138508
 OpenBabel05082101313D

 24 23  0  0  0  0  0  0  0  0999 V2000
    0.8514   -1.2539   -0.3938 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9626    1.4273   -0.4719 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7937    0.7352    0.6307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7569   -0.3905    0.9276 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1584    0.0562    0.5302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9094   -0.8744    0.0495 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6874   -0.1392    0.0850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7324    0.3889    0.1344 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5294   -0.2393   -0.9140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6591    0.2896   -0.5779 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7985    1.6789    0.0749 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5701    0.9491    1.6812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1166    0.2522    1.7388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2689   -1.2527    1.3952 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1692   -0.8753    1.1079 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9138    0.7187    0.9679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5365   -1.5356   -0.7410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6013   -1.4584    0.6669 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3901    0.6416   -1.5491 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5877   -0.5184   -0.9665 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9697   -1.0712   -1.3456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6042   -0.0688   -1.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1015    0.7422   -1.4021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8967    1.0625    0.1598 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  2  8  2  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  9  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6 10  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7  8  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
138508

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
94
84
129
147
2
124
12
132
53
115
30
95
3
102
46
113
112
97
143
32
134
108
39
41
8
40
45
56
142
63
28
118
117
9
126
121
33
133
57
10
81
89
131
49
66
90
130
27
99
128
67
146
136
80
71
59
43
76
96
47
35
98
82
106
140
20
34
83
38
123
103
107
75
23
22
48
139
70
14
13
24
65
141
116
105
52
69
145
18
144
64
119
72
120
54
19
31
111
25
58
21
74
138
92
86
91
114
55
122
87
4
37
60
26
11
29
17
127
79
101
110
104
148
7
5
50
78
77
85
100
6
44
109
88
51
62
68
73
135
125
93
16
15
36
137
61
42

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
1 -0.57
2 -0.57
3 0.06
4 0.06
7 0.51
8 0.51

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 10 hydrophobe
1 2 acceptor
1 9 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <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>
12

>  <PUBCHEM_CONFORMER_ID>
00021D0C00000054

>  <PUBCHEM_MMFF94_ENERGY>
8.6198

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18341895229000449553
11062470 55 16298384669051056579
12897270 3 18410854356416531779
12932764 1 18186514427722517883
14325111 11 17988926695032395048
18175812 5 18412543249200107973
190213 19 15985103015634931155
20201158 50 18410008827869832283
20211469 26 17918275354949649691
20281407 28 18411703192294044050
21293036 1 18342462556100564956
21501502 16 18193838128535501827
23402539 116 17894897539010033535
3248919 1 17060346252838005930
5084963 1 18272936033297394376

>  <PUBCHEM_SHAPE_MULTIPOLES>
194.06
6.2
1.06
0.92
0.14
0.04
0.01
-0.48
-1.05
-0.18
-0.09
0.15
0
0.43

>  <PUBCHEM_SHAPE_SELFOVERLAP>
360.185

>  <PUBCHEM_SHAPE_VOLUME>
121.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
