15993
  -OEChem-06042102343D

 46 48  0     1  0  0  0  0  0999 V2000
    2.5904   -1.3427   -1.5908 P   0  0  1  0  0  0  0  0  0  0  0  0
    3.7649    0.8157    0.0299 P   0  0  2  0  0  0  0  0  0  0  0  0
    1.8963    1.6222    2.1658 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8531   -1.6210    0.9950 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9167   -4.4888    1.4135 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5492   -1.7943   -0.4374 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7666   -0.5713   -0.7964 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2993   -2.7212   -2.0542 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9838   -0.5506   -2.7125 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5689    0.6135    1.0971 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1586    1.8887   -1.0162 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0828    1.2012    0.6345 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1885    2.7311    1.2269 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6512    0.7767    2.7543 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8440    2.1676    3.1932 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7714   -0.3032    0.5358 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1018    1.4866    0.4225 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9930    0.4103   -0.9582 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4292    2.6350   -1.8620 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3861    3.8907   -1.2959 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5916   -3.7555    0.2346 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3670   -2.8851    0.4960 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2899   -1.6214    0.9320 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6866   -2.7440   -0.0160 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4411   -2.6148   -0.7657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1583    0.5759   -0.3144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9360    0.2918    0.9506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9978    1.6769   -0.3702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5964    2.7337   -1.1812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7106    1.4962   -1.7104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4646   -4.4738   -0.5794 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2828   -3.3045    1.2726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6611   -1.8042    1.9477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6939   -3.1147    0.1968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6529   -2.4056   -1.0584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1573   -2.1000   -1.5232 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8086   -3.5545   -1.1899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8920   -3.8876    2.1765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6196   -0.1934    1.6338 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2182    1.4574   -2.2675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0724    4.6455   -1.8908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2569    3.9672   -0.7881 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8325   -3.3053   -2.6891 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7399    2.2457   -1.7209 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7780    3.5170    1.6464 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1225    1.1569    3.4877 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  1  9  2  0  0  0  0
  2  7  1  0  0  0  0
  2 10  1  0  0  0  0
  2 11  1  0  0  0  0
  2 12  2  0  0  0  0
  3 10  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  2  0  0  0  0
  4 22  1  0  0  0  0
  4 23  1  0  0  0  0
  5 21  1  0  0  0  0
  5 38  1  0  0  0  0
  6 25  1  0  0  0  0
  8 43  1  0  0  0  0
 11 44  1  0  0  0  0
 13 45  1  0  0  0  0
 14 46  1  0  0  0  0
 16 23  1  0  0  0  0
 16 26  1  0  0  0  0
 16 27  1  0  0  0  0
 17 27  2  0  0  0  0
 17 28  1  0  0  0  0
 18 26  2  0  0  0  0
 18 30  1  0  0  0  0
 19 29  1  0  0  0  0
 19 30  2  0  0  0  0
 20 29  1  0  0  0  0
 20 41  1  0  0  0  0
 20 42  1  0  0  0  0
 21 22  1  0  0  0  0
 21 24  1  0  0  0  0
 21 31  1  0  0  0  0
 22 25  1  0  0  0  0
 22 32  1  0  0  0  0
 23 24  1  0  0  0  0
 23 33  1  0  0  0  0
 24 34  1  0  0  0  0
 24 35  1  0  0  0  0
 25 36  1  0  0  0  0
 25 37  1  0  0  0  0
 26 28  1  0  0  0  0
 27 39  1  0  0  0  0
 28 29  2  0  0  0  0
 30 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
15993

> <PUBCHEM_CONFORMER_RMSD>
1.2

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
130
288
68
189
331
231
150
221
241
255
44
78
328
119
120
132
177
260
64
343
303
316
157
302
30
172
39
309
293
212
22
306
313
136
16
45
310
5
46
89
141
203
179
276
311
159
106
182
164
69
181
134
161
232
147
277
204
112
192
198
137
57
228
206
315
114
259
236
230
178
92
11
54
8
247
71
244
14
256
297
237
305
197
229
84
209
27
108
76
258
113
323
154
317
145
126
82
325
167
254
307
304
135
88
25
155
77
33
61
222
166
36
91
125
214
227
43
294
210
127
17
21
338
9
131
312
28
281
129
96
151
83
139
252
219
224
296
48
24
144
233
250
118
67
314
143
243
267
121
218
200
98
146
173
174
326
31
97
175
295
148
217
32
269
3
320
156
176
41
149
140
79
56
194
153
263
246
226
290
344
162
19
301
327
223
275
62
6
279
66
117
215
105
196
34
18
63
216
213
87
171
165
40
180
169
225
324
298
115
265
284
332
185
253
123
20
7
272
26
282
300
299
47
52
93
124
50
51
335
158
336
208
116
238
308
111
291
340
94
285
286
42
163
322
4
321
72
101
292
270
37
55
330
202
103
133
142
15
186
104
65
99
278
86
74
58
60
248
329
187
168
12
257
280
242
319
239
268
211
266
207
342
245
73
334
2
205
95
81
80
107
199
100
337
49
318
152
195
160
13
184
261
345
183
90
110
75
274
191
234
128
264
53
339
29
251
235
240
23
271
283
85
122
273
201
262
59
138
102
35
193
190
170
109
249
10
38
287
70
289
188
333
341
220

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
38
1 1.51
10 -0.54
11 -0.77
12 -0.7
13 -0.77
14 -0.77
15 -0.7
16 0.05
17 -0.57
18 -0.57
19 -0.62
2 1.51
20 -0.9
21 0.28
22 0.28
23 0.54
25 0.28
26 0.11
27 0.04
28 0.23
29 0.41
3 1.51
30 0.47
38 0.4
39 0.15
4 -0.56
40 0.15
41 0.4
42 0.4
43 0.5
44 0.5
45 0.5
46 0.5
5 -0.68
6 -0.55
7 -0.54
8 -0.77
9 -0.7

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

> <PUBCHEM_PHARMACOPHORE_FEATURES>
19
1 11 acceptor
1 12 acceptor
1 13 acceptor
1 14 acceptor
1 15 acceptor
1 20 cation
1 20 donor
1 4 acceptor
1 5 acceptor
1 5 donor
1 8 acceptor
1 9 acceptor
3 16 17 27 cation
3 16 18 26 cation
3 18 19 30 cation
4 3 13 14 15 anion
5 16 17 26 27 28 rings
5 4 21 22 23 24 rings
6 18 19 26 28 29 30 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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>
3

> <PUBCHEM_CONFORMER_ID>
00003E7900000001

> <PUBCHEM_MMFF94_ENERGY>
-13.4925

> <PUBCHEM_FEATURE_SELFOVERLAP>
97.091

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 18412271605641226913
10366900 7 18202001074664421956
11370993 70 18263082123863054429
12633257 1 18411979195577397928
13402501 40 18343305885444686904
14251757 17 18267313032085688108
144659 39 18265871671606269120
15840311 113 12902383466991833389
19930381 70 17416977118868758175
23536364 44 17333111731968923678
238 59 17631712937863492716
3187 122 17976250567257691883
35225 105 17389623567165996492
3524813 1 18265347113574163503
484985 159 16526307936626836178
495365 180 17904741307679026005
508706 21 18411419548606989806

> <PUBCHEM_SHAPE_MULTIPOLES>
533.6
7.25
4.98
2.4
3.67
2.68
-0.71
-3.17
-0.13
-3.43
0.16
1.96
-1.13
3.61

> <PUBCHEM_SHAPE_SELFOVERLAP>
1085.783

> <PUBCHEM_SHAPE_VOLUME>
311.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
