40234
  -OEChem-10171906513D

 22 23  0     0  0  0  0  0  0999 V2000
    0.1190   -2.6048   -0.0354 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.9644    0.0724    2.8441 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.2636   -2.5224   -0.2906 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.0293    2.9365   -0.1807 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.7475    0.2579   -0.3614 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.2963    0.1905   -2.4303 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.2327    0.1041    0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2133    0.1180    0.1182 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9637   -1.0819   -0.0780 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8938    1.3325   -0.0322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8506    0.1055    1.3591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9694    0.1444   -1.0537 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3536   -1.0397   -0.1905 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2836    1.3749   -0.1446 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0135    0.1889   -0.2238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3625    0.1582   -0.9849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2438    0.1194    1.4277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9997    0.1457    0.2558 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3259    2.2596    0.0294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4771    0.1539   -2.0246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7565    0.1098    2.3863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0844    0.1561    0.3246 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 16  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 17  1  0  0  0  0
 12 16  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  1  0  0  0  0
 17 18  2  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
40234

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
1

> <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 0.18
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
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>
00009D2A00000002

> <PUBCHEM_MMFF94_ENERGY>
51.6706

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.149

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 17561084674856215663
11471102 20 18410012130979166948
11543360 7 18339344362704446237
11582403 64 17246910350984404629
11640471 11 17487363497960658489
11725454 13 17460565208515491037
12236239 1 17704076179064784385
12403259 415 17894912961942486581
12500047 106 16443061716211414456
12553582 1 18123762954448517230
13009979 54 17417254212768206414
13134695 92 18335702685540460524
13140716 1 18267025149487212048
13464514 151 17534047580818483453
13538477 17 16988565645820755635
13583140 156 17531239621299668048
14787075 74 17130971205126994794
15219456 202 17967537852403491091
15309172 13 18337120041437509594
16945 1 18411146839932498764
17349148 13 18059857259861654322
1813 80 17842296778246819766
18186145 218 18341615935893538164
18219364 16 18334585671572826026
19049666 15 17604430686981578857
192875 21 18270675368497279906
19862831 5 17704074009985182109
200 152 18202560670554060557
20279233 1 17749115486489307818
204376 136 18265901443997674368
20645477 70 18335417920170862862
20691752 17 17846205696285362673
21065201 7 16298389054333978945
21639500 275 18411982489685438176
21756936 100 17198305331598706768
22112679 90 17203616956096930569
2255824 54 18343027674928224270
2334 1 17907022030049999212
23402539 116 16272207479142877340
23493267 7 16950001443708032464
23526113 38 18041551421829555032
23557571 272 17167867478223674677
23559900 14 16805601417996604242
23598288 3 17202216109801083147
23598291 2 17773600420934645518
2748010 2 18189913069804054442
350125 39 17977961407661221242
474 4 18200031884231745232
495365 180 17532351137223821083
6049 1 17676784105719388549
633830 44 18129401399945544069
7615 1 17775287136148586513
77492 1 17704077278550018945
8272917 22 18269848535948189023
9981440 41 16552530387032853544

> <PUBCHEM_SHAPE_MULTIPOLES>
381.65
7.94
2.24
1.8
0.65
0.33
0.72
-1.14
-2.99
-3.28
-0.26
2.72
-0.14
0.12

> <PUBCHEM_SHAPE_SELFOVERLAP>
773.905

> <PUBCHEM_SHAPE_VOLUME>
215.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$