38038
  -OEChem-10171906463D

 22 23  0     0  0  0  0  0  0999 V2000
   -3.5360   -2.6828    0.2861 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.5348    2.6835   -0.2885 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.3755    0.0005   -0.0020 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.5821   -0.0001    0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8648   -0.0004    0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2794    1.2010   -0.1284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2800   -1.2011    0.1294 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5622    1.1041    0.4900 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5622   -1.1049   -0.4884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6749   -1.2009    0.1290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6743    1.2013   -0.1289 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9571    1.1043    0.4893 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9571   -1.1047   -0.4889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3720    0.0003   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6545   -0.0001   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7656    2.1499   -0.2620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7665   -2.1502    0.2630 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0633    1.9732    0.9100 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0632   -1.9739   -0.9083 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4881    1.9690    0.8794 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4879   -1.9691   -0.8798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4599    0.0005   -0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2 11  1  0  0  0  0
  3 15  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6 11  1  0  0  0  0
  6 16  1  0  0  0  0
  7 10  2  0  0  0  0
  7 17  1  0  0  0  0
  8 12  1  0  0  0  0
  8 18  1  0  0  0  0
  9 13  2  0  0  0  0
  9 19  1  0  0  0  0
 10 14  1  0  0  0  0
 11 14  2  0  0  0  0
 12 15  2  0  0  0  0
 12 20  1  0  0  0  0
 13 15  1  0  0  0  0
 13 21  1  0  0  0  0
 14 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
38038

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.18
10 0.18
11 0.18
12 -0.15
13 -0.15
14 -0.15
15 0.18
16 0.15
17 0.15
18 0.15
19 0.15
2 -0.18
20 0.15
21 0.15
22 0.15
3 -0.18
6 -0.15
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
6 4 6 7 10 11 14 rings
6 5 8 9 12 13 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
0000949600000001

> <PUBCHEM_MMFF94_ENERGY>
42.4478

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.149

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18413384345520438800
10616163 171 18410857676395187758
10680689 15 18335147496170917354
10912923 1 17676485060590522320
12032990 46 18340490074704789010
12403259 226 18198617924688190273
12403259 415 18131347553334292008
12500047 106 18337105666361402389
13214271 11 18342171167906805684
13296908 3 18342178877341583134
13675066 3 18060133267576800506
13760787 19 18187365390030841082
14508225 48 18265320885000009101
15196674 1 18412263935172143846
15219456 202 18343585118353536470
15309172 13 16988849401135255614
15375358 24 18201153252741894444
15420108 30 14317388672371021344
15653759 3 18409730672818309066
16945 1 18408040710899079939
18186145 218 18129951069870388608
19026448 5 17748827419386462212
1986462 14 18408041822889525302
200 152 17418087724301905775
20279233 1 18343304747172955878
20510252 161 18341896260473303793
20645477 56 18336829693512377213
20645477 70 17274544196494681854
21065198 57 18411135814529864880
21065201 7 18408881828678176442
21267235 1 18410582815667872522
21426921 1 18408886252383584863
21501502 16 18408326613633800876
221490 88 18340773744815852906
22943178 12 18272368672264847326
2306618 200 18272940422943927377
23175994 123 17346604079665814672
23402539 116 18260259785004819102
23402655 69 18059286539885386636
23557571 272 18342182158643830501
23559900 14 18411974788951553368
25 1 18125716782262964085
2748010 2 18343582945042068981
2871803 45 18337102483859629975
3312278 4 18342460318026919496
3545911 37 18341614780626625496
4214541 1 18410011018245182872
474 4 16372428093480987844
5104073 3 18413386536428118026
573450 72 18187352212997311282
6333449 129 18410853248610401061
69090 78 18343297051076851663
77779 3 18409731768393717500
81228 2 18187930629365225121
8809292 202 18408889572008572786
9709674 26 18343023255016707575

> <PUBCHEM_SHAPE_MULTIPOLES>
314.3
8.78
2.35
0.7
6.84
0
0
0
-0.01
-3.66
0
0.1
0
0.77

> <PUBCHEM_SHAPE_SELFOVERLAP>
654.66

> <PUBCHEM_SHAPE_VOLUME>
172.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$