161528
 OpenBabel05082101313D

 30 29  0  0  0  0  0  0  0  0999 V2000
    2.3569    0.3488   -0.2357 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3332   -1.5791    0.5705 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2003    0.0027   -0.2522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9134    0.6497    0.2638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4331    0.6025    0.4249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7025    0.0367   -0.3772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7121   -0.0641   -0.0561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0595   -1.0329    0.1139 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1532   -1.6390   -0.5217 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4129   -0.9940    0.0156 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4901    1.1058    0.2019 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2746    2.5628   -0.1477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2750    0.1385   -1.3386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1745   -1.0786   -0.0660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9173    1.7268    0.0585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8538    0.5410    1.3540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4854    1.6776    0.2171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3556    0.4852    1.5121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3569    0.4914   -1.3023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8365    0.0598   -1.1366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7050   -1.1353    0.1687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5808    0.3810    0.4391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4105   -1.4895    1.0360 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1832   -2.7118   -0.3025 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1439   -1.5340   -1.6124 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6038    0.9984    1.2864 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3921    0.7346   -0.2974 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1237    3.1722    0.1741 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1411    2.6841   -1.2278 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3651    2.9428    0.3292 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 10  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4  6  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  7  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6  8  2  3  0  0  0
  6 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8  9  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
 11 12  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  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>
161528

>  <PUBCHEM_CONFORMER_RMSD>
0.8

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
79
15
24
31
105
49
64
46
92
17
54
52
19
2
73
22
41
30
95
81
36
98
13
8
108
63
87
4
25
21
88
27
34
48
58
23
42
74
28
106
18
76
3
96
59
77
39
11
53
61
10
93
9
6
109
103
37
26
5
14
97
55
16
40
78
84
94
51
65
66
86
72
32
102
110
43
7
107
12
44
68
89
75
71
91
62
20
101
82
57
85
60
69
29
70
47
67
80
90
50
99
35
33
83
56
45
100
38
104

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.43
10 0.66
11 0.28
19 0.15
2 -0.57
23 0.15
4 0.14
6 -0.29
8 -0.29
9 0.2

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

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

>  <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>
1

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
000276F80000000F

>  <PUBCHEM_MMFF94_ENERGY>
4.7363

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
12616999 72 16773804696455439661
13237642 15 18188216489492956745
14251717 144 18412262839560110861
14774955 27 18263080075243113269
15342168 16 18189900992261306996
17834072 33 18273209820836474703
20606313 2 18411418405929326440
20645477 70 18411419471149937207
22959321 4 18337953394195172947
22959321 54 18341899605572429689
23402539 116 13695587763612398059
23532345 1 18408608084289255073
31174 14 18187357693275275934
3286 77 18115024083053443670
43658 37 18199746023803262040
44154327 71 18336550529106895724
449060 50 18411421722187112213
449060 62 18412266163812102420
537710 114 18131633395881311953
57483677 85 18410295817536954729
6333272 397 18409729564606080859

>  <PUBCHEM_SHAPE_MULTIPOLES>
235.22
10.09
1.93
0.69
12.13
0.59
0
3
-0.7
-3.1
0.05
0
-0.04
-0.34

>  <PUBCHEM_SHAPE_SELFOVERLAP>
432.091

>  <PUBCHEM_SHAPE_VOLUME>
149.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
