66879395
  -OEChem-04232417083D

 33 34  0     0  0  0  0  0  0999 V2000
   -1.5935   -2.4445    0.7545 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0703   -0.2989    0.1191 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8410   -0.5055   -0.6928 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0311   -2.5529    0.1650 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1701    3.4266   -0.2031 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3404    1.0058   -0.5198 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4945   -1.2248   -1.2451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8789   -0.9339   -0.0086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9176    2.1312    0.4156 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1620   -1.4507   -0.5595 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3902   -0.2723   -0.5274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1824   -0.8617    0.9127 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1676    1.1014   -0.6228 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4507   -0.7555    0.2389 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0055    1.9920    0.0484 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2887    0.1350    0.9101 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0661    1.5088    0.8148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4053    1.0910   -0.7712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7999    1.0737   -1.4730 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9988   -2.1898   -1.3881 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3043   -0.8498   -2.2597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8525    2.0489    0.6603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4722    2.0703    1.3585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0446   -0.1857    0.9293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8794   -1.0134    1.9544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5217   -1.8104    0.4833 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3461    1.4916   -1.2179 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6348   -1.8232    0.3239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6302    3.5073   -1.0639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8366    4.1665    0.4134 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8324    3.0616   -0.0259 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1142   -0.2411    1.5073 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7186    2.2021    1.3375 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  8  1  0  0  0  0
  2  6  1  0  0  0  0
  2  8  1  0  0  0  0
  2 12  1  0  0  0  0
  3  8  2  0  0  0  0
  3 10  1  0  0  0  0
  4 10  2  0  0  0  0
  5  9  1  0  0  0  0
  5 29  1  0  0  0  0
  5 30  1  0  0  0  0
  6  9  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 13 15  1  0  0  0  0
 13 27  1  0  0  0  0
 14 16  2  0  0  0  0
 14 28  1  0  0  0  0
 15 17  2  0  0  0  0
 15 31  1  0  0  0  0
 16 17  1  0  0  0  0
 16 32  1  0  0  0  0
 17 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
66879395

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
97
191
211
257
210
11
281
93
194
92
268
258
71
279
236
240
250
269
197
203
22
214
254
219
126
272
212
103
48
81
221
76
247
262
163
252
201
274
206
34
161
238
146
246
237
141
216
49
264
72
202
104
5
199
119
157
213
241
79
263
230
128
6
190
64
94
196
115
266
195
184
47
188
144
133
21
204
108
29
170
150
205
158
193
138
169
121
95
109
85
100
249
231
177
270
208
32
63
143
218
123
209
273
276
261
129
256
101
207
282
125
43
116
99
259
67
224
189
86
24
25
200
228
243
7
105
142
245
102
10
26
154
120
232
124
114
253
37
160
235
251
35
4
112
122
46
106
16
110
113
220
78
111
73
178
52
23
277
265
30
9
225
127
33
91
175
186
68
39
167
227
82
271
260
36
19
132
77
222
223
255
162
2
96
185
183
267
187
17
192
229
135
38
90
18
164
234
137
84
153
139
107
89
13
181
65
62
226
40
244
45
136
53
215
70
74
242
69
145
44
278
50
57
14
233
140
41
8
134
179
117
147
198
180
248
275
182
130
87
176
152
3
155
55
83
54
165
66
172
28
118
159
98
166
51
131
173
75
58
88
149
148
217
59
280
56
42
20
156
27
60
174
168
12
15
171
80
151
31
239
61

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 0.18
10 0.34
11 -0.14
12 0.37
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
2 -0.82
27 0.15
28 0.15
29 0.36
3 -0.57
30 0.36
31 0.15
32 0.15
33 0.15
4 -0.51
5 -0.99
6 0.37
7 0.32
8 0.46
9 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 5 cation
1 5 donor
3 2 3 8 cation
3 3 4 10 cation
5 1 3 4 8 10 rings
6 11 13 14 15 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
1

> <PUBCHEM_CONFORMER_ID>
03FC7FA300000001

> <PUBCHEM_MMFF94_ENERGY>
33.7575

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.686

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18413112753247346751
10646746 165 18410858715877039012
10759866 29 18189341324259095684
11370993 70 18339355262815043397
11615756 56 18412547625861583309
11715629 250 18202006512351260647
12077114 3 18412542149936406490
122479 349 18413106182116305790
12251169 10 18188207718816615430
12403260 363 18410003338827853023
12596602 18 17168421683275755776
12670546 177 11312052167009438994
12892183 10 18259980505025363746
13965767 371 17607242056841863341
14178342 30 17969233252521352743
14251732 17 18269547244140093664
14251764 38 18411978031552135205
14466204 15 18194113028518675714
18186145 218 17988094313090698078
20510252 161 18411986883842982259
20871999 31 11095880458726909185
21065199 12 18335982090327441610
21279426 13 18125729994009570046
21427221 339 17969483932297806130
21524375 3 18272369793140905695
21652331 79 18340207496058646329
21713013 43 9943535123819219248
22182937 141 18198071287601243241
22749437 52 18341332201780360585
23402539 116 18338507655783533447
23503958 25 18338255789852087477
351380 180 18411695500139375175
6328613 192 18408045096593874652
6333272 397 18409732880373762627
7097593 13 18114167671249533234

> <PUBCHEM_SHAPE_MULTIPOLES>
333.78
8.47
3.07
1
1.39
1.46
-0.01
3.95
2.39
-2.44
0.19
0.25
-0.17
0.79

> <PUBCHEM_SHAPE_SELFOVERLAP>
679.404

> <PUBCHEM_SHAPE_VOLUME>
196.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$