87506921
  -OEChem-10101916053D

 37 39  0     1  0  0  0  0  0999 V2000
   -3.8972    1.5103    1.7505 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1395    0.3060    2.0997 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.7919    1.1615   -0.4711 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6760   -1.0008   -2.1686 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6645   -1.3684   -1.2812 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3340   -2.7784    0.3902 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9824    2.7797   -0.4097 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2818    0.6906   -1.7505 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2547    0.5987    0.7813 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8586    0.1361   -0.2698 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4463    2.1432   -2.0850 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5548   -0.1863   -0.2511 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6330   -1.9738    0.5601 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8853   -1.1695   -1.0998 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3191   -2.2604   -0.5985 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3722    1.4675    0.0166 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4823    1.1485   -1.0165 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6342   -0.1133   -1.3490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8784   -0.4654    0.4520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5145   -0.0042    1.6722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2236    1.1473    2.3813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3834   -0.5669    2.4994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2763   -1.6783   -0.1212 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7922   -0.6852    0.7564 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0067    1.1615   -0.4878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6624    2.2559   -0.2647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4818    0.9188   -0.6354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3530    0.9143    3.4432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6157    2.0556    2.3093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9571    1.8618   -2.9209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8294    3.0476   -1.8128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2624   -1.6457    2.3710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5853   -0.4329    3.5679 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6524    1.8295    0.2975 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6513    1.4914   -1.4667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2442   -2.1509   -1.6977 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7514    3.2021    0.4509 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 21  1  0  0  0  0
  2 22  1  0  0  0  0
  2 24  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  3  9  2  0  0  0  0
  3 25  1  0  0  0  0
  4 18  2  0  0  0  0
  5 23  1  0  0  0  0
  5 36  1  0  0  0  0
  6 23  2  0  0  0  0
  7 37  1  0  0  0  0
 10 16  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
 11 17  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 14  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 13 15  1  0  0  0  0
 13 24  2  0  0  0  0
 14 15  2  0  0  0  0
 16 17  1  0  0  0  0
 16 26  1  0  0  0  0
 17 18  1  0  0  0  0
 17 27  1  0  0  0  0
 19 20  2  0  0  0  0
 19 23  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 28  1  0  0  0  0
 21 29  1  0  0  0  0
 22 32  1  0  0  0  0
 22 33  1  0  0  0  0
 25 34  1  0  0  0  0
 25 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
87506921

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
189
210
161
139
30
162
250
172
239
176
65
63
153
163
133
83
17
246
227
103
8
44
25
212
205
222
178
2
220
228
215
86
266
95
248
237
19
218
181
76
240
182
3
73
113
52
241
111
145
211
200
198
204
203
90
157
10
146
226
46
99
143
224
28
140
55
42
171
259
255
107
124
142
217
24
15
258
231
11
229
155
39
137
249
4
18
216
173
199
130
197
67
57
247
221
61
243
80
168
166
167
77
71
70
43
79
27
256
158
89
174
84
177
187
102
245
58
60
223
13
120
196
262
38
53
257
151
66
164
51
188
123
148
209
97
225
64
208
74
175
87
254
235
213
104
165
185
100
29
98
114
45
122
62
263
56
59
119
190
81
154
160
9
117
85
214
125
36
105
147
191
7
261
159
232
78
118
126
134
180
201
33
264
92
48
260
135
150
108
129
144
110
94
32
127
115
82
72
183
238
40
41
31
50
149
22
132
195
236
121
202
12
5
68
16
251
219
152
234
230
156
206
47
170
112
101
54
184
268
20
35
138
106
116
131
75
6
109
21
179
14
136
34
186
169
37
192
252
26
93
69
267
194
265
244
233
193
207
128
141
88
23
253
91
96
242
49

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.45
10 -0.39
11 -0.93
12 0.31
13 -0.34
14 -0.42
16 0.44
17 0.26
18 0.58
19 0.12
2 -0.29
20 -0.28
21 0.37
22 0.37
23 0.71
24 0.24
25 0.36
3 1.38
30 0.36
31 0.36
36 0.5
37 0.5
4 -0.57
5 -0.65
6 -0.57
7 -0.68
8 -0.65
9 -0.65

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
14
1 11 cation
1 11 donor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 8 acceptor
1 9 acceptor
3 12 13 24 cation
3 5 6 23 anion
4 10 16 17 18 rings
4 3 7 8 9 anion
5 12 13 14 15 24 rings
6 1 10 16 19 20 21 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
4

> <PUBCHEM_CONFORMER_ID>
05373FE900000001

> <PUBCHEM_MMFF94_ENERGY>
57.4477

> <PUBCHEM_FEATURE_SELFOVERLAP>
71.415

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18409446972922256909
11370993 144 15285628915960291792
11961588 58 18339348768665671141
12422481 6 13334723610126309816
12553582 1 16558749014224765363
12633257 1 13840272459428696645
12788726 201 15912496679806893699
13103583 49 8430325683087188804
13383661 66 12886302408533279948
13544653 18 10951758655953154771
14178342 30 14490485166194750529
14251757 5 15625675890304734329
14251764 30 15194992925566497533
15163728 17 18190736436915963021
15209289 33 10015587207403991900
15475509 35 10661238113910482365
16752209 62 16845287194620495551
17357779 13 16128651989582233898
20775438 99 15120083206381352293
20775530 9 12246521618799008349
20871999 31 16773801393715246672
21033648 29 17241340070516979293
21864079 5 18115019680854507053
22393880 68 16916787344995624288
22907989 373 17704080607265711593
23559900 14 15769768022953667704
2838139 119 18187071858712003500
3737641 26 9078580108701378744
474 4 18269841904645570323
484985 159 11815353576006172453
633830 44 18056492655491072403
7097593 13 11891318851269595256
90316 7 11602822406431586251
9709674 26 16128075828583723665

> <PUBCHEM_SHAPE_MULTIPOLES>
460.93
10.55
2.38
2.31
8.81
0.21
-0.6
0.87
-8.95
-1.37
0.67
-0.06
-0.06
-1.18

> <PUBCHEM_SHAPE_SELFOVERLAP>
940.608

> <PUBCHEM_SHAPE_VOLUME>
266.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$