37250
  -OEChem-10171906513D

 22 23  0     0  0  0  0  0  0999 V2000
    0.2180   -2.6071   -0.0831 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.1277    0.1568    2.5916 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.3729   -2.5189   -0.0479 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.1218    2.9392   -0.1432 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8528    0.2638   -0.0761 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.6332    0.1449   -0.3389 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.3239    0.1019   -0.1283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1265    0.1133   -0.1449 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0611   -1.0828   -0.0996 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9839    1.3315   -0.1409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8750    0.1384    1.0319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7715    0.0985   -1.3816 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4552   -1.0380   -0.0836 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3780    1.3764   -0.1248 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1136    0.1915   -0.0962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2685    0.1486    0.9720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1650    0.1085   -1.4415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9136    0.1336   -0.2647 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4115    2.2575   -0.1630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2054    0.0786   -2.3101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8548    0.1678    1.8883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6542    0.0964   -2.4121 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 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6 18  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 13  2  0  0  0  0
 10 14  1  0  0  0  0
 10 19  1  0  0  0  0
 11 16  1  0  0  0  0
 12 17  2  0  0  0  0
 12 20  1  0  0  0  0
 13 15  1  0  0  0  0
 14 15  2  0  0  0  0
 16 18  2  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 17 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
37250

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.18
10 -0.15
11 0.18
12 -0.15
13 0.18
14 0.18
15 0.18
16 -0.15
17 -0.15
18 0.18
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
9 0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
6 7 9 10 13 14 15 rings
6 8 11 12 16 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
0000918200000001

> <PUBCHEM_MMFF94_ENERGY>
51.7294

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.149

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 17967541155275598196
11471102 20 18409167692921474950
11582403 64 16813147516110365621
11725454 13 17099422930612700517
12119455 92 18187362155387606683
12236239 1 17775567533151588325
12403259 327 16516235374887487672
12592029 89 18335133180971456618
13009979 54 17416130482041381610
13140716 1 18265891557288706504
13581323 91 14996277037468278381
14115302 16 17703783734778640111
14251717 144 18411418388628112070
14386348 63 17676211260008167475
15219456 202 18040154002648532423
15309172 13 18408610283233304698
15342168 16 18191026909395679893
16752209 62 16486979453847426601
16945 1 18410577297262300412
1813 80 17914066308870409494
18186145 218 18342453763817207092
19049666 15 17604424077037466128
192875 21 18270962349653602298
19862831 5 17703792547851155877
200 152 18272647931381266149
20279233 1 17676212359398573539
204376 136 18265334091644707004
20645477 70 18335980861566024102
21639500 275 18411414042289929156
21756936 100 17342134650967407128
2255824 54 18342177756724384238
2334 1 17906172107603926412
23402539 116 15195282010909095341
23526113 38 17968097465288649706
23557571 272 17168439254382264721
23559900 14 16732707129837814850
23598291 2 17772487702166168658
2748010 2 18049449433443808924
3286 77 18260830341334700799
350125 39 17905053895482743712
4340502 62 18412269467227554595
474 4 18271242849926359784
495365 180 18336538408381924377
69090 78 18040995172405157571
77492 1 17775568628336587229
8272917 22 18341336595895349375
9981440 41 16551684871218010072
9999458 23 18113336449090768436

> <PUBCHEM_SHAPE_MULTIPOLES>
381.65
8.84
2.24
1.37
4.66
0.32
0.81
-1.2
-1.35
-3.45
-0.16
1.31
-0.11
-0.08

> <PUBCHEM_SHAPE_SELFOVERLAP>
773.96

> <PUBCHEM_SHAPE_VOLUME>
214.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$