12636
  -OEChem-10171906593D

 26 26  0     0  0  0  0  0  0999 V2000
   -0.0171    2.4116   -0.3807 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4252   -0.1560   -0.9325 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0003   -0.3020    1.3158 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6295   -0.0388   -0.3147 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0109    0.6589    0.0728 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5582   -0.6221    0.1450 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6741    0.8269   -0.2881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1154   -0.2861   -0.5768 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7686   -1.7351   -0.1436 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4317   -1.5672   -0.5044 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8758    1.8406    0.3855 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9870   -0.8320    0.5274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3346   -0.1760    0.1414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7842   -0.0226    0.5529 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1783   -2.7405   -0.0921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1768   -2.4393   -0.7283 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1070    2.3869   -0.5352 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3694    2.5163    1.0838 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8247    1.5963    0.8680 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6572   -0.2842   -0.1435 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1604   -0.5260    1.5642 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2699   -1.8885    0.4558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7789    0.0568   -1.3144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3067    0.9259    0.4073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4971   -0.1310    1.6014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4413   -0.8455    0.2611 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  2 13  1  0  0  0  0
  3 13  2  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  4 23  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  6  9  1  0  0  0  0
  6 12  1  0  0  0  0
  7  8  2  0  0  0  0
  8 10  1  0  0  0  0
  9 10  2  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
 11 17  1  0  0  0  0
 11 18  1  0  0  0  0
 11 19  1  0  0  0  0
 12 20  1  0  0  0  0
 12 21  1  0  0  0  0
 12 22  1  0  0  0  0
 14 24  1  0  0  0  0
 14 25  1  0  0  0  0
 14 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
12636

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.18
10 -0.15
11 0.14
12 0.14
13 0.78
14 0.3
15 0.15
16 0.15
2 -0.23
23 0.37
3 -0.57
4 -0.73
5 -0.14
6 -0.14
7 0.18
8 0.08
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 3 acceptor
1 4 donor
6 5 6 7 8 9 10 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>
0000315C00000002

> <PUBCHEM_MMFF94_ENERGY>
38.1185

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18410575101858791909
10980938 120 18411418448757537357
11471102 20 18410005546303802204
11471102 22 18409454665229633618
12032990 46 18267866073898068118
12251169 10 18343299253836106502
12346645 6 18341614840945935460
13140716 1 18339069519136505114
13922767 16 18341610404054717073
14251717 144 18413103966023963911
14252887 29 18340774745105831202
15219456 202 18260820484527246301
15501101 241 18335137600492615892
15775835 57 17988644154809063681
161256 15 18340771446966223220
16945 1 18340476795172351086
17844478 74 18113612365852407316
20201158 50 18186803547741327155
20645477 70 18411132520321993927
20871998 22 18197784306170283046
21501502 16 18192999218596897164
23184049 59 18412823598837351765
2334 1 18051120686643979438
23402539 116 18410565163995526575
2748010 2 17838324195554113694
63268167 104 18271803574759310232
77492 1 17632569474775401495
81228 2 17899147017854175405

> <PUBCHEM_SHAPE_MULTIPOLES>
273.26
6.69
1.92
0.87
6.03
0.89
-0.07
-0.78
-1.9
-1.42
0.18
0.25
-0.04
0.11

> <PUBCHEM_SHAPE_SELFOVERLAP>
555.475

> <PUBCHEM_SHAPE_VOLUME>
160.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$