91978
 OpenBabel05082101313D

 34 34  0  0  0  0  0  0  0  0999 V2000
    1.5313    1.1734   -0.6054 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3197   -1.6019   -0.0748 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1022   -0.3531    0.3626 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2239    0.8697    0.5991 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2763   -1.9597    0.9862 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6355   -1.4157   -1.4298 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6913    2.3088   -0.4510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3400    2.0427    0.6400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2454    0.8828    0.3032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7759    0.1151    1.3281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5304    0.6064   -1.0248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6127   -0.9566    1.0170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3673   -0.4653   -1.3357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9085   -1.2468   -0.3148 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0347   -2.4296   -0.1605 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8414   -0.1183   -0.4138 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6630   -0.5734    1.2791 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5669    0.6542    1.4415 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8623    1.7180    0.8732 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7976   -2.9131    0.7367 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4896   -1.2161    1.0686 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7441   -2.0746    1.9698 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6966   -0.8698   -1.3708 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3819   -2.3997   -1.8427 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2972   -0.9273   -2.1524 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3088    3.1704   -0.1661 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2583    2.5715   -1.4197 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1031    1.9257    1.6326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9790    2.9328    0.7190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5524    0.3335    2.3683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1611    1.1959   -1.8547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0339   -1.5652    1.8119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6026   -0.6886   -2.3723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5609   -2.0806   -0.5569 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 15  1  0  0  0  0
  3  4  1  0  0  0  0
  3 16  1  0  0  0  0
  3 17  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7  8  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8  9  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 30  1  0  0  0  0
 11 13  2  0  0  0  0
 11 31  1  0  0  0  0
 12 14  2  0  0  0  0
 12 32  1  0  0  0  0
 13 14  1  0  0  0  0
 13 33  1  0  0  0  0
 14 34  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
91978

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
8
29
24
39
3
38
27
34
15
35
9
25
16
23
31
7
17
36
37
18
20
40
14
19
22
10
26
6
41
42
12
33
5
21
13
11
30
28
4
32
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.56
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 -0.15
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
4 0.28
7 0.28
8 0.14
9 -0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
3 2 5 6 hydrophobe
6 9 10 11 12 13 14 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <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>
0001674A0000001D

>  <PUBCHEM_MMFF94_ENERGY>
38.9611

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
11321824 6 17544463163910127690
12382932 28 18272933795318791768
12696612 119 18341339945690304198
128993 33 10375288098350469482
1420 336 17470999285899985170
14251711 518 18266179422364714555
14251717 144 18265611172859512723
14817 1 15123792907268713879
15775835 57 17417815062439980410
16945 1 18265052620556729717
18981168 100 8069733088057759980
19766037 51 18189922883619800550
20201158 50 18187639223796579947
20645476 183 16888391168601893628
20645477 70 18195518414864214415
21061003 4 18410014368129854337
22445834 79 18059584628027252049
22713034 7 18342462594275151223
22721475 48 18260835929081741579
232386 152 17686056094330293754
23388829 49 18201714106466646493
23419403 2 14862776483065342664
598444 67 16903306013651762111
81228 2 18119803617034266000

>  <PUBCHEM_SHAPE_MULTIPOLES>
282.24
4.58
2.33
1.35
0.15
0.59
-0.12
-1.97
0.11
0.77
0.03
-0.41
-0.29
0.01

>  <PUBCHEM_SHAPE_SELFOVERLAP>
561.847

>  <PUBCHEM_SHAPE_VOLUME>
168.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
