91337
 OpenBabel05082101313D

 33 33  0  0  1  0  0  0  0  0999 V2000
    2.2353   -0.7755   -0.9170 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3366   -0.9488    1.3895 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9788   -0.5943   -0.0912 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3711    0.4712   -0.0673 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5799   -0.5267   -0.7480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5721    0.8270    0.0304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2673    1.8625    0.0180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6290    1.8224    0.7042 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7024    0.5385   -0.8163 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8979   -1.2684    1.2923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9057   -1.4480   -0.9780 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6819    1.4358   -0.0822 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5034   -1.3959    0.2655 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5009    0.1466    0.9665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6944   -0.2369   -1.8021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1448   -1.5336   -0.7545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5195    0.7974    0.5831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8121    1.2079   -0.9715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3846    2.2827   -0.9893 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3705    2.5540    0.5794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5037    1.5674    1.7627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0787    2.8219    0.6774 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5625    0.9064   -1.8390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4824   -2.2794    1.2116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8934   -1.3564    1.7426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2725   -0.7142    1.9973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0027   -1.0184   -1.9814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9114   -1.5166   -0.5481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5188   -2.4671   -1.0890 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7127    1.2174   -0.3837 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4906    2.4878   -0.3211 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6366    1.3504    1.0076 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9062   -2.3975    0.0510 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 13  1  0  0  0  0
  2 13  2  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  4 14  1  1  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6  8  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7  8  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 12  1  0  0  0  0
  9 23  1  6  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 33  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
91337

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
13 0.66
2 -0.57
33 0.06
9 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.2

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

>  <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>
000164C90000000F

>  <PUBCHEM_MMFF94_ENERGY>
34.5578

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
12202030 40 15936706899010608104
12524768 44 18341625775742858021
12932764 1 18342752830895604909
14251711 518 18340772636287113638
15076042 46 18269000795008106849
15852999 172 17168971456253662610
16945 1 18126004866946235109
17990270 104 18341619196074370238
20201158 50 18116147955545766379
20645476 183 17606431815624635341
20653091 64 18333731308473479848
21501502 16 18413389830198859500
21524375 3 17977111154513878697
22445834 79 18189618237436758034
232386 152 18189901916090530350
23388829 49 18056754562338384613
23419403 2 17546387562630463012
23552423 10 18261964036507049764
2748010 2 18341901791768714765
3248919 1 17821730588746491620
369184 2 18334860506635650477
5084963 1 17418383479749671575
6338986 31 18200294637277038831
7364860 26 18343586222703586948
74978 22 18336267834079384796
8030462 33 18334584563376253358

>  <PUBCHEM_SHAPE_MULTIPOLES>
255.8
4.59
2
1.12
0.74
0.49
0.18
-1.14
-0.08
-0.19
0.25
-0.08
-0.37
-0.52

>  <PUBCHEM_SHAPE_SELFOVERLAP>
505.398

>  <PUBCHEM_SHAPE_VOLUME>
151.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
