70628062
  -OEChem-05122421513D

 63 63  0     1  0  0  0  0  0999 V2000
   -4.3475   -0.7797   -1.7956 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6236   -3.2443    0.6131 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7122   -3.7908    1.3399 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9129   -0.1885   -1.1256 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9530    2.7824    2.6324 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0489    1.7583    2.3311 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4827   -0.0121   -0.4027 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1047   -1.4513   -0.0108 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0000   -0.1087   -0.5897 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2640   -1.8985    0.8999 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4497   -0.9705    0.5896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7362    0.4981   -1.6298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7776   -1.5640    0.6629 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2294   -2.3235    0.2065 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5658   -2.4386    0.8938 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7910   -2.0476    0.0045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0836    1.8802   -2.1077 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7565   -0.5494   -0.3811 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8478   -2.8834   -1.2914 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0867   -2.3281    0.8012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5461    3.0396   -1.6985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4701    3.1354   -0.6565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8760    3.9562    0.5754 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9084    1.1930   -1.4582 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2250    4.0751    1.6335 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1598    1.5143   -2.2472 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6620    2.7465    2.2108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2794    0.6601    0.4441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1045   -2.0814   -0.9123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4837    0.8732   -0.5887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0080   -1.8414    1.9645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3739   -1.5198    0.3829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6175   -0.3203    1.4568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9032   -0.1843   -2.4746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6558    0.4323   -1.4551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6314   -0.9836    1.5707 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0756   -2.9168   -0.6910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3179   -0.8284   -1.8339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3687   -3.4775    1.1929 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5808   -1.8124    1.7954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8688    1.9331   -2.8596 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8655   -0.3319   -0.9824 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7083    0.0629    0.5286 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8019   -3.9567   -1.0762 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7785   -2.7059   -1.8427 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0225   -2.6403   -1.9688 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9820   -2.0566    0.2308 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1843   -3.3889    1.0567 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1030   -1.7549    1.7351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9024    3.9674   -2.1381 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9736   -3.9856    1.9421 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4001    3.6137   -1.1243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1270    2.1495   -0.3336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1673    4.9660    0.2604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7645    3.5003    1.0313 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0226    1.4269   -2.0596 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8852    1.7950   -0.5428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1210    4.7005    2.4634 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0961    4.5628    1.1804 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0552    1.2750   -1.6641 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2048    0.9121   -3.1607 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1889    2.5728   -2.5204 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2341    1.9267    3.0212 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 38  1  0  0  0  0
  2 10  1  0  0  0  0
  2 39  1  0  0  0  0
  3 15  1  0  0  0  0
  3 51  1  0  0  0  0
  4 18  1  0  0  0  0
  4 24  1  0  0  0  0
  5 27  1  0  0  0  0
  5 63  1  0  0  0  0
  6 27  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  0  0  0  0
  7 28  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  1  0  0  0  0
  8 29  1  0  0  0  0
  9 11  1  0  0  0  0
  9 30  1  0  0  0  0
 10 11  1  0  0  0  0
 10 31  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 17  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 14  2  0  0  0  0
 13 36  1  0  0  0  0
 14 15  1  0  0  0  0
 14 37  1  0  0  0  0
 15 16  1  0  0  0  0
 15 40  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 16 20  1  0  0  0  0
 17 21  2  0  0  0  0
 17 41  1  0  0  0  0
 18 42  1  0  0  0  0
 18 43  1  0  0  0  0
 19 44  1  0  0  0  0
 19 45  1  0  0  0  0
 19 46  1  0  0  0  0
 20 47  1  0  0  0  0
 20 48  1  0  0  0  0
 20 49  1  0  0  0  0
 21 22  1  0  0  0  0
 21 50  1  0  0  0  0
 22 23  1  0  0  0  0
 22 52  1  0  0  0  0
 22 53  1  0  0  0  0
 23 25  1  0  0  0  0
 23 54  1  0  0  0  0
 23 55  1  0  0  0  0
 24 26  1  0  0  0  0
 24 56  1  0  0  0  0
 24 57  1  0  0  0  0
 25 27  1  0  0  0  0
 25 58  1  0  0  0  0
 25 59  1  0  0  0  0
 26 60  1  0  0  0  0
 26 61  1  0  0  0  0
 26 62  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70628062

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.68
10 0.28
12 0.14
13 -0.29
14 -0.29
15 0.42
17 -0.29
18 0.28
2 -0.68
21 -0.29
22 0.14
24 0.28
25 0.06
27 0.66
3 -0.68
36 0.15
37 0.15
38 0.4
39 0.4
4 -0.56
41 0.15
5 -0.65
50 0.15
51 0.4
6 -0.57
63 0.5
8 0.14
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
13

> <PUBCHEM_PHARMACOPHORE_FEATURES>
13
1 1 acceptor
1 1 donor
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 4 acceptor
1 5 acceptor
1 6 acceptor
3 16 19 20 hydrophobe
3 5 6 27 anion
4 21 22 23 25 hydrophobe
5 7 8 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0435B2DE00000001

> <PUBCHEM_MMFF94_ENERGY>
52.0814

> <PUBCHEM_FEATURE_SELFOVERLAP>
66.032

> <PUBCHEM_SHAPE_FINGERPRINT>
12522641 24 17912664681069992259
12539773 59 17263534648826510228
12788726 201 18056486053820798849
13402501 40 18193841681033105612
13947920 24 18117856606013023548
14932702 115 18409168770668856828
19319366 153 16828385257429651681
19930381 70 18042131023270917647
23559900 14 17896592895245591218
35225 105 17478651959822683420
469060 322 17825409387302448993
50150288 127 17557172547923566432
5283178 26 17764572605858359544
6287921 2 17691969679922708187

> <PUBCHEM_SHAPE_MULTIPOLES>
520.43
8.2
5.77
2.35
3.36
2.98
0.41
-4.09
-4.03
0.49
2.53
0.76
2.37
-0.04

> <PUBCHEM_SHAPE_SELFOVERLAP>
1022.775

> <PUBCHEM_SHAPE_VOLUME>
312.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$