15101542
 OpenBabel05082101323D

 30 29  0  0  0  0  0  0  0  0999 V2000
   -0.8856    2.2323    0.4649 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3368    0.5691    0.9893 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7168    0.5477    0.5771 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5465   -0.9502    0.8367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8297   -1.6868   -0.8569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7882   -0.7241   -1.5707 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0896    0.8542   -0.0220 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1869   -1.2549    1.3942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8717   -1.5832    0.6389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5054    0.7552   -1.2919 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3082    0.1047   -1.3266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6305    1.1361    0.1671 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5798    1.1207    1.5013 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9811    0.8847   -0.1453 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7557   -1.5641   -0.0411 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2885   -1.2684    1.5811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1111   -2.7128   -1.1257 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1654   -1.5342   -1.2803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7254   -0.8988   -2.6516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8190   -0.9579   -1.2746 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8828    0.5981    0.6894 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1592    1.9319   -0.2097 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0677   -1.2128    2.4734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8052   -1.8431    1.1320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5057    1.0046   -1.6601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2211    1.3709   -1.8485 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4571    0.2193   -2.0054 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1946    0.5011   -1.8336 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4903   -0.9612   -1.1628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9754    2.4898    1.4071 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 30  1  0  0  0  0
  2 12  2  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4  8  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6 10  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7 11  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8  9  2  0  0  0  0
  8 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 12  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  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
M  END
>  <PUBCHEM_COMPOUND_CID>
15101542

>  <PUBCHEM_CONFORMER_RMSD>
0.8

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
35
114
80
197
10
27
127
204
9
101
191
77
29
186
41
165
76
140
52
19
83
61
8
150
195
166
91
123
28
45
25
144
149
102
72
201
37
115
75
132
177
21
54
175
124
196
43
112
90
13
34
4
104
62
187
31
38
136
184
56
2
69
106
95
163
198
126
60
53
47
81
82
154
181
30
180
66
171
20
46
5
16
48
153
67
39
173
40
141
32
147
87
134
99
131
59
179
200
7
125
143
100
202
12
64
169
78
22
14
11
152
92
139
42
135
116
105
133
142
68
174
151
15
129
79
128
108
50
158
23
138
24
183
120
97
86
130
88
58
6
192
109
111
18
160
17
156
178
118
84
36
122
65
51
199
107
172
117
159
57
121
93
63
33
3
119
170
161
94
193
103
182
148
70
203
145
26
157
49
55
110
85
189
71
162
89
113
137
96
185
190
194
167
188
98
168
176
44
155
73
146
164
74

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.65
10 0.06
12 0.66
2 -0.57
23 0.15
24 0.15
30 0.5
4 0.14
5 0.14
8 -0.29
9 -0.29

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 11 hydrophobe
1 2 acceptor
3 1 2 12 anion
4 3 4 7 8 hydrophobe
4 5 6 9 10 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
00E66E6600000072

>  <PUBCHEM_MMFF94_ENERGY>
13.2885

>  <PUBCHEM_FEATURE_SELFOVERLAP>
30.514

>  <PUBCHEM_SHAPE_FINGERPRINT>
100427 49 17541945728901012787
12423570 1 11798331048659232075
13024252 1 17895194462593775907
14817 1 11407362022334489655
15775835 57 18188758479462862348
16945 1 18339068376020745154
17834069 17 17677053421379907563
19837323 101 18343865515240870714
20653085 51 18060427906137760458
20828058 34 18187919621047540734
22802520 49 18201727270915773138
23557571 272 17628327657615663506
430814 3 18190467064597552856
5084963 1 18044910429615306691
535629 181 18270109253031427644

>  <PUBCHEM_SHAPE_MULTIPOLES>
235.22
4.09
1.91
1.55
3.66
0.06
-0.4
1.19
-1.16
-0.72
0.4
-0.26
-0.18
-0.42

>  <PUBCHEM_SHAPE_SELFOVERLAP>
438.961

>  <PUBCHEM_SHAPE_VOLUME>
145.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
