22188
 OpenBabel05082101303D

 27 27  0  0  0  0  0  0  0  0999 V2000
    2.8407   -1.9787   -0.0013 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0640   -2.2168    0.0059 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0197    2.3501    0.0046 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6145    0.0503    0.0007 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1419    1.6183    0.0003 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0428   -0.2450   -0.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3948   -1.0563    1.2503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8264    1.0718   -0.0042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3899   -1.0576   -1.2547 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2749   -1.0341    0.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2258    1.4059    0.0018 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0917    0.6249   -0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7212   -0.6644   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5074    1.1315   -0.0025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0237   -0.5624    2.1562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4827   -1.1512    1.3530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0030   -2.0764    1.2490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7464    1.6506   -0.9338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7534    1.6494    0.9268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8964    0.8050   -0.0082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9959   -2.0770   -1.2517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4773   -1.1547   -1.3605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0171   -0.5635   -2.1598 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4691    2.5805    0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6884    1.7482    0.8849 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6865    1.7481   -0.8904 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2577    0.3369   -0.0033 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2 10  2  0  0  0  0
  3 11  2  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 24  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 13  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 25  1  0  0  0  0
 14 26  1  0  0  0  0
 14 27  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
22188

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.14
10 0.62
11 0.69
12 -0.03
13 0.15
14 0.14
2 -0.57
24 0.37
3 -0.57
4 -0.42
5 -0.54
6 0.3

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 2 acceptor
1 3 acceptor
1 5 donor
4 6 7 8 9 hydrophobe
6 4 5 10 11 12 13 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>
3

>  <PUBCHEM_CONFORMER_ID>
000056AC00000002

>  <PUBCHEM_MMFF94_ENERGY>
58.9188

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.371

>  <PUBCHEM_SHAPE_FINGERPRINT>
10967382 1 18410855464533976832
11132069 177 18201432610405320624
11206711 2 18192435173416019510
11471102 22 18191045558185305547
12382932 28 18339081596135836808
12524768 44 18268153058879566863
12932764 1 17917712434929065784
13140716 1 18266742368386886360
14325111 11 18410573989641720672
14614273 12 18188202096440895501
15219456 202 18334300850795531843
15536298 74 18271804588941213262
15775835 57 18202003239369850977
16945 1 18266459991277015588
17844478 74 18042135391347628827
193761 8 18122343471750917348
20201158 50 18261951946163315003
21501502 16 18340204085880948024
22802520 49 18197797521636888198
2334 1 18410575059257408416
23402539 116 18342166808984576596
23402655 69 18340753859502726101
23419403 2 16531929662059161472
23463225 33 18336827477229650514
23552423 10 18334857169393274998
23559900 14 17765997195857259846
2748010 2 18338234864903290188
5084963 1 18059848429055537370
528886 8 18410851083778137385
53812653 166 18343018930142824520
63268167 104 18343301478665816451
7364860 26 18342737374036202770
8809292 202 18116160982197568603

>  <PUBCHEM_SHAPE_MULTIPOLES>
268.28
4.75
2.3
0.83
1.47
0.06
0
-0.12
-0.01
0.51
0
-0.57
-0.27
0

>  <PUBCHEM_SHAPE_SELFOVERLAP>
547.085

>  <PUBCHEM_SHAPE_VOLUME>
157

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
