62367
 OpenBabel05082101303D

 29 30  0  0  1  0  0  0  0  0999 V2000
    2.7458   -0.7264   -0.6216 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6605    0.1751   -0.2088 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4245   -0.8359   -0.0342 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3521   -0.7847   -1.3263 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7303   -0.1002    0.1510 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0493    1.5453   -0.1457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9454   -0.0083    0.5201 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4506    1.3214   -0.3836 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1560   -0.0847    1.6175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0366    0.9546    0.0136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4632   -1.4561    0.4180 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3161   -1.7040    0.5967 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1379   -0.3941   -2.2130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9601   -1.6450   -1.5655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2002    1.9929    0.8435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4686    2.2199   -0.8989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7766    0.2048    1.5839 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6664    1.3792   -1.4583 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0629    2.0904    0.0990 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3378   -1.1038    1.9779 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0956    0.4644    1.7432 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3949    0.3701    2.2600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2115    0.8212   -1.0596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9815    0.7834    0.5401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7508    1.9985    0.1778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8119   -1.7058   -0.5895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3359   -1.5692    1.0737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7403   -2.2062    0.7471 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4721   -0.7188   -1.5544 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 29  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  1  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 12  1  1  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  1  1  6  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6  8  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 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
M  END
>  <PUBCHEM_COMPOUND_CID>
62367

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
7
9
10
13
3
14
2
4
6
11
8
12
5

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.68
12 0.1
13 0.1
14 0.1
2 -0.19
29 0.4
3 -0.19
4 -0.2
5 0.38
6 0.09
7 0.09

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.8

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

>  <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>
0000F39F00000009

>  <PUBCHEM_MMFF94_ENERGY>
35.3789

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18201725015889118269
10857977 72 18411976987874426307
12423570 1 13069550477960945719
12932764 1 17385722500010899589
16945 1 18262231114895704901
20653085 51 11959457858774818402
20653091 64 17969220212383658544
20715346 28 18131630105719779787
21040471 1 17989207087513855741
23402539 116 18339347592746939813
23552423 10 17823142378988345837
2748010 2 18340770433000493917
29004967 10 18408040719067041002
369184 2 17822558465215072297
5084963 1 18131080358617249603
528862 383 17972032810435563584
528886 8 18411705369947821662
68250623 7 18191323755943680894

>  <PUBCHEM_SHAPE_MULTIPOLES>
220.51
3.87
1.44
1.1
0.97
0.24
-0.12
-0.26
-0.75
0.37
0.09
-0.46
-0.2
0.04

>  <PUBCHEM_SHAPE_SELFOVERLAP>
453.954

>  <PUBCHEM_SHAPE_VOLUME>
132

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
