15369664
 OpenBabel05082101323D

 27 27  0  0  1  0  0  0  0  0999 V2000
    0.0282    1.3954    1.1222 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8746    0.7853   -0.4277 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2808   -0.1528   -0.3195 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6835   -0.1430   -0.6113 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0551    1.1587   -0.2835 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5073    1.1012   -0.7727 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4777   -1.4345   -0.5869 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0445   -1.3692   -0.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7346   -0.0705    1.1404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0865   -0.0944   -0.0842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4837   -1.1762    0.8834 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1977   -0.2038   -0.9221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7592   -0.2528   -1.7014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4422    2.0120   -0.7601 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0452    1.9981   -0.4420 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5005    1.1191   -1.8704 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9910   -2.3024   -0.1556 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4432   -1.6044   -1.6712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4559   -2.2944   -0.3689 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0872   -1.3669    1.0342 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9004   -0.1032    1.8455 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3963   -0.9103    1.3797 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2959    0.8524    1.3208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8894    1.5907    1.3761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4480   -2.1633    0.4188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8900   -1.1286    1.7984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5258   -1.0045    1.1766 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 24  1  0  0  0  0
  2 10  2  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  9  1  0  0  0  0
  3 12  1  6  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  4 13  1  6  0  0  0
  5  6  1  0  0  0  0
  5 14  1  6  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7  8  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 11  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
15369664

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
7
1 -0.68
10 0.45
11 0.06
2 -0.57
24 0.4
4 0.06
5 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 1 donor
1 2 acceptor
6 3 4 5 6 7 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>
3

>  <PUBCHEM_CONFORMER_ID>
00EA85C000000014

>  <PUBCHEM_MMFF94_ENERGY>
22.7517

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18409728482237496363
12423570 1 10179523360328677260
12932764 1 17131840858399630301
15310529 11 17313385681448373948
16945 1 18261395498858893247
17990270 104 18261683643904237110
20201158 50 18335983086432715447
20653091 64 17895760723977493008
21040471 1 18340488988194016926
21501502 16 18115314500315451847
23235685 24 18412261748828088060
23235687 12 17676207974284346365
23552423 10 17967821564910457063
241688 4 17832997044242127378
2748010 2 18267870475537673446
29004967 10 18411704283152349102
3248919 1 18335421266171471325
369184 2 17418370289994626687
5084963 1 18342469169833346487
528862 383 18044659942975193388
528886 8 18333730199876064973
68250623 7 17386292119784865348

>  <PUBCHEM_SHAPE_MULTIPOLES>
214.64
3.86
1.53
1.04
1
0.08
0.23
0.34
0.62
0.02
-0.03
-0.29
-0.04
0.25

>  <PUBCHEM_SHAPE_SELFOVERLAP>
424.04

>  <PUBCHEM_SHAPE_VOLUME>
127.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
