24690804
  -OEChem-05132415413D

 36 37  0     0  0  0  0  0  0999 V2000
   -1.0597   -2.1034   -0.7006 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7358   -1.5747    0.6727 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3491    0.8613   -0.3974 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3520    1.9173   -0.0560 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7353   -2.3233   -0.0525 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3910   -1.4598   -1.1309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4341   -0.6754    1.2190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6319   -0.0647    0.5675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5944   -1.5288    0.2804 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0874   -0.2630   -0.5338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5621    1.1894   -0.0391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8349   -0.7709    0.5730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6954    1.7373   -0.6402 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4183   -0.3670   -0.1623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9681   -0.2229   -0.0281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8982    1.0312   -0.6347 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0309    0.7552    0.3845 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9785    1.9315    0.1377 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3042    1.9304    0.5407 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4738   -2.6723    0.6774 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2676   -3.2003   -0.5125 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6348   -1.1093   -1.8447 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1057   -2.0610   -1.7056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8206    0.0847    1.7156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7584   -1.3381    2.0335 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0319   -1.0700    1.5031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9044   -1.7501    1.0394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6550    2.7134   -1.1169 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9763   -1.2888   -0.2866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9046   -0.7729   -0.0246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7805    1.4577   -1.1030 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0725    0.7140    0.6888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3256    2.8215   -0.5097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4870    1.5113    0.2702 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3677    2.8225    0.2390 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7610    2.8173    0.9649 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2  5  1  0  0  0  0
  2  9  1  0  0  0  0
  2 26  1  0  0  0  0
  3 10  1  0  0  0  0
  3 18  2  0  0  0  0
  4 11  1  0  0  0  0
  4 33  1  0  0  0  0
  4 34  1  0  0  0  0
  5  6  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6 10  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  2  0  0  0  0
 10 14  2  0  0  0  0
 11 13  2  0  0  0  0
 12 15  1  0  0  0  0
 12 27  1  0  0  0  0
 13 16  1  0  0  0  0
 13 28  1  0  0  0  0
 14 17  1  0  0  0  0
 14 29  1  0  0  0  0
 15 16  2  0  0  0  0
 15 30  1  0  0  0  0
 16 31  1  0  0  0  0
 17 19  2  0  0  0  0
 17 32  1  0  0  0  0
 18 19  1  0  0  0  0
 18 35  1  0  0  0  0
 19 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
24690804

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
63
221
169
135
247
70
168
79
103
139
195
160
244
199
116
242
174
182
73
144
120
196
198
209
86
231
155
89
141
179
214
197
151
229
158
81
34
216
7
154
38
115
205
93
76
59
152
207
111
101
39
192
54
97
138
125
252
78
132
219
241
53
239
98
175
5
37
153
19
67
47
58
9
167
213
60
171
74
128
41
52
87
30
113
133
136
119
8
71
131
224
220
200
64
72
210
100
109
65
202
251
172
173
6
46
217
181
25
232
77
22
246
147
189
48
145
42
56
114
20
90
230
236
187
140
156
75
130
95
223
91
45
215
228
85
143
28
218
204
82
4
129
193
194
203
55
27
177
146
2
137
21
124
211
11
191
35
178
245
15
250
208
29
233
104
164
226
170
36
121
18
23
99
10
206
24
166
107
112
165
237
248
32
110
163
234
80
184
159
96
17
122
12
14
183
50
68
180
150
62
240
84
222
127
212
69
117
102
225
118
92
238
106
185
31
108
201
61
249
105
186
188
227
123
149
83
3
162
88
243
235
94
66
176
142
157
148
126
43
33
57
13
190
161
49
51
134
44
40
26
16

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.57
10 0.17
11 0.1
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 0.16
19 -0.15
2 -0.73
26 0.37
27 0.15
28 0.15
29 0.15
3 -0.62
30 0.15
31 0.15
32 0.15
33 0.4
34 0.4
35 0.15
36 0.15
4 -0.9
5 0.3
6 0.14
7 0.2
8 -0.14
9 0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 donor
1 3 acceptor
1 4 cation
1 4 donor
6 3 10 14 17 18 19 rings
6 8 11 12 13 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
4

> <PUBCHEM_CONFORMER_ID>
0178C07400000001

> <PUBCHEM_MMFF94_ENERGY>
51.4851

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.521

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18335983077953537581
10646746 165 18334017189854514678
11128504 68 16056878043943299506
11370993 70 18410854373723033968
12077114 3 18261116304836929338
12403259 415 18409459093467405760
12553582 1 9006779731273652058
12596602 18 15719682060068451528
12670546 177 17989201555965536207
13402501 40 18409446998950822144
13533116 47 17458900440426326923
14123255 352 18409167748940841372
14123255 52 18410571799182272826
14251764 38 18335707126067912653
14790565 3 17618504282180471025
15196674 1 18409167696973920424
17802600 8 18409169896134163650
1813 80 13973957693109691531
212916 134 16805041800811100339
21652331 79 18409449193472771475
23227448 37 18270398411762958567
23402539 116 18410848897481573726
23559900 14 18048026377266153139
328317 168 18412823603169229381
341906 21 17676211277135360646
351380 180 18408885135523354296
3524813 1 18409164402866185076
4028521 119 18410013238532076955
4325135 7 18130504223626121159
43658 37 18341609330307644298
5104073 3 18115594734357773209
6328613 192 18188501263453378876
67856867 119 18189325780260859379
69090 78 18343584066039219094
9709674 26 18410019822701188959
9981440 41 17894632530964596051

> <PUBCHEM_SHAPE_MULTIPOLES>
370.2
11.17
2.44
0.93
0.36
0.13
0.01
-4.71
-0.4
-0.93
-0.14
0.08
0.15
1.12

> <PUBCHEM_SHAPE_SELFOVERLAP>
779.283

> <PUBCHEM_SHAPE_VOLUME>
206

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$