836904
 OpenBabel05082101313D

 28 28  0  0  0  0  0  0  0  0999 V2000
    0.6633   -0.6371    0.6489 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9084   -1.6928    0.6405 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3938   -1.1395   -1.5148 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9261   -0.1840    0.1228 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7893    0.2363    1.5814 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4023    0.9818   -0.7398 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5966   -0.7189   -0.3830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4332    0.1665    0.3282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6965   -0.3830    0.3323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2025    1.4897    0.0189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7833    0.4303    0.0112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2893    2.3030   -0.3023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5797    1.7733   -0.3061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8786   -2.6256   -0.4381 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6449   -1.0097    0.0632 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7675    0.5554    1.9613 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4679   -0.5933    2.2218 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1112    1.0813    1.7319 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4101    1.2890   -0.4400 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4427    0.6940   -1.7960 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7563    1.8585   -0.6642 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7811    1.9349    0.0412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7914    0.0248    0.0073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1319    3.3504   -0.5429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4260    2.4070   -0.5545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8830   -2.6621   -0.8892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6252   -2.3646   -1.1950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1169   -3.6158   -0.0402 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  2  9  1  0  0  0  0
  2 14  1  0  0  0  0
  3  7  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 15  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  2  0  0  0  0
 10 12  1  0  0  0  0
 10 22  1  0  0  0  0
 11 13  1  0  0  0  0
 11 23  1  0  0  0  0
 12 13  2  0  0  0  0
 12 24  1  0  0  0  0
 13 25  1  0  0  0  0
 14 26  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
836904

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
51
34
14
46
41
32
45
47
28
38
26
43
23
22
48
3
30
49
15
5
33
50
35
18
44
13
40
37
9
24
36
12
39
27
8
25
20
7
16
11
29
42
19
4
6
31
17
10
21
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.23
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 0.28
2 -0.36
22 0.15
23 0.15
24 0.15
25 0.15
3 -0.57
4 0.06
7 0.66
8 0.08
9 0.08

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 2 acceptor
1 3 acceptor
3 4 5 6 hydrophobe
6 8 9 10 11 12 13 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>
000CC52800000022

>  <PUBCHEM_MMFF94_ENERGY>
58.9916

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
1 1 17688586066100597103
107287 299 17703515428282253492
11132069 177 18341331192752793792
12138202 97 18410568457665717519
12716758 59 18338799987851693899
13538477 17 18040711454954144178
15669948 3 18334573559754508274
15775835 57 17531536369153897556
15852999 172 18128239104548865718
16945 1 18410851066445423729
18175812 5 18059856198883133520
18186145 218 18052539863728572381
18534176 82 18412543206218767031
20201158 50 18130785594995796876
20525323 117 18335699463856045900
20645476 183 17168726140706726523
20871998 184 18412552028493296447
22802520 49 18054526719641227935
23388829 49 17620747718842588989
23402539 116 18339343207078642591
23557571 272 18341907328092088614
23559900 14 18340204064838855670
23598294 1 18334013929737149074
2748010 2 18120942702711571309
369184 2 16443068270252613993
6333449 129 18411417280732180553
7364860 26 17331388775778018995
77492 1 17312820463841865154
81228 2 18410017654207045323

>  <PUBCHEM_SHAPE_MULTIPOLES>
270.51
4.97
2.32
1.05
2.68
0.46
-0.06
-0.7
-0.01
-2.05
0.44
0.77
0.14
0.15

>  <PUBCHEM_SHAPE_SELFOVERLAP>
554.791

>  <PUBCHEM_SHAPE_VOLUME>
156.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
