166246
 OpenBabel05082101313D

 31 33  0  0  1  0  0  0  0  0999 V2000
    1.1215   -2.1706   -0.5409 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9031    1.0581    0.8112 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5347    0.1367   -1.2108 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8876   -0.7699   -0.6628 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0312   -1.5985    0.1817 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5435    0.7426   -0.7072 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3656   -0.7616   -0.1618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6854    0.7476   -0.0693 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8681    1.3069   -1.2379 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4405   -1.1784    0.4433 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5938    1.3212    0.6881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8787    1.3191    1.0725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6667   -2.5301    1.0895 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0239    0.0531   -0.1022 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4347    2.3237    0.4067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8828   -1.1694   -1.6869 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2640    1.0650   -1.3599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6037   -1.2347    0.7909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0028   -1.2274   -0.9242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7424    1.0153   -0.0688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1615    0.8921   -2.2090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8845    2.4029   -1.2981 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9050   -1.5349    1.3569 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0936    1.8433    1.3230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4432   -3.1127    0.5819 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0365   -3.2689    1.4951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0824   -2.0147    1.9615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2759    1.7135    1.9943 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5139    2.2412    0.2451 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2597    3.0431    1.2114 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9403    2.6827   -0.5008 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 10  1  0  0  0  0
  2 14  1  0  0  0  0
  2 15  1  0  0  0  0
  3 14  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 16  1  6  0  0  0
  5 10  1  0  0  0  0
  5 13  1  1  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  6 17  1  6  0  0  0
  7  8  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 20  1  6  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 14  1  0  0  0  0
 10 23  1  1  0  0  0
 11 12  2  0  0  0  0
 11 24  1  0  0  0  0
 12 28  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
 15 31  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
166246

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
3
76
99
41
45
104
71
33
85
46
94
55
90
77
70
106
78
43
19
89
50
91
18
59
74
96
86
34
81
61
84
23
98
8
53
80
73
83
26
51
2
102
100
40
20
57
97
65
75
5
105
4
88
54
92
58
1
35
60
101
39
12
82
24
56
64
48
95
103
42
93
72
10
63
17
52
32
13
15
36
67
9
28
31
68
29
21
44
62
22
66
14
11
87
25
30
69
16
7
79
38
27
49
37
47
6

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.3
10 0.05
11 -0.29
12 -0.29
13 0.09
14 0.72
15 0.28
2 -0.43
23 0.1
24 0.15
28 0.15
3 -0.57
4 0.09
5 -0.04
6 0.14
8 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 3 acceptor
7 4 6 7 8 9 11 12 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
5

>  <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>
0002896600000063

>  <PUBCHEM_MMFF94_ENERGY>
78.0162

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.227

>  <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 8636168386413195547
12808571 1 17988657245874533249
13024252 1 13552285131023191853
13764800 53 18191875740940495680
14614273 12 18263067967677032005
14817 1 16038578502602678078
15775835 57 18335987471541453820
16945 1 18200592493100409743
21028194 46 18335417967568061558
21524375 3 18408600370675736374
22802520 49 18127151842579177262
2334 1 18268141131507634840
23419403 2 12809316317863076138
23559900 14 18342469123849177662
241688 4 17477762386275119650
2748010 2 18123192565257596742
369184 2 14490475274721588949
430814 3 17127639478478083273
5084963 1 18261955133029191622
63268167 104 18194683661651618034
7364860 26 18199743648691401094
81228 2 17972890438047872898

>  <PUBCHEM_SHAPE_MULTIPOLES>
291.09
3.55
2.54
1.12
0.61
0.79
0.03
-1.54
0.22
0.52
-0.58
-0.12
-0.12
0.32

>  <PUBCHEM_SHAPE_SELFOVERLAP>
635.363

>  <PUBCHEM_SHAPE_VOLUME>
162

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
