70796
 OpenBabel05082101303D

 30 30  0  0  0  0  0  0  0  0999 V2000
   -1.6274   -0.1842   -0.9751 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8951   -1.6261    0.3188 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6243    0.7328   -0.0453 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0445    1.2048   -0.3855 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6587   -0.4078    0.9808 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9261    0.0485   -0.8520 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5427   -1.5613    0.5121 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9508   -1.0869    0.1665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2219    1.8959    0.4692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6458    1.4496    0.7751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3470    0.9335   -0.4734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0100   -1.3988   -0.4910 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2952    0.3795   -1.0200 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5028    1.6728    0.4953 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0103    1.9721   -1.1685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3195   -0.8166    1.2276 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0654   -0.0243    1.9268 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559   -0.3301   -1.8128 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9461    0.4103   -1.0243 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5968   -2.3256    1.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0925   -2.0365   -0.3675 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2240    2.3162    1.3792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2378    2.7032   -0.2735 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5358   -1.9248   -0.2291 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4558   -0.7472    1.0791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6764    0.7119    1.5818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2042    2.3180    1.1463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3945    0.6861   -0.2648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3530    1.7016   -1.2546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3866   -2.1750   -0.9604 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
  2 12  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 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 10  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
 10 26  1  0  0  0  0
 10 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
M  END
>  <PUBCHEM_COMPOUND_CID>
70796

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
76
59
4
20
5
46
79
21
62
44
90
69
86
43
29
71
41
22
75
58
27
84
6
35
48
30
15
89
2
39
36
80
65
83
25
12
13
74
64
10
42
73
8
72
37
52
51
54
19
53
50
60
40
3
61
34
16
17
67
33
49
23
57
9
88
38
26
63
82
77
55
7
14
68
24
85
66
11
78
47
18
28
81
87
31
56
32
45
70

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
11 0.28
12 0.66
2 -0.57
30 0.06

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.2

>  <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>
0001148C0000003B

>  <PUBCHEM_MMFF94_ENERGY>
21.6833

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
12897270 3 18261670462617749388
12932764 1 18261119525978323524
13839132 238 12324238326222518634
14128692 85 18410290294282910576
14251711 518 18270105937285526911
15001771 113 18411135814144905456
15775835 57 18041566844972725740
16945 1 18267305326824811792
18619055 16 18191015720857745133
20645477 70 17695050494762055639
20871998 184 17989204807028607565
22802520 49 17844542010696754550
23552423 10 18335702770996947964
2748010 2 18341317994086216853
305870 269 9655581816013443076
3312278 4 18411138026147969420
353137 74 18335984280491379610
5084963 1 17749387104705893782
528716 315 18411990152117948182
63268167 104 18115026290740434676
75552 356 18271237206069878538

>  <PUBCHEM_SHAPE_MULTIPOLES>
235.22
4.52
2.01
0.97
0.54
0.08
-0.01
1.29
0.72
-0.7
-0.24
0.01
-0.02
-0.46

>  <PUBCHEM_SHAPE_SELFOVERLAP>
456.496

>  <PUBCHEM_SHAPE_VOLUME>
139.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
