15031854
 OpenBabel05082101323D

 26 25  0  0  0  0  0  0  0  0999 V2000
    0.9229   -1.8226    0.2518 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3125    1.5839    0.4063 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8035   -0.1851   -0.1212 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0326   -1.3053   -0.7287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7889    0.3717   -1.1098 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8043   -0.8191    0.7366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4613    1.0040    0.6479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9725    0.9012   -0.7664 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6298   -0.2639   -0.4156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2461   -0.2336    1.0541 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5701    0.7687    0.0449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2777   -0.5522    0.7946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1744    0.6645    0.1619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6337   -2.1341   -0.9990 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5381   -1.0348   -1.6602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5125    0.3689   -2.1612 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2924   -0.0538    1.3281 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4767   -1.3177    1.4461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6382    1.1757    1.3502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1075    1.8865    0.7270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6245    1.2794   -1.5494 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0097    0.2148   -1.1784 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1672   -1.0763   -0.9183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6175   -0.1238    2.0781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6279   -1.1363    1.0159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1101   -0.3862    0.3983 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  6  1  0  0  0  0
  2 11  3  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  8  2  0  0  0  0
  5 16  1  0  0  0  0
  6  9  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
  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
  9 11  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 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>
15031854

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.56
11 0.36
16 0.15
2 -0.56
21 0.15
3 0.14
4 0.28
5 -0.29
6 0.28
7 0.14
8 -0.29
9 0.2

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 10 hydrophobe
1 2 acceptor

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <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>
00E55E2E00000098

>  <PUBCHEM_MMFF94_ENERGY>
16.3323

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10149128 111 18202563964530310408
10751810 167 14620795998399611693
10857977 72 16878232956903556999
11132069 177 17967537886874090207
11137873 295 10159696919454340293
12346645 44 18343301452980441023
13237642 15 18113908173393382657
13549 16 12031791348811393131
13571099 22 9439396926107010655
15501527 16 18338796836147831168
15775835 57 18413384350073628660
170605 34 18411418384575783358
177051 138 11674876680427775428
17834072 14 9079115527391491734
17834072 8 10880002328581110051
18186145 218 18272651234121459252
20211469 26 12324236169990777868
20621476 91 17096939185706798881
20653085 51 14692277457362112219
20711985 327 13334741214812199254
20742870 56 11527946729414944726
20828058 19 10953456332050229118
20871999 31 15769483343794333741
21501925 9 16660373575613698023
22959321 60 18186519878247298797
23500284 214 18411136982797951248
23532345 42 17168152238518024855
23557571 272 17168994378805059199
449060 50 18341056237836865235
93112 12 12895059717910347593
9882013 296 17967537886884496937

>  <PUBCHEM_SHAPE_MULTIPOLES>
215.52
8.26
1.49
1.06
0.63
0.16
0.04
-3.98
-2.27
0.92
-0.08
-0.72
0
0.33

>  <PUBCHEM_SHAPE_SELFOVERLAP>
395.559

>  <PUBCHEM_SHAPE_VOLUME>
134.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
