30771
 OpenBabel05082101303D

 30 30  0  0  0  0  0  0  0  0999 V2000
   -2.2506   -0.8891    0.4155 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2258    1.4209    0.4230 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4482   -0.2580   -0.4167 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7151    1.0966    0.2675 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6281   -0.6942   -1.2920 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1875    1.5135    0.2780 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9529   -0.7629   -0.5306 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1094    0.3289    0.5283 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0849   -1.3370    0.6086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1895   -0.9887    1.3552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4539    0.3509   -0.1250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0063    0.2192   -1.5119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3672   -0.1384   -1.1300 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3607    1.1249    1.3006 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1655    1.8828   -0.2645 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7363    0.0238   -2.1162 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4253   -1.6636   -1.7632 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3459    2.2822    1.0431 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4446    1.9761   -0.6833 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7745   -0.6940   -1.2541 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0579   -1.7428   -0.0491 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1529    0.6629    0.5596 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8928   -0.0907    1.5186 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8945   -1.4895    1.3301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0620   -2.2878    0.0805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4405   -1.8167    2.0279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1177   -0.1035    1.9933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0862    0.0629   -1.4607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5319   -0.6140   -2.0376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7939    1.1336   -2.0729 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
  2 11  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  9  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  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7  8  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 10  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 12  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
30771

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
34
55
23
59
69
12
17
61
15
46
22
53
9
45
77
62
49
40
71
29
36
75
2
50
39
78
67
54
48
44
80
41
30
38
8
52
74
72
60
28
7
10
33
68
70
19
51
32
5
37
20
47
27
16
65
58
56
24
63
79
66
35
42
4
3
21
43
64
76
57
18
31
26
11
13
6
25
73
14

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
10 0.28
11 0.66
12 0.06
2 -0.57

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.2

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <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>
0000783300000037

>  <PUBCHEM_MMFF94_ENERGY>
25.7987

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
12138202 97 18262513818222551782
12162725 195 18343862221037910344
124424 183 18334007285849847234
12716758 59 18186807980057834499
12932764 1 18261967335168637506
15775835 57 17603860087897099017
16945 1 18336548226766463354
17834069 15 17458614597551855778
18186145 218 18335140860383206452
18522851 268 17489299750922339533
19973954 147 18338807813255850384
20201158 50 18413672396249912878
20653085 51 18129955489650153777
20711983 171 15502374500112761799
20715346 28 18262807387958893898
207724 885 16081088181859094650
21028194 46 17821446863491838803
21947302 44 18413107285922718856
230 275 18335698347175163480
23402539 116 18341317977227938863
23402655 69 18130500843233755461
23559900 14 18261682493987235950
2748010 2 18263370346285913400
305870 269 17168412762670821483
3248919 1 18410294726573264948
5084963 1 17676214601598394227
57812782 119 18343014514689239834
81228 2 17534640488195389371

>  <PUBCHEM_SHAPE_MULTIPOLES>
235.22
4.98
1.45
1.24
0.38
0.19
0.23
0.7
0.87
-0.14
-0.3
0.41
-0.23
0.6

>  <PUBCHEM_SHAPE_SELFOVERLAP>
457.649

>  <PUBCHEM_SHAPE_VOLUME>
139.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
