 35 16444188591324358178
17834072 32 18411419526783636076
17980427 23 17822297920136436455
18222031 100 11819000681507497659
18785283 64 18265332798517166190
19427546 62 18410858724984379923
20101258 96 17328033568622372690
20157964 124 18267582412967223845
204376 136 18413953884122588163
20715895 44 18265329504530399345
21033648 144 18186792561578708437
21033648 29 18271795857035655744
21315764 268 18187642471003274661
21756936 100 18270674385245083686
22149856 69 18194149377560092921
22950370 63 8862946091020334055
23227448 37 18340769363463895086
23558518 356 17758114079146435222
23559900 14 17979070479797144475
245318 6 17896337971730117085
335352 9 18411700964050218342
474 4 18341051817967650539
5104073 3 18259987084593268041
5385378 56 18269841908655720875
6058803 2 18046334512897652370
6327066 14 18411133658082080437
633830 44 18273215261874594183
6371009 1 18338502123422713293
6700243 42 17119208788805515582
77188 2 17404023617400025087
7808743 9 18194683898302464072
9981440 41 18409169909246270315

> <PUBCHEM_SHAPE_MULTIPOLES>
482.68
13.38
4.59
0.81
0
3.15
-0.01
-14
2.91
0
-1.59
0
-0.07
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
1019.184

> <PUBCHEM_SHAPE_VOLUME>
266.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$