6950274
 OpenBabel05082101313D

 34 35  0  0  1  0  0  0  0  0999 V2000
   -1.6682    0.8987    0.0206 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4641   -1.1922    0.5964 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3591   -0.5431    0.0996 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8097   -0.2906   -0.4129 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7729    1.1773    0.0903 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4498    0.5741   -0.6264 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4550   -0.1591    1.6034 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5187    1.7710   -0.5958 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4227    1.0363    1.5886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2114   -1.9330   -0.1123 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0138   -0.4295   -1.9348 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9059   -1.1529    0.2452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6062   -0.0979    0.0677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8581    0.3411   -0.6297 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6786    1.7620   -0.0877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6780    0.3105   -1.6664 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8628   -0.9759    2.2096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5041    0.1133    2.0536 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1149    2.6358   -0.0587 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7582    2.0981   -1.6133 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9585    1.9400    1.9973 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3129    0.8240    2.1901 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5973   -2.6287   -0.3678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6429   -2.3709    0.7928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8983   -1.9969   -0.9624 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0183   -0.0921   -2.2159 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9158   -1.4764   -2.2438 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3124    0.1437   -2.5440 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8978   -0.7605   -0.0083 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8568   -1.1977    1.3350 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8610   -2.1873   -0.1132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6436    0.5452   -1.6817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2630    1.2298   -0.1392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6033   -0.4576   -0.5739 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  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  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3 10  1  6  0  0  0
  4  5  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 15  1  6  0  0  0
  6  8  1  0  0  0  0
  6 16  1  6  0  0  0
  7  9  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  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
 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>
6950274

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
13 0.66
14 0.06
2 -0.57
6 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

>  <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>
006A0D8200000003

>  <PUBCHEM_MMFF94_ENERGY>
80.1402

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
11680611 10 17753311360421388411
12423570 1 12854824807920968856
12725867 57 18410848841815979188
12932764 1 16588014728301002525
13024252 1 14784668448844512782
13380536 243 18334866021157426574
15775835 57 17530963618047904181
16945 1 18339377257225995510
18186145 218 18339916040237361949
20233049 118 17822282432167953205
20511035 2 17986101040491244334
21501502 16 17915164935328564686
2748010 2 18337677545673099383
3060560 45 18338223900073479367
5084963 1 18272652350617822625
528886 8 18334860497771318359
5337951 7 17704071832389062874
68250623 7 17901662997232906208

>  <PUBCHEM_SHAPE_MULTIPOLES>
276.37
4.3
1.59
1.38
4.02
0.09
0
0.49
-0.61
-0.38
0.02
-0.71
-0.08
0.4

>  <PUBCHEM_SHAPE_SELFOVERLAP>
581.752

>  <PUBCHEM_SHAPE_VOLUME>
161.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
