56923582
  -OEChem-06192423243D

 33 34  0     0  0  0  0  0  0999 V2000
    6.8352    1.8683   -0.8795 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.4913   -1.9840   -0.3199 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4435   -0.6283    0.1640 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2231   -0.0364    0.0039 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5520    0.7646    0.3132 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1076   -0.5221   -0.0082 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4844   -0.1180    0.1463 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1744    0.3608    0.1588 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3506   -1.8839   -0.1875 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7276   -1.4797   -0.0331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6424    0.0209   -0.0607 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6607   -2.3627   -0.1999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4167   -0.7566   -0.1461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8248   -0.5847    0.3645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6352    1.3730   -0.4027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0002    0.1618    0.4476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8105    2.1197   -0.3196 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9230    0.4728    0.3223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9929    1.5141    0.1056 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7780    1.7004    0.5310 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9843    1.4229    0.2983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2820    0.9608    0.1893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4207   -2.6284   -0.3227 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7115   -1.9268   -0.0520 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8501   -3.4234   -0.3389 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2865    1.7381    0.4443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8519   -1.6356    0.6409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7509    1.8799   -0.7771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9208   -0.3093    0.7794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8078    3.1705   -0.5945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9084    2.0950    0.1685 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1894    2.6150    0.6332 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3921    1.5660    1.4256 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2 13  2  0  0  0  0
  3 18  2  0  0  0  0
  4  6  1  0  0  0  0
  4 13  1  0  0  0  0
  4 22  1  0  0  0  0
  5  7  1  0  0  0  0
  5 18  1  0  0  0  0
  5 26  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  2  0  0  0  0
  7  8  2  0  0  0  0
  7 10  1  0  0  0  0
  8 21  1  0  0  0  0
  9 12  1  0  0  0  0
  9 23  1  0  0  0  0
 10 12  2  0  0  0  0
 10 24  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  2  0  0  0  0
 11 15  1  0  0  0  0
 12 25  1  0  0  0  0
 14 16  1  0  0  0  0
 14 27  1  0  0  0  0
 15 17  2  0  0  0  0
 15 28  1  0  0  0  0
 16 19  2  0  0  0  0
 16 29  1  0  0  0  0
 17 19  1  0  0  0  0
 17 30  1  0  0  0  0
 18 20  1  0  0  0  0
 19 31  1  0  0  0  0
 20 32  1  0  0  0  0
 20 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
56923582

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
11
15
21
16
19
20
6
3
12
18
1
10
17
7
9
8
5
13
4
14

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.29
10 -0.15
11 0.09
12 -0.15
13 0.54
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 0.57
19 -0.15
2 -0.57
20 0.35
21 0.15
22 0.37
23 0.15
24 0.15
25 0.15
26 0.37
27 0.15
28 0.15
29 0.15
3 -0.57
30 0.15
31 0.15
4 -0.55
5 -0.55
6 0.12
7 0.12
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 2 acceptor
1 3 acceptor
1 4 donor
1 5 donor
6 11 14 15 16 17 19 rings
6 6 7 8 9 10 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
6

> <PUBCHEM_CONFORMER_ID>
036495BE00000002

> <PUBCHEM_MMFF94_ENERGY>
63.9938

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.447

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18259706713676437521
100836 57 18410575102275581724
10411042 1 17764027961715410670
12236239 1 18187363237998920784
12596602 18 17458059352748976785
12788726 201 17059778802154641081
13167372 99 18409728435451954512
13785724 45 17905038159034873490
14251732 16 18334576867164247411
14790565 3 18337111288880047652
14933364 13 18409169922157447812
15048467 5 18410855468918790320
15183329 4 16271934804896904868
15188451 53 16081382894790045803
15196674 1 18339359665567588687
15501527 16 18411981360420152345
15778101 99 18411984688750885302
15961568 22 18260551108273500900
1601671 61 18410852166331688712
17980427 23 17822576126268592542
18222031 100 11887955449906561042
19784866 170 18335700524876524271
20028762 73 11530772512938185545
20281389 69 18408038511459521880
20621476 66 18409171034501165044
20645477 56 18410852157920757905
20645477 70 17916307151621389127
21033648 29 18199176460085385096
22224240 67 16877661283850517211
23198884 109 15626226823218981945
23402655 69 18131346393133842143
23559900 14 18126563414453345463
2838139 119 18272358781129471908
2916195 48 18333448720994725153
293599 30 18342457066989864298
3411729 13 18335419041806251602
34934 24 18341608209332015359
3545911 37 18341895182082850451
4073 2 18113905978306976643
4340502 62 16805319994612164834
5104073 3 18189340078686470883
542803 24 18113898269040542128
59682541 35 18260839232834739433
59682541 52 16773246102369087604
59755656 215 18342462487449822718
59755656 520 17894346691900542802
7062679 6 18408605876771218332
7495541 125 12107794012197787398
77188 2 17546164100189054126
7808743 9 18410569621575695251

> <PUBCHEM_SHAPE_MULTIPOLES>
391.76
17.06
2.27
0.71
5.9
0.22
0.03
-11.99
-0.26
0.64
0.32
0.27
-0.12
-0.02

> <PUBCHEM_SHAPE_SELFOVERLAP>
824.714

> <PUBCHEM_SHAPE_VOLUME>
219.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
