20977
  -OEChem-04242421403D

 32 31  0     0  0  0  0  0  0999 V2000
   -0.7338    0.8070    0.3865 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7348   -0.1428    0.7542 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6904    1.8689   -0.4953 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6586   -2.2731    0.5358 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5013   -1.4483   -1.2519 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1903    0.3714   -0.2908 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6322    0.1734    0.1811 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5529    1.6680    0.2216 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1876   -1.1723   -0.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0958    1.8710   -0.1807 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6077   -1.3926    0.2086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0079    0.8844    0.1859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9398   -1.2151    0.0328 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1618    0.3667   -1.3875 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5891   -0.4828    0.0438 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2588    0.9886   -0.2000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6678    0.2224    1.2761 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1394    2.5191   -0.1457 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6233    1.6866    1.3167 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5511   -1.9866    0.0778 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1764   -1.2180   -1.3829 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0208    1.8716   -1.2748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2292    2.8497    0.1928 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6465   -1.3867    1.3026 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9853   -2.3591   -0.1395 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2786   -0.6116   -0.1635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2201    2.6525   -0.9338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7003    1.8323   -0.5832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8247   -3.1096   -0.0128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0455   -2.2454    1.4729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9541   -0.7652   -1.7641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7129   -2.3184   -1.7284 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 12  2  0  0  0  0
  2 12  1  0  0  0  0
  2 13  2  0  0  0  0
  3 12  1  0  0  0  0
  3 27  1  0  0  0  0
  3 28  1  0  0  0  0
  4 13  1  0  0  0  0
  4 29  1  0  0  0  0
  4 30  1  0  0  0  0
  5 13  1  0  0  0  0
  5 31  1  0  0  0  0
  5 32  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7  9  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 10  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 11  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
20977

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
17
178
31
225
111
109
195
299
292
159
173
224
182
213
318
153
302
148
198
265
12
241
172
218
74
240
260
145
179
149
202
301
196
142
223
231
2
208
316
186
267
161
220
24
45
236
128
144
167
280
90
55
217
6
33
199
162
244
312
64
214
215
104
94
84
187
8
290
262
232
184
39
228
242
189
296
230
70
234
185
160
291
216
294
15
27
118
28
188
237
4
249
275
131
92
181
36
164
212
193
226
203
209
86
222
158
51
3
297
67
69
307
248
107
21
180
139
89
271
295
125
5
80
97
48
143
151
246
320
46
278
50
300
32
147
85
135
192
283
13
95
155
73
26
121
101
251
102
166
314
23
59
227
256
156
169
277
100
18
221
34
261
56
43
76
115
119
62
263
78
30
152
63
219
282
7
190
20
201
253
305
16
54
268
165
108
25
99
19
77
14
317
53
252
250
61
137
285
258
183
133
163
264
38
211
239
68
132
276
129
233
319
98
288
88
110
174
308
205
75
79
170
140
114
255
175
93
91
103
47
9
269
10
81
257
96
35
235
273
259
286
191
130
127
141
29
154
310
177
122
123
176
66
105
124
11
304
238
42
22
315
206
309
279
303
272
40
83
200
106
293
229
313
150
197
270
194
243
157
254
52
82
210
311
146
71
245
287
266
58
281
134
306
44
171
298
113
116
126
72
284
168
204
138
60
136
289
274
41
207
117
57
87
49
112
120
37
65
247

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.7
10 0.25
12 0.71
13 0.55
2 -0.66
27 0.4
28 0.4
29 0.4
3 -0.85
30 0.4
31 0.4
32 0.4
4 -0.85
5 -0.85

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 11 hydrophobe
1 3 donor
1 4 donor
1 5 donor
4 1 2 3 12 cation
4 2 4 5 13 cation
4 6 7 8 9 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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>
5

> <PUBCHEM_CONFORMER_ID>
000051F100000001

> <PUBCHEM_MMFF94_ENERGY>
23.8507

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.622

> <PUBCHEM_SHAPE_FINGERPRINT>
11046707 91 18410856538676649536
12006461 19 18411983589444875536
12346645 44 9799691489393508348
12555020 224 18337099073961058797
12757275 245 18337111172667601376
14123260 362 8934999304392112630
14251710 61 18410295847575527562
14251731 5 18410858780480818530
17834072 33 18334864914052818212
18186145 218 14707220924211392836
18915474 69 18260274057761132622
19107657 46 18340770325995628542
20281475 54 18410581690776941568
20621476 51 17631719599400578342
20621476 91 18266999757788485514
22485316 2 18336826399499028712
23402539 116 18040715815110840402
23403322 49 18408041797293892266
23559900 14 18339634565171344264
27216 239 10807933786476365687
4416823 128 18410577318098826930
58051976 100 18261107452661600909
59345605 10 18410852158163598082

> <PUBCHEM_SHAPE_MULTIPOLES>
242.63
9.73
2.33
0.79
10.61
0.18
0.09
6.96
-0.45
-1.47
0.07
-0.35
0.15
0.17

> <PUBCHEM_SHAPE_SELFOVERLAP>
451.512

> <PUBCHEM_SHAPE_VOLUME>
147.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$