70683258
  -OEChem-05062404363D

 73 76  0     1  0  0  0  0  0999 V2000
   -3.9204   -3.4020    0.5848 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4841    0.8722    0.1479 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4784    2.7940   -2.7287 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9917    1.7466   -2.3304 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5692   -1.9238    0.3108 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1957   -0.3915    1.5170 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8175   -4.4062    0.0428 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5359   -3.3553    0.1508 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0494    1.4835    0.4246 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7770   -2.7364    0.1198 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9413    0.6725   -2.2723 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7018   -1.8379   -2.4744 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4595    2.2303    0.2648 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7060    3.3406    1.0785 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8659   -0.0300    0.9271 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5260    1.8974    2.5346 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2631   -0.0737    2.1195 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9248   -3.5486    2.2931 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6136    1.6485   -1.9114 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8788    0.8638   -2.1957 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7766    1.9870   -0.4332 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0610    0.0711   -0.9077 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3482   -1.2742   -0.9287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6568    1.2928    0.8495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8463    3.4441    0.4281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5752    2.0014    1.3480 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4087    1.2682    2.0037 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5834    1.2056    3.2254 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6503    0.7639    2.2305 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8487   -0.6313    1.5819 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9014    1.8587    1.1894 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4399   -1.6258    2.1956 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9613   -2.7511    1.2891 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3375    2.3792   -0.6503 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5595    1.9962   -1.9032 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2738   -3.5726   -0.9224 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0208   -3.1997   -2.1942 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2953    0.2259   -3.4665 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4722   -1.2834   -3.5383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7335    1.0120   -2.0644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8191    0.2572   -3.1038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3629    2.8993   -0.2685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1164   -0.0731   -0.6500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7434   -1.9006   -1.7357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2719   -1.1473   -1.0785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4913    2.4949   -3.6538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7818    1.1983   -2.4749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2750    4.3631    0.0527 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5954    2.9037    2.4281 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0378    1.9154    3.9270 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1958    0.3780    3.8281 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5872    0.5225    2.7477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9305   -1.7060    1.6983 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1075    2.8181    1.6773 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0527    1.9622    0.5058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2869   -2.9292    2.8094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8442   -3.6296    2.7458 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8948   -1.6515    3.1433 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5149   -1.7248    2.3826 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0619   -3.7205    1.7871 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9144   -2.5836    1.0123 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4101    2.2834   -0.8502 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1396    3.4161   -0.3570 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4814    2.0170   -1.7154 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7991    2.6877   -2.7182 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4439   -4.6213   -0.6602 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2011   -3.3930   -1.0574 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1007   -3.2983   -2.0368 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7065   -3.8301   -3.0317 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7643    0.7131   -4.3270 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2295    0.4795   -3.4313 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1011   -1.6757   -4.4901 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5290   -1.5453   -3.4135 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  7  2  0  0  0  0
  1  8  2  0  0  0  0
  1 18  1  0  0  0  0
  2 21  1  0  0  0  0
  2 22  1  0  0  0  0
  3 19  1  0  0  0  0
  3 46  1  0  0  0  0
  4 20  1  0  0  0  0
  4 47  1  0  0  0  0
  5 23  1  0  0  0  0
  6 29  1  0  0  0  0
  6 32  1  0  0  0  0
  9 31  1  0  0  0  0
  9 34  1  0  0  0  0
 10 33  1  0  0  0  0
 10 36  1  0  0  0  0
 11 35  1  0  0  0  0
 11 38  1  0  0  0  0
 12 37  1  0  0  0  0
 12 39  1  0  0  0  0
 13 21  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
 14 25  2  0  0  0  0
 14 26  1  0  0  0  0
 15 24  2  0  0  0  0
 15 30  1  0  0  0  0
 16 27  1  0  0  0  0
 16 28  1  0  0  0  0
 16 49  1  0  0  0  0
 17 27  1  0  0  0  0
 17 30  2  0  0  0  0
 18 56  1  0  0  0  0
 18 57  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 40  1  0  0  0  0
 20 22  1  0  0  0  0
 20 41  1  0  0  0  0
 21 42  1  0  0  0  0
 22 23  1  0  0  0  0
 22 43  1  0  0  0  0
 23 44  1  0  0  0  0
 23 45  1  0  0  0  0
 24 26  1  0  0  0  0
 25 48  1  0  0  0  0
 26 27  2  0  0  0  0
 28 29  1  0  0  0  0
 28 50  1  0  0  0  0
 28 51  1  0  0  0  0
 29 31  1  0  0  0  0
 29 52  1  0  0  0  0
 30 53  1  0  0  0  0
 31 54  1  0  0  0  0
 31 55  1  0  0  0  0
 32 33  1  0  0  0  0
 32 58  1  0  0  0  0
 32 59  1  0  0  0  0
 33 60  1  0  0  0  0
 33 61  1  0  0  0  0
 34 35  1  0  0  0  0
 34 62  1  0  0  0  0
 34 63  1  0  0  0  0
 35 64  1  0  0  0  0
 35 65  1  0  0  0  0
 36 37  1  0  0  0  0
 36 66  1  0  0  0  0
 36 67  1  0  0  0  0
 37 68  1  0  0  0  0
 37 69  1  0  0  0  0
 38 39  1  0  0  0  0
 38 70  1  0  0  0  0
 38 71  1  0  0  0  0
 39 72  1  0  0  0  0
 39 73  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70683258

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
46
1 1.62
10 -0.56
11 -0.56
12 -0.56
13 0.05
14 -0.57
15 -0.57
16 -0.87
17 -0.62
18 -0.98
19 0.28
2 -0.56
20 0.28
21 0.54
22 0.28
23 0.28
24 0.11
25 0.04
26 0.23
27 0.41
28 0.37
29 0.28
3 -0.68
30 0.47
31 0.28
32 0.28
33 0.28
34 0.28
35 0.28
36 0.28
37 0.28
38 0.28
39 0.28
4 -0.68
46 0.4
47 0.4
48 0.15
49 0.4
5 -0.46
53 0.15
56 0.42
57 0.42
6 -0.56
7 -0.65
8 -0.65
9 -0.56

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11

> <PUBCHEM_PHARMACOPHORE_FEATURES>
21
1 10 acceptor
1 11 acceptor
1 12 acceptor
1 16 cation
1 16 donor
1 18 donor
1 2 acceptor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 6 acceptor
1 7 acceptor
1 8 acceptor
1 9 acceptor
3 13 14 25 cation
3 13 15 24 cation
3 15 17 30 cation
5 13 14 24 25 26 rings
5 2 19 20 21 22 rings
6 15 17 24 26 27 30 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
39

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <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>
3

> <PUBCHEM_CONFORMER_ID>
04368A7A00000008

> <PUBCHEM_MMFF94_ENERGY>
93.1236

> <PUBCHEM_FEATURE_SELFOVERLAP>
107.237

> <PUBCHEM_SHAPE_FINGERPRINT>
10079526 769 16056871412350511783
10462674 369 17317058157797343067
10928967 22 16200155331323844292
12147406 95 17559944447044215772
13111901 137 18340492265475921903
13383661 66 17698181864816956962
14295346 376 18263373632701611467
14480069 147 17203065010008120300
23559900 14 18266720429524951944
4435113 14 18272367581575756527
86090 222 17630051700786234162

> <PUBCHEM_SHAPE_MULTIPOLES>
712
13.88
5.19
3.77
2.58
4.24
-1.7
2.63
-9.25
1.96
0.4
-3.99
-0.27
3.98

> <PUBCHEM_SHAPE_SELFOVERLAP>
1463.039

> <PUBCHEM_SHAPE_VOLUME>
409.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$