70765505
  -OEChem-04232408023D

 55 58  0     1  0  0  0  0  0999 V2000
    4.9211   -2.7950   -0.0518 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3988    1.0572    2.3162 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2442    1.8155    0.1048 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5784   -0.3196    0.3624 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0614   -0.5326    0.9740 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0370    2.5094    0.3371 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0483    3.9057   -0.2989 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2126    1.6466   -0.1297 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6001    3.8912   -1.7563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7592    1.8236   -1.2750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7635    3.2235   -1.8798 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4416    0.4773    0.8189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8095    1.0810    1.1567 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1729   -1.0679    1.4788 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1720   -1.2451   -0.7043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9873    0.2516    0.8729 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3487   -1.9003    0.9758 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3710   -2.0745   -1.1553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0989   -0.8311   -0.0439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2100    0.4109    1.4833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4098   -1.3051    0.0393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2075   -1.4552   -0.9391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8759   -2.3764   -0.7312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4441   -0.6828    1.3734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6597   -2.5279   -1.7162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9737   -2.9797   -1.6122 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1508    2.6690    1.4173 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0420    4.3608   -0.2168 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3623    4.5520    0.2650 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1243    2.2586   -0.1500 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0476    1.3023   -1.1554 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3343    3.3586   -2.3719 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5460    4.9171   -2.1373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7825    1.4472   -1.3205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1281    1.1582   -1.8730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5123    3.8383   -1.3645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0595    3.1720   -2.9334 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6542    0.8955    1.8118 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5530   -0.1529    0.9262 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5351   -0.3798    2.2512 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4236   -1.7287    1.9340 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3846   -1.9204   -0.3440 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7821   -0.7073   -1.5742 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1599   -1.2672    0.5960 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7551   -2.5036    1.7940 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0565   -2.8065   -1.9061 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1490   -1.4481   -1.6084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5403    1.1162    2.2347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1757   -1.1277   -1.0251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8975   -2.7332   -0.6549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0749   -0.5389    0.4925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5768   -1.6862    1.7861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6913    0.0647    2.1315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9756   -3.0151   -2.4059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3035   -3.8150   -2.2247 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 18  1  0  0  0  0
  2 13  2  0  0  0  0
  3  6  1  0  0  0  0
  3 10  1  0  0  0  0
  3 13  1  0  0  0  0
  4 12  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  5 24  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 27  1  0  0  0  0
  7  9  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8 12  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 11  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 11  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 15 18  1  0  0  0  0
 15 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 19  1  0  0  0  0
 16 20  2  0  0  0  0
 17 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 18 47  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  2  0  0  0  0
 20 48  1  0  0  0  0
 21 23  2  0  0  0  0
 22 25  1  0  0  0  0
 22 49  1  0  0  0  0
 23 26  1  0  0  0  0
 23 50  1  0  0  0  0
 24 51  1  0  0  0  0
 24 52  1  0  0  0  0
 24 53  1  0  0  0  0
 25 26  2  0  0  0  0
 25 54  1  0  0  0  0
 26 55  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70765505

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.56
10 0.3
12 0.27
13 0.72
14 0.27
15 0.27
16 -0.09
17 0.28
18 0.28
2 -0.57
20 -0.3
21 -0.15
22 -0.15
23 -0.15
24 0.26
25 -0.15
26 -0.15
3 -0.66
4 -0.81
48 0.15
49 0.15
5 0.05
50 0.15
54 0.15
55 0.15
6 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 acceptor
1 4 cation
1 5 cation
5 5 16 19 20 21 rings
6 1 4 14 15 17 18 rings
6 19 21 22 23 25 26 rings
6 3 6 7 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0437CBC100000001

> <PUBCHEM_MMFF94_ENERGY>
50.2226

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.689

> <PUBCHEM_SHAPE_FINGERPRINT>
10483366 6 17977916048596180717
11069576 57 17696454553250160326
11578080 2 18055605517011747905
12403259 327 16702303472549652938
12422481 6 18124338033594765713
12553582 1 18408039619909185286
12633257 1 17703793613108676794
12788726 201 17752191795490983241
13004483 165 18411138004805307144
13690498 29 18191595155866345982
13692114 37 18123744254467209705
13899415 180 18114731707586924808
13911987 19 16881921977819575212
13931106 250 18122332485562184436
14114206 34 17386279892329478320
14674994 50 17630293451103529038
14863182 85 17334759272590433002
16110190 28 18202283606867816290
17492 89 18197499743123201055
17818456 19 18130240315071030041
1813 80 18334858337508282962
19319366 153 16901011882493163102
20600515 1 18131641057865207814
20775530 9 18272078452935760486
21344244 181 17979608179516527205
22907989 373 18046073653336760308
23559900 14 17058399035110135853
23598288 3 17682379374227220026
3380486 77 17631753650354663369
340366 18 18410857672664190261
4409770 3 18048870793526527708
5080951 261 18048294679793730392
56633871 153 18201441328878481263
59025328 239 17978195543181543477
7064713 232 17632585920005120579
7097593 13 18200031888093656541

> <PUBCHEM_SHAPE_MULTIPOLES>
508.39
9.43
4.66
1.89
3.95
3.37
-0.03
-10.88
2.99
2.16
-3.02
-0.74
0.25
-1.25

> <PUBCHEM_SHAPE_SELFOVERLAP>
1080.881

> <PUBCHEM_SHAPE_VOLUME>
283.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$