162476
 OpenBabel05082101313D

 35 35  0  0  1  0  0  0  0  0999 V2000
    1.1371    0.1957    0.5419 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9605    0.3116    0.6945 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9983    1.8186   -0.7157 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4374    0.1412   -0.0588 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2161    0.4442   -0.8607 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5558   -0.6203   -1.6844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9719   -0.5850   -1.5323 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0327   -1.2167   -0.0472 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3196    1.2600    0.3512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4695   -0.7755   -0.0827 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0013   -0.6904   -0.0519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0327   -2.1134    0.4777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2508   -2.3168    1.5454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3066    1.5569    0.2590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7069    2.5900    1.1642 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0616    1.4468   -1.2343 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9155   -1.6276   -1.4585 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8088   -0.4464   -2.7375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3692   -1.4127   -2.1391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3418    0.3042   -2.0446 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5157   -1.4278   -1.0069 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3062   -2.0091    0.1527 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7989   -1.2990    0.7319 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1786    1.3355   -0.3236 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6975    1.1050    1.3674 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8012    2.2250    0.3365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4270    0.0781   -0.7023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4530   -1.6330   -0.3861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3637   -0.4907    0.9639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3729   -2.9950   -0.0634 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0082   -3.3278    1.8422 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1285   -1.5079    2.1570 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2787    2.8827    0.7978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6289    2.2067    2.1856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3632    3.4645    1.1907 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2 14  1  0  0  0  0
  3 14  2  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  5 16  1  6  0  0  0
  6  7  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7 10  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10  2  1  1  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 13  2  0  0  0  0
 12 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 15  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
162476

>  <PUBCHEM_CONFORMER_RMSD>
0.8

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
4
14
119
88
99
40
110
73
62
87
94
101
30
127
10
100
22
59
116
96
46
63
109
74
19
83
8
50
105
56
48
49
55
57
104
47
61
45
91
90
72
134
21
98
25
69
70
15
68
132
65
20
124
123
113
26
86
78
97
130
24
77
58
54
60
11
67
135
43
12
53
84
2
125
85
51
106
120
23
126
5
37
44
16
118
71
79
18
112
33
122
35
75
103
29
93
111
7
92
80
13
34
31
28
128
108
32
64
3
38
42
27
52
76
117
6
131
133
39
129
102
66
41
107
36
114
121
81
17
95
1
89
115
82
9

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.3
10 0.42
12 -0.29
13 -0.3
14 0.66
15 0.06
16 0.1
2 -0.43
3 -0.57
30 0.15
31 0.15
32 0.15
4 -0.04
5 -0.05
6 0.09
8 0.09
9 0.09

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 13 hydrophobe
1 3 acceptor
3 4 8 9 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

>  <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>
00027AAC00000077

>  <PUBCHEM_MMFF94_ENERGY>
54.8923

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
10702982 57 18192424165198600518
12423570 1 16090305306430984743
13024252 1 18187639245260795495
14817 1 11549518928629948955
15001771 113 17533796050005756510
15076042 46 18412548691134778966
15775835 57 18117847590016253988
16945 1 18042693968781710766
20510252 161 18409730668365229241
21061003 4 17763197129696173058
21524375 3 17911523099187881993
21922407 69 17607274183133596236
23402539 116 18343012311619067047
23419403 2 16747586008573389158
23559900 14 18410006680855585336
305870 269 17545049199254944065
369184 2 18413106181947390326
5084963 1 18339086994730379628
5845 1 15308438962998436197
81228 2 18338537307773293905

>  <PUBCHEM_SHAPE_MULTIPOLES>
291.09
3.98
2.47
1.38
2.58
0.6
-0.22
0.11
0.06
-0.83
1.13
-0.18
-0.31
0.2

>  <PUBCHEM_SHAPE_SELFOVERLAP>
583.489

>  <PUBCHEM_SHAPE_VOLUME>
171.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
