85833
 OpenBabel05082101303D

 26 26  0  0  1  0  0  0  0  0999 V2000
   -2.4556    1.1999    0.4871 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9039   -0.4694    0.4260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1581   -1.2730   -0.3960 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1617   -0.6027   -1.7840 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8697    0.8755   -0.2765 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2897    0.7870   -1.4810 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5879   -0.3748    1.9242 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2957   -1.1083    0.2527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5780   -1.2573    0.1887 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4715    2.1078    0.3043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0650    0.1154    0.3545 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1387   -2.3251   -0.4961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1440   -0.6180   -2.2659 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5564   -1.0830   -2.4581 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1886    1.6082   -2.1763 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4340    0.0620    2.4697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2726    0.2551    2.1599 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4168   -1.3690    2.3522 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0727   -0.5186    0.7525 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3160   -2.1159    0.6838 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5795   -1.1959   -0.8025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6019   -1.7850    1.1483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2548   -1.8067   -0.4771 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5279    1.9473    0.5396 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9497    2.3972    1.2214 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4105    2.9510   -0.3917 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  3  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  4  1  0  0  0  0
  3  9  1  0  0  0  0
  3 12  1  6  0  0  0
  4  6  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  6  2  0  0  0  0
  5 10  1  0  0  0  0
  6 15  1  0  0  0  0
  7 16  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
  8 21  1  0  0  0  0
  9 11  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
85833

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
4
2
8
3
5
1
6
7

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.56
10 0.14
11 0.36
15 0.15
2 0.14
4 0.14
5 -0.28
6 -0.29
9 0.2

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.6

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <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>
00014F4900000008

>  <PUBCHEM_MMFF94_ENERGY>
28.8164

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 13926166672826030150
13024252 1 15441515225977294794
137420 1 10856390960382409206
16945 1 18338238163205999842
20653085 51 17410524351276539184
20653091 64 17749685068030522195
21922407 69 17838592789248702591
241688 4 16763143612764058667
5084963 1 17846491547944575267
68250623 7 18337121171261834814

>  <PUBCHEM_SHAPE_MULTIPOLES>
221.39
2.55
1.73
1.54
0.81
0.5
0.17
0.28
-0.67
-0.46
-0.13
-0.07
-0.09
-0.2

>  <PUBCHEM_SHAPE_SELFOVERLAP>
447.966

>  <PUBCHEM_SHAPE_VOLUME>
130.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
