229385
 OpenBabel05082101313D

 41 40  0  0  0  0  0  0  0  0999 V2000
   -3.7154   -0.5166   -0.7330 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0147    1.5780   -0.0655 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8970   -1.4711    0.2267 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9370   -0.3954   -0.0994 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4606   -0.9440    0.2419 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3656   -0.9370   -0.1876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5323   -2.0522    0.6026 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3511    0.1639   -0.5868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9731   -1.5333    0.5890 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3793    1.2875    0.4492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3682   -0.9651   -0.7687 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3818    2.3668    0.0729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9021    0.7898   -0.3613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3794    1.1060   -0.3747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8872    1.5226    0.9947 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1341   -1.9111    1.2034 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9746   -2.2795   -0.5113 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8620    0.3697    0.6799 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6715    0.0841   -1.0497 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3744   -0.1201    0.9603 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2584   -0.5363   -0.7524 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4092   -1.7395   -0.9335 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6594   -1.3740    0.7741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3033   -2.4481    1.5989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4365   -2.8839   -0.1057 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0813    0.5668   -1.5704 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3516   -0.2746   -0.6827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0998   -0.7677    1.3642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6589   -2.3456    0.8590 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6352    0.8835    1.4354 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4025    1.7725    0.5349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7188   -0.1541   -1.1087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3104   -1.7518   -1.5292 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1307    2.8164   -0.8932 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3943    1.9557    0.0079 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3859    3.1607    0.8264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5451    1.9012   -1.1094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9439    0.2322   -0.7197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7192    0.7288    1.7299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3680    2.4191    1.3489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9591    1.7384    0.9567 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 13  1  0  0  0  0
  2 13  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 16  1  0  0  0  0
  3 17  1  0  0  0  0
  4  6  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5  7  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6  8  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7  9  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 10  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 11  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 12  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
229385

>  <PUBCHEM_CONFORMER_RMSD>
1.2

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
11
7
27
18
19
35
28
31
10
38
32
3
25
40
42
44
14
24
4
5
43
36
22
12
20
37
2
8
16
21
23
30
33
17
26
39
29
9
6
45
41
34
15
13

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
11 0.28
13 0.66
14 0.06
2 -0.57

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 12 hydrophobe
1 15 hydrophobe
1 2 acceptor

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <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>
1

>  <PUBCHEM_CONFORMER_ID>
0003800900000007

>  <PUBCHEM_MMFF94_ENERGY>
4.241

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10014705 185 18411418449105930746
100836 57 18334861588735488943
117890 112 18410009962205246644
12555020 224 10663804262354037613
13955234 65 17897160226371525866
14123255 352 18409731763835129514
14123256 34 11095879401943661941
1420 369 10087640403468923814
14251740 57 12035716571564559976
14251752 14 13110687099676554899
15188451 53 11746937607312709507
15501527 16 18408324388882900635
15778101 99 18336267924685355914
17834072 32 18410293631525435534
17834072 8 12895062974139104011
17870717 6 14045739327146020455
17959699 21 18412543219689166504
18222031 100 12823296801964019162
193927 3 11815893491881115110
19784866 240 10879984779434591091
20281389 69 18187362103826919653
20526848 3 18343305821426794729
20621476 21 11026613395658232976
20621476 66 18343024367618971953
20645477 56 18261114058216060287
21401589 2 18113620101183570107
21637258 2 11386371465039591199
22224240 67 17894918404420145539
23198884 109 17131835335467280987
23272321 79 18408603656636856627
23402655 69 18202280308047972998
270888 7 18410290302567052453
2838139 119 18338509746883558180
2916195 48 18334294266642380355
293599 30 18408042892215296471
3014063 24 7853563592037264185
441001 317 18336545005768020058
49783359 22 7997971275537821494
5104073 3 17894625972570809354
59682541 35 18187096061843967489
7062679 13 9943540600340553108

>  <PUBCHEM_SHAPE_MULTIPOLES>
296.95
16.86
2.34
0.86
6.83
0.45
0.03
14.27
0.13
0.79
0.42
-0.51
-0.01
-0.07

>  <PUBCHEM_SHAPE_SELFOVERLAP>
540.583

>  <PUBCHEM_SHAPE_VOLUME>
189.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
