5365916
 OpenBabel05082101313D

 34 34  0  0  1  0  0  0  0  0999 V2000
    0.5067    2.5489   -0.5683 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7149    0.1066    0.4283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7583    0.5315   -0.7283 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2093   -0.6922   -1.5105 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9897   -0.8774    1.3849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1999    1.3315    1.2328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9774   -0.5731   -0.1559 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1930   -1.8325   -0.6077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1516   -1.9083    0.6851 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3669    1.3855   -0.1975 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9306   -0.3222   -2.4662 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2831    0.7536    0.7915 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3812    0.1026    0.3864 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3395   -0.5544    1.3252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3154    1.1599   -1.4382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0217   -1.0866   -2.1365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7623   -1.4311    1.9388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4262   -0.3859    2.1799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3813    1.8408    1.7509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9255    1.0347    1.9992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6876    2.0623    0.5779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4781    0.0853   -0.8749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7004   -0.8065    0.6345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7512   -1.5136   -0.6673 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7674   -2.6491   -1.0376 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1803   -2.7615    1.2700 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7095   -1.0906   -2.5234 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5165   -0.2383   -3.4799 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4037    0.6447   -2.2862 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0922    0.9385    1.8416 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6501    0.0219   -0.6570 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0304   -0.4540    2.3705 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3327   -0.1079    1.2178 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4147   -1.6214    1.0939 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  3 10  1  0  0  0  0
  3 15  1  6  0  0  0
  4  8  1  0  0  0  0
  4 11  1  0  0  0  0
  4 16  1  6  0  0  0
  5  9  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8  9  2  0  0  0  0
  8 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 12  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 13  2  0  0  0  0
 12 30  1  0  0  0  0
 13 14  1  0  0  0  0
 13 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5365916

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
23
28
20
25
8
4
7
22
19
2
17
26
14
24
21
9
3
27
13
16
6
15
5
10
18
11
12

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.57
10 0.49
12 -0.14
13 -0.29
14 0.14
25 0.15
26 0.15
3 0.06
30 0.15
31 0.15
4 0.14
5 0.14
8 -0.29
9 -0.29

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 14 hydrophobe
3 2 6 7 hydrophobe
6 2 3 4 5 8 9 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
5

>  <PUBCHEM_CONFORMER_ID>
0051E09C0000001C

>  <PUBCHEM_MMFF94_ENERGY>
50.7263

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
10702982 57 16773213129235060450
12423570 1 11603662308676382771
13024252 1 17532350016390266002
14128692 85 11891636601518540539
141345 1 11080460529380064174
144361 1 17701287877437190142
14817 1 13986311827002038671
15076042 46 18199189666402769256
15375462 478 18201428229264372155
15881359 60 18055319575183684792
16945 1 17846486067291986007
19010151 120 18336250293738786137
20511035 2 17983854772257819744
21922407 69 17471290033816147544
23419403 2 16669072662351714127
2748010 2 17616827534904394921
369184 2 15554156077732743890
5084963 1 18272931669484047025
598444 67 18122627150357275722
68250623 7 17834946847614871415

>  <PUBCHEM_SHAPE_MULTIPOLES>
282.24
3.38
1.94
1.78
0.85
0.31
-0.67
0.26
1.62
-0.15
-0.2
0.53
-0.38
-0.12

>  <PUBCHEM_SHAPE_SELFOVERLAP>
569.584

>  <PUBCHEM_SHAPE_VOLUME>
163.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
