776663
  -OEChem-06192423173D

 23 23  0     0  0  0  0  0  0999 V2000
   -2.9081    2.7703   -0.4119 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.2118   -0.0116   -1.0545 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.4419   -2.4885    0.4623 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8900    2.0353    0.1520 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1797   -0.1986    0.3606 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2061   -0.1140    0.2073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9986   -1.2607    0.2603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7963    1.1327   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3812   -1.1609    0.1055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1790    1.2326   -0.1554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9713    0.0857   -0.1025 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1168    0.8420    0.3350 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5319    0.3546    0.5388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0478   -3.2191   -0.6970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2425    2.0592   -0.0507 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5397   -1.1383    0.5118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0050   -2.0497    0.1464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0500    0.1485   -0.2214 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5655   -0.5457    1.1582 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1300    1.1372    1.0138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9209   -3.4568   -1.3129 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4148   -4.1547   -0.3711 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6827   -2.6545   -1.2850 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2 13  1  0  0  0  0
  3  7  1  0  0  0  0
  3 14  1  0  0  0  0
  4 12  2  0  0  0  0
  5  6  1  0  0  0  0
  5 12  1  0  0  0  0
  5 16  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 15  1  0  0  0  0
  9 11  2  0  0  0  0
  9 17  1  0  0  0  0
 10 11  1  0  0  0  0
 11 18  1  0  0  0  0
 12 13  1  0  0  0  0
 13 19  1  0  0  0  0
 13 20  1  0  0  0  0
 14 21  1  0  0  0  0
 14 22  1  0  0  0  0
 14 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
776663

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.18
10 0.18
11 -0.15
12 0.57
13 0.35
14 0.28
15 0.15
16 0.37
17 0.15
18 0.15
2 -0.29
3 -0.36
4 -0.57
5 -0.55
6 0.12
7 0.08
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 3 acceptor
1 4 acceptor
1 5 donor
6 6 7 8 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
2

> <PUBCHEM_CONFORMER_ID>
000BD9D700000001

> <PUBCHEM_MMFF94_ENERGY>
46.5567

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18340762753873736456
10726558 24 18266181638625608132
12173636 292 18409445907849579972
12500047 106 18412821396204983088
12716758 59 18340766052154847096
13380535 21 18194406585164692593
13380535 76 18263915554156780801
13464514 151 17981611459389286165
14648413 74 17977663105002735987
15042514 8 18264770046322099371
15669948 3 18264202698474523938
15775835 57 18114181887084906552
16752209 62 18337660992552610010
16945 1 18335976575145990459
18186145 218 18202565051331220328
193761 8 18194396689639098923
20510252 161 18343018934379873689
20524608 308 18411981403158952078
20645476 183 17531251707300910194
20645477 56 18340768251484454064
20645477 70 17131841950065213420
20711985 365 18337672039424844496
20871998 184 18196095670931899987
20871999 31 18410304618341896948
21501502 16 18192702350689298419
21524375 3 18261382300630185825
23402539 116 18199175368926262759
23559900 14 18271808983156961292
25 1 18194681466997488181
2748010 2 18410293566847523571
305870 269 18263921038444850489
3071541 12 17763461716893318881
3084891 72 18269270158625533152
43471831 8 18335414634631748795
559249 180 18262234418585561106
69090 78 18270394013653085155
7364860 26 17981037514535630863
81228 2 17907849961746857475

> <PUBCHEM_SHAPE_MULTIPOLES>
275.13
5.86
3.04
0.8
4.87
1.61
0.11
-3.12
1.09
-1.61
0.45
0.41
0.06
0.49

> <PUBCHEM_SHAPE_SELFOVERLAP>
546.797

> <PUBCHEM_SHAPE_VOLUME>
164.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
