1254
 OpenBabel05082101303D

 31 31  0  0  1  0  0  0  0  0999 V2000
   -0.2063   -1.4590   -0.8144 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6701    0.4827    0.5719 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1072   -0.9475    0.5111 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2319    1.4725   -0.1791 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2783    0.0221    0.3157 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3482   -1.0023    0.9898 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6665    1.4288    0.3455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0988    0.5542    0.0294 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6786   -0.3884   -1.1039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1156    0.2391   -1.4623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0055   -0.4022    0.7962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6879    0.7884    1.6279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6833   -1.6198    1.1548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1572    2.4904   -0.0508 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2828    1.2990   -1.2543 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2065    0.0463    0.9026 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7495   -2.0122    0.8411 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3599   -0.8114    2.0709 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2906    2.1262   -0.2261 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6699    1.7909    1.3820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4729    1.5760    0.1742 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5827    0.1583   -1.3974 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9159   -1.4557   -1.1584 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9302   -0.1569   -1.8627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1435   -0.8295   -1.6924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0745    0.6058   -1.8571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3679    0.7352   -2.0784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8053   -1.4542    0.5705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0520   -0.2171    0.5277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9153   -0.2544    1.8775 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1927   -0.8359   -1.4365 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 31  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  8  1  0  0  0  0
  2 12  1  1  0  0  0
  3  6  1  0  0  0  0
  3 13  1  1  0  0  0
  4  7  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 16  1  1  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
1254

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
19
9
13
3
16
17
21
18
5
20
10
11
4
22
15
7
2
14
8
12

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
3
1 -0.68
3 0.28
31 0.4

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.2

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

>  <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>
000004E600000013

>  <PUBCHEM_MMFF94_ENERGY>
31.4686

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
10353120 184 18338809926464136484
10857977 72 17458345286075456265
12423570 1 10299372374124396576
12524768 44 18270958050423064968
12897270 3 18260263023373106941
12932764 1 18113615694583865347
13839132 238 16082199698052150269
15310529 11 17167861963053065208
15775835 57 18259704510057488556
16945 1 18410005529081605040
17844478 74 17894356600616375953
18511873 20 16056331517770751067
20711983 171 16443344243433968189
21040471 1 18187079594016278920
21293036 1 18261968413431924820
23235685 24 18272655648904740681
2748010 2 18191870247698494456
29004967 10 18260260828660656249
369184 2 12179842814184277073
5084963 1 17894636958542821953
528886 8 18201725024268036811

>  <PUBCHEM_SHAPE_MULTIPOLES>
220.51
3.91
1.41
1.19
0.8
0.12
0.36
-0.11
0.32
-0.29
-0.11
0.1
-0.1
0.25

>  <PUBCHEM_SHAPE_SELFOVERLAP>
429.59

>  <PUBCHEM_SHAPE_VOLUME>
133.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
