15273629
 OpenBabel05082101323D

 26 25  0  0  1  0  0  0  0  0999 V2000
   -1.9824   -1.2318    0.8015 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1720   -0.2610    0.2798 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7290   -1.5184   -0.4114 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7088    1.0425   -0.3392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3608   -0.2998    0.2911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0678    0.8899   -0.3405 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2472   -1.5739   -0.5238 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2099    1.1179   -0.2876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5796    0.7526   -0.3130 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9237    1.0820    0.8432 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4623   -0.2869    1.3391 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3897   -2.4032    0.1428 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2954   -1.6127   -1.4153 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4161    1.1149   -1.3935 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3146    1.9288    0.1701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8076    1.7984    0.2097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7581    0.9797   -1.3855 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6515   -0.9719   -1.3389 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7503   -1.4140    0.4316 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5134   -2.6017   -0.8077 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7331    1.2866   -1.2260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9031   -0.1423   -0.8551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0509    1.6235   -0.7791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9493    0.6733    0.7148 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0036    1.1790    0.8119 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4537    0.9662    1.8131 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2 11  1  1  0  0  0
  3  7  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4  8  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  6  1  0  0  0  0
  6  9  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 10  2  0  0  0  0
  8 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
15273629

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.57
10 -0.3
2 0.06
21 0.15
25 0.15
26 0.15
4 0.14
5 0.45
6 0.06
8 -0.29

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 10 hydrophobe
1 7 hydrophobe
1 9 hydrophobe
4 2 3 4 8 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <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>
3

>  <PUBCHEM_CONFORMER_ID>
00E90E9D000000B2

>  <PUBCHEM_MMFF94_ENERGY>
23.7727

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.506

>  <PUBCHEM_SHAPE_FINGERPRINT>
12932741 1 18335432239686552239
12932764 1 17988651838426233637
13380535 76 18336258016016280611
14325111 11 18338515347589691440
14390081 3 18413950594193236289
14897335 6 18412818101616810061
15219456 202 18409454686852124083
15310529 11 17846491518101350493
15775835 57 17917987312720212172
161256 15 18264486178995337596
16945 1 18120942960093188878
18186145 218 18263361383253844565
19973954 147 18335991912553487981
20201158 50 18338519616692290214
20645464 45 18186798076137354961
20711985 344 16760033034472251302
21040471 1 18268434714413637516
21947302 44 18409449154733695828
230 275 18114179705225559469
23235685 24 18408595980981951861
23402539 116 18116134753391441535
23402655 69 18341885248182555117
23552423 10 18186811287209006398
2748010 2 18337685173245081151
3248919 1 18187363267937169213
5084963 1 18055371363857109464

>  <PUBCHEM_SHAPE_MULTIPOLES>
199.93
4.86
1.73
0.83
2.32
0.43
0.06
-1.43
0.05
-0.94
-0.1
-0.11
0.01
0.68

>  <PUBCHEM_SHAPE_SELFOVERLAP>
370.495

>  <PUBCHEM_SHAPE_VOLUME>
125.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
