11276107
 OpenBabel05082101313D

 42 44  0  0  1  0  0  0  0  0999 V2000
    2.5200   -2.0375    0.9653 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4651    0.4794   -0.5191 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0215   -0.1851    0.7075 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2398   -0.7274    0.0613 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3771   -0.7565    0.3663 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3052    1.7862   -0.4773 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4424    0.2457   -1.6578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6044   -0.5553    0.6665 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3654   -0.8844   -1.1718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1031    1.9899    0.8263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7462    0.7486    1.4545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6907   -0.6780   -0.4060 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5013    0.1536    0.8558 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5859    3.0134   -0.6973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5115   -1.9668   -1.2034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0776   -0.6257    0.2292 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9683    0.2868    1.6760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1159   -1.7066   -0.3850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0230    1.7609   -1.3072 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0530    1.1316   -1.8527 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9261   -0.0296   -2.5826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7396   -1.3796    1.3813 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9549   -1.8569   -1.4728 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3643   -0.8185   -1.6158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8880    2.7343    0.6373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4534    2.4463    1.5862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2365    0.5912    2.4170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7726    0.9732    1.7554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6239    0.1517   -1.1195 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4846    0.2340    1.9489 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4809   -0.2568    0.5869 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4204    1.1639    0.4419 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4271    3.0239    0.0041 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9927    3.0336   -1.7130 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0168    3.9401   -0.5645 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3602   -2.4172    0.6564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4078   -2.8384   -0.5482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3793   -2.1440   -1.8494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6453   -1.9204   -1.8710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1589   -1.3074    1.0826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8456   -0.9164   -0.4970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3444    0.3824    0.5581 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 36  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  6  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 17  1  1  0  0  0
  4  8  1  0  0  0  0
  4 18  1  6  0  0  0
  5  1  1  1  0  0  0
  5  9  1  0  0  0  0
  5 13  1  0  0  0  0
  6 10  1  0  0  0  0
  6 14  1  0  0  0  0
  6 19  1  6  0  0  0
  7  9  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 22  1  1  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 11  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 29  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  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
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
11276107

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
5
4
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.68
17 0.1
18 0.1
2 -0.19
3 -0.19
36 0.4
4 -0.19
5 0.38
6 0.09
7 0.09
8 0.09

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 1 donor
3 12 15 16 hydrophobe
6 2 3 4 5 7 9 rings
7 2 3 4 6 8 10 11 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
16

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
6

>  <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>
00AC0F4B00000005

>  <PUBCHEM_MMFF94_ENERGY>
52.3541

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.515

>  <PUBCHEM_SHAPE_FINGERPRINT>
10922049 32 9222952629225108129
10989021 7 18408888468254835448
11578080 2 18263903527906259709
12202030 40 17273149981206261518
12423570 1 12775239682085160665
13132413 78 18411128169298459845
13296909 8 18191290603518436448
14181834 199 18119523494839878421
14817 1 12964284037676472428
15219456 202 16701745942945113970
15490181 7 17615971010766066392
15906896 17 17536605006115324761
16945 1 18114478823853932744
17834072 14 18188474843964770100
18175812 5 15769772498251709947
18186145 218 14707202202200873759
19010151 120 18335409210224742688
19765921 60 17691138449158522181
19868273 325 18337403633870169812
200 152 17822005389813672018
20361792 2 18408608062914560871
20871998 184 18122632651872531329
21296965 67 18408598158830616025
21501502 16 18265894653706886834
21524375 3 16961539439377944852
22112679 90 18266478553930789020
232386 152 17416685941682225215
23388829 49 18340767155930079224
23402539 116 18341036493608799270
23419403 2 17768485621760081881
23526113 38 16153426164162494705
23557571 272 18271528606969276296
23559900 14 17274550827802808550
2748010 2 16532590219328965077
296302 2 18261669384723395696
53812654 25 18342181076644179681
6338986 31 18408881836872445927
7364860 26 18055637467114537545
8030462 33 18115040610103474786
81228 2 18266751194312642393

>  <PUBCHEM_SHAPE_MULTIPOLES>
323.4
5
2.33
1.38
1.56
1.43
0.15
-2.56
-0.58
-0.03
0.38
-0.3
-0.04
-0.83

>  <PUBCHEM_SHAPE_SELFOVERLAP>
676.433

>  <PUBCHEM_SHAPE_VOLUME>
187.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
