441005
 OpenBabel05082101313D

 39 40  0  0  1  0  0  0  0  0999 V2000
   -1.2843   -0.7660    0.4842 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0526   -0.6277   -0.2877 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4087    0.3187    1.5563 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4989    0.8157   -0.5199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4799   -0.7268   -0.4798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2960    1.7228    0.9650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1340    1.8853    0.0106 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7896    0.8616   -1.3036 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1787   -1.4126    0.3575 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9040    0.1976   -0.4781 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4714   -1.0431    0.2748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3232   -1.7897   -1.5613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7841   -0.9194    0.2859 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2476    3.3220   -0.2238 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5674   -1.8383    0.9200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3053   -1.7388    0.9962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0349   -1.0895   -1.2736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5929    0.1821    2.2804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3252    0.2277    2.1468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5389    0.2400   -0.9937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1801    2.4249    1.8006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2243    2.0003    0.4524 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6530    0.3236   -2.2508 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1076    1.8701   -1.5764 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9208   -2.3364    0.8694 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2901    0.9222    0.2507 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7324   -0.0508   -1.1526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9664   -2.7417   -1.1538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2847   -1.9876   -2.0498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6535   -1.4718   -2.3658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7497   -1.8074    0.9261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6242   -1.0454   -0.4067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0308   -0.0520    0.9048 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9359    3.4654   -1.0584 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7092    3.7411    0.6762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6459    3.9119   -0.4574 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1107   -1.2189    1.6408 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2746   -2.1936    0.1636 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1833   -2.7131    1.4551 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  5  1  0  0  0  0
  1 16  1  1  0  0  0
  2  4  1  0  0  0  0
  2  9  1  0  0  0  0
  2 17  1  6  0  0  0
  3  6  1  0  0  0  0
  3 18  1  0  0  0  0
  3 19  1  0  0  0  0
  4  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 20  1  0  0  0  0
  6  7  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7 14  1  0  0  0  0
  8 10  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 11  2  0  0  0  0
  9 25  1  0  0  0  0
 10 11  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 15  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
441005

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
10 0.14
11 -0.28
14 0.14
15 0.14
2 0.28
25 0.15
4 -0.28
6 0.14
7 -0.28
8 0.14
9 -0.29

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

>  <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>
0006BAAD00000002

>  <PUBCHEM_MMFF94_ENERGY>
26.3407

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.27

>  <PUBCHEM_SHAPE_FINGERPRINT>
10989021 7 18411417319376271904
11578080 2 18127947832931783369
12423570 1 9870090925143374885
13024252 1 16879360991066221729
13132413 78 18341330075966507085
13296909 8 18198326374108560866
14181834 199 17975111447398924340
14617773 55 18410579444345067224
14761567 1 17974582590769388974
14817 1 14421491030405201465
15375462 189 18339365291700621791
15375462 478 18337106770136491782
16945 1 18118960527832895805
17834072 14 18189875604888630120
18175812 5 14117522068646108759
19010151 120 18410291402073412210
19765921 60 17406844346093182841
200 152 18187359909552591322
20361792 2 18413103987303602135
20511035 2 16964096903439313512
20525323 117 18339927013177092186
20871998 184 18126286341738121463
21296965 67 18410568487825492315
21524375 3 17179965133849526248
22112679 90 18341625784258841976
23388829 49 18412266168133365532
23402539 116 18272076172038964543
23419403 2 17341768436080100897
23526113 38 16950562237344875569
23552423 10 17981607375202142813
23598291 2 17985556795394463679
257057 1 18410282614654609988
2748010 2 16822790933128550788
53812654 25 18273498970365965627
63268167 104 18261961854673946374
6338986 31 18411410717863870742
77492 1 18343029916637440927
81228 2 18268997479277328873

>  <PUBCHEM_SHAPE_MULTIPOLES>
308.69
4.84
2.69
1.26
0.23
2.13
-0.05
-3.46
0.25
0.3
-0.1
-0.28
-0.16
-1.25

>  <PUBCHEM_SHAPE_SELFOVERLAP>
629.642

>  <PUBCHEM_SHAPE_VOLUME>
177.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
