61659
 OpenBabel05082101303D

 23 24  0  0  0  0  0  0  0  0999 V2000
   -0.0267    2.3873   -0.0099 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.8547   -0.9398   -0.9633 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8437   -0.9265    0.9818 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7363    1.1787   -1.1498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7587    1.2111    1.1481 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7165    0.3195   -0.4721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7399    0.3078    0.4582 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5610    0.5169    0.5956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5545    0.4959   -0.6065 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2632   -0.6993    0.7717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2367   -0.7331   -0.7716 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7979   -1.5532   -0.2010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7693   -1.5653    0.2188 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2537    1.7587   -1.9220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0261    0.5942   -1.6707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2987    1.7867    1.9080 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0056    0.6371    1.6783 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6738    1.4197    1.1789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6755    1.3879   -1.2041 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0156   -0.9246    1.5135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9778   -0.9807   -1.5177 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0240   -2.5746   -0.4698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9834   -2.5859    0.5006 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 12  1  0  0  0  0
  3  7  1  0  0  0  0
  3 13  1  0  0  0  0
  4  6  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  7  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  8  2  0  0  0  0
  7  9  2  0  0  0  0
  8 10  1  0  0  0  0
  8 18  1  0  0  0  0
  9 11  1  0  0  0  0
  9 19  1  0  0  0  0
 10 12  2  0  0  0  0
 10 20  1  0  0  0  0
 11 13  2  0  0  0  0
 11 21  1  0  0  0  0
 12 22  1  0  0  0  0
 13 23  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
61659

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
29
27
32
19
28
49
3
9
11
31
5
45
12
10
15
35
14
24
46
2
37
26
41
16
13
7
21
43
40
48
33
42
38
20
8
17
4
23
39
36
18
47
25
34
30
44
22

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.46
10 -0.15
11 -0.15
12 -0.01
13 -0.01
18 0.15
19 0.15
2 -0.28
20 0.15
21 0.15
22 0.15
23 0.15
3 -0.28
4 0.41
5 0.41
6 -0.04
7 -0.04
8 -0.15
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 2 acceptor
1 3 acceptor
5 2 6 8 10 12 rings
5 3 7 9 11 13 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <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>
0000F0DB0000001D

>  <PUBCHEM_MMFF94_ENERGY>
11.4382

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
12808571 1 11241963763794583869
128993 33 9439404626952016170
13549 16 17240750736616291101
13693222 15 17489864925536749386
13764800 53 11383533629533255077
14251705 54 18338241594943541291
14350558 41 18409731797962609981
14386348 128 9295289451755676962
17834072 14 18338501002251249229
18186145 218 11314307218028678542
19837323 101 8790299124390472164
20201158 50 18408881858326293771
20361792 2 17822304448080517908
20645477 70 18120649391116521607
20653085 51 10737294510788086116
20828058 19 18343299236677057095
23419403 2 17903031755812910868
23559900 14 18337939105255834264
24859131 72 18193820575611305458
25 1 7853581248494622384
549884 4 12613035019439710630
6338986 31 18410571786175798349
81228 2 18265901245917859369

>  <PUBCHEM_SHAPE_MULTIPOLES>
259.64
5.5
1.99
1.12
0.13
0.59
0
-3.05
0.02
-0.03
0
-0.01
0.1
0.02

>  <PUBCHEM_SHAPE_SELFOVERLAP>
538.093

>  <PUBCHEM_SHAPE_VOLUME>
151.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
