90899
 OpenBabel05082101313D

 35 36  0  0  1  0  0  0  0  0999 V2000
    1.1540   -0.8894    1.4315 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9685    0.4382   -1.2402 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5066   -0.0223    0.4955 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0370   -1.3720    0.0798 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2545    1.2452    0.1457 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3575   -1.5252   -0.6033 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7263    0.9478   -0.2391 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8557   -0.2203   -1.2184 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1312   -2.5560   -0.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9609    0.1046    0.5786 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5308    1.9346   -1.0289 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2354    2.2021    1.3509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7763   -0.0831   -0.4672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2504    0.0626   -0.3161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8329   -0.2668    1.0333 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2955   -2.2778   -1.3986 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0978   -1.8971    0.1164 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3075    0.7084    0.6617 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1907    1.8410   -0.6751 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2949   -0.0055   -2.1350 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9045   -0.3389   -1.5143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6731   -2.5446    0.7411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3151   -2.6303   -0.9991 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6984   -3.4775    0.1732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3535    0.3600    1.5580 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1197    2.7870   -1.3898 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3880    1.2629   -1.8817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4448    2.3448   -0.7457 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7802    3.1264    1.1274 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2150    2.4812    1.6366 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7032    1.7430    2.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4080   -0.2995   -1.4635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8886   -0.5287    0.9098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7590    0.6002    1.6945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3352   -1.1336    1.4770 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2 14  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 10  1  1  0  0  0
  4  6  1  0  0  0  0
  4  9  1  6  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6  8  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7  8  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 20  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 13  2  3  0  0  0
 10 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 14  1  0  0  0  0
 13 32  1  0  0  0  0
 14 15  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
90899

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.3
10 -0.19
13 -0.14
14 0.49
15 0.06
2 -0.57
25 0.15
3 0.09
32 0.15
4 -0.04
5 0.09
6 0.09
9 0.09

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 acceptor
3 5 11 12 hydrophobe
7 1 3 4 5 6 7 8 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
2

>  <PUBCHEM_CONFORMER_ID>
000163130000000A

>  <PUBCHEM_MMFF94_ENERGY>
37.8025

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
107287 299 18261397771244771923
12654215 9 18261383417079167765
12932764 1 18259700108333292523
13380536 305 18341897410875620802
14817 1 15837900201677505720
16945 1 18341907315497375896
18186145 218 18342745143151915413
20339313 130 18130798810610283571
20645477 70 18341887455779771655
20708731 107 18337682982959154357
20820808 20 17822018609569865964
21524375 3 17758674833849855120
21730867 7 18261115201093585699
22112679 90 17701558202842389272
230 275 18188480376114749513
23402539 116 18410848880808048342
23419403 2 15076860278885665620
25 1 18412271661195934082
2748010 2 18051419757642531946
3060560 45 18411410713737845375
528886 8 18410014359782389230
5337951 7 18201164368159610280
7364860 26 17988354957438982937
74978 22 17917706929260994727
77492 1 17561091280436724403
81228 2 16897076142256905203

>  <PUBCHEM_SHAPE_MULTIPOLES>
296.95
5.28
2.17
1.25
6.08
0.26
0.06
-0.15
-1.16
-1.38
0.21
0.09
-0.3
0.41

>  <PUBCHEM_SHAPE_SELFOVERLAP>
611.619

>  <PUBCHEM_SHAPE_VOLUME>
172.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
