38025
  -OEChem-10171906533D

 22 23  0     0  0  0  0  0  0999 V2000
    0.1974   -2.5839    0.3933 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.2665    0.5854    2.3978 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7380   -0.4660   -2.9330 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.3359   -2.4390    0.6943 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.0928    2.9115   -0.3901 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8113    0.3190    0.3051 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.4385    0.5369    2.0003 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.3076    0.0760   -0.1221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1368    0.0603   -0.2701 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0380   -1.0728    0.1821 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9640    1.2946   -0.2937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9654    0.2844    0.8320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7030   -0.1805   -1.5243 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248   -1.0030    0.3144 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3509    1.3645   -0.1613 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0812    0.2156    0.1427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3520    0.2675    0.6808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0895   -0.1974   -1.6754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9141    0.0266   -0.5729 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3956    2.1925   -0.5310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5445   -0.3836   -2.6451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9926    0.0098   -0.7096 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2 12  1  0  0  0  0
  3 13  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  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 12  1  0  0  0  0
  9 13  2  0  0  0  0
 10 14  2  0  0  0  0
 11 15  1  0  0  0  0
 11 20  1  0  0  0  0
 12 17  2  0  0  0  0
 13 18  1  0  0  0  0
 14 16  1  0  0  0  0
 15 16  2  0  0  0  0
 17 19  1  0  0  0  0
 18 19  2  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
38025

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.18
10 0.18
11 -0.15
12 0.18
13 0.18
14 0.18
15 0.18
16 0.18
17 0.18
18 -0.15
19 -0.15
2 -0.18
20 0.15
21 0.15
22 0.15
3 -0.18
4 -0.18
5 -0.18
6 -0.18
7 -0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
6 8 10 11 14 15 16 rings
6 9 12 13 17 18 19 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>
1

> <PUBCHEM_CONFORMER_ID>
0000948900000002

> <PUBCHEM_MMFF94_ENERGY>
56.0108

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.149

> <PUBCHEM_SHAPE_FINGERPRINT>
11640471 11 18060144274934863192
11725454 13 16664259318035546829
12236239 1 17988921176015295797
12390115 104 17759255376670140820
12553582 1 18194117422339440530
12788726 201 17486202619961834015
13140716 1 18190738838018660696
13538477 17 17561074804699570615
13583140 156 18410582764845683721
13965767 371 17271473217278837609
14787075 74 17839181054208942855
15219456 202 17676202446714255071
15309172 13 18260547852634762790
15342168 16 18190190172335662237
16752209 62 16702294676920737389
16945 1 18335697230494215958
1813 80 18055642720350300838
18175812 5 17312820498059178775
18186145 218 18411981377420654084
18219364 16 18114176449761551438
18785283 64 17895766222021351060
19049666 15 17168972383855633444
19422 9 18060132150468884167
200 152 18340194242042551183
20645476 183 18059567022988117119
20645477 70 18188756258806839487
20739085 24 18266753376630522506
21041028 32 18194121811642549208
21486144 27 18041836328458923972
21639500 275 18336254730303021692
21756936 100 17984720053945228112
22112679 90 17704060785743792001
2255824 54 18411417306834384710
23175994 123 18042683897405349790
23402539 116 15913324680392058520
23493267 7 14979953679516281374
23526113 38 17532353297729365184
23557571 272 16805901627657440433
23559900 14 15936961934590702306
23598291 2 17987514814876218078
31174 14 18114186315327732826
3286 77 18041565741124075323
350125 39 17901391413665949130
4340502 62 18339098050830976291
458136 41 18115318889824854028
474 4 18197489826212201456
602551 16 15502380049358370520
6049 1 17386005031322848461
621550 5 17387425540474940310
633830 44 18271823344425351589
77492 1 17988637506294453205
8272917 22 18339365158688199199
9981440 41 16692984231474273728

> <PUBCHEM_SHAPE_MULTIPOLES>
404.1
7.7
2.16
2.05
0.2
0.22
0.63
-1.42
-2.04
2.99
-0.23
-2.42
0.02
-1.14

> <PUBCHEM_SHAPE_SELFOVERLAP>
814.688

> <PUBCHEM_SHAPE_VOLUME>
229.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$