40481
  -OEChem-10171906533D

 22 23  0     0  0  0  0  0  0999 V2000
    0.3582   -2.5178   -0.7022 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.9509    0.8991   -2.4332 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.5126   -2.4150   -0.7104 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.2480    2.7768    0.9753 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.9860    0.2406    0.1350 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.1460    0.8542   -2.2328 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.8074   -0.7974    2.8609 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.4585    0.0602    0.1326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9932    0.0624    0.1513 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1975   -1.0627   -0.2407 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1142    1.2340    0.5044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7500    0.4277   -0.9621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6293   -0.3165    1.3334 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5915   -1.0117   -0.2423 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5082    1.2850    0.5030 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2469    0.1621    0.1297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1432    0.4140   -0.8933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0223   -0.3302    1.4022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7793    0.0351    0.2890 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5392    2.1117    0.7956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0436   -0.6027    2.2053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8659    0.0232    0.3466 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 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7 18  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  2  0  0  0  0
  9 13  1  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  1  0  0  0  0
 13 18  2  0  0  0  0
 13 21  1  0  0  0  0
 14 16  1  0  0  0  0
 15 16  2  0  0  0  0
 17 19  2  0  0  0  0
 18 19  1  0  0  0  0
 19 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
40481

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.18
10 0.18
11 -0.15
12 0.18
13 -0.15
14 0.18
15 0.18
16 0.18
17 0.18
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
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>
00009E2100000001

> <PUBCHEM_MMFF94_ENERGY>
54.4674

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.149

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 18187636964659593773
11471102 20 18343014476572578484
11582403 64 17032691345140568957
11725454 13 17681231664555640685
11796584 16 17096362848567461506
12236239 1 17060338517749592393
12390115 104 17624140803732700712
12553582 1 17985841341278747686
12596599 1 17560801004776970023
13134695 92 18341611461086202820
13140716 1 18127968814463384376
13583140 156 17822835585506596832
15219456 202 18260547809690345107
15309172 13 18341897419523538770
15324884 4 18113900472263858711
15842332 3 17060341824906032849
16945 1 18272087206389709264
1813 80 17487354650866092318
18175812 5 18113336431288452301
18186145 218 18131354137165481596
18219364 16 18410573998089243554
19049666 15 17970060054572999713
19422 9 16988560186743418087
200 152 17917419909291691821
20600515 1 16950276304250465829
20645477 70 18340481171237824926
20739085 24 17914361016677924810
21033648 29 18260820527255645832
21065201 7 17022903436642213602
21639500 275 18201150035690167848
21756936 100 17201093727372534560
22112679 90 16630525107347062209
22182313 1 18186523210951860479
2255824 54 18060139834476528470
22943178 12 18113902662702408891
23402539 116 16950274105132017318
23493267 7 17385997343363244769
23526113 38 18190450563549538066
23557571 272 17603867801732261341
23559900 14 17241039895527150282
23598291 2 17275108280150488270
2748010 2 18186521016249822591
312423 11 17203894080181936919
350125 39 17910111653302384576
458136 41 18268727167432414128
474 4 17630870798272999464
495365 180 18191562225655534097
573450 72 15841551842696105966
602551 16 16950569916967914842
6049 1 18114192920876787617
621550 5 17971781920179197086
633830 44 17631471092529163536
7615 1 17060334111144899417
77492 1 17060338517744291657
8272917 22 18059583429863186743
88987 49 16515399651586717205

> <PUBCHEM_SHAPE_MULTIPOLES>
404.1
8.48
2.16
2.12
1.12
0.31
-0.14
-0.79
-1
2.67
0.11
-3.46
-0.17
2.38

> <PUBCHEM_SHAPE_SELFOVERLAP>
813.454

> <PUBCHEM_SHAPE_VOLUME>
230.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$