70631415
  -OEChem-04192415593D

 62 62  0     1  0  0  0  0  0999 V2000
   -0.8950   -4.4952   -0.6942 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6814   -0.5021   -2.0983 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7818    0.7977    1.2655 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8216    3.3544   -2.2492 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8488    1.0933   -2.0645 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4126   -2.0181    0.5099 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0275   -2.3692    0.1077 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1502   -3.5475   -0.8642 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0451   -3.3991    0.6686 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4954   -4.1941   -0.5129 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5159   -1.1879    1.7820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7774   -1.2329   -0.5043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1104   -1.0977   -0.4414 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9006   -0.8770    2.2793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8626    0.0465   -1.0621 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7454    0.8780   -0.0869 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9084    1.5969    1.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6760    0.1589    1.9241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8817    0.0183    0.4929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7919    2.5132    0.4814 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2601    1.2079    0.9345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0462    3.2569    1.5898 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1768    1.2952   -0.2934 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0453    4.1504    1.0206 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7698    2.3780   -1.2974 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3913    2.1753   -1.8875 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9159   -1.4894   -0.3123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5760   -2.7167    0.9958 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1470   -3.2251   -1.9125 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7301   -3.8705    1.6079 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1391   -3.3668    0.6572 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1788   -4.0868   -1.3639 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4215   -5.2606   -0.2775 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9479   -0.2575    1.6618 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9963   -1.7099    2.5979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2013   -0.4884   -1.0474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6905   -1.8586    0.0743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7238   -5.2316   -1.3058 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3122   -1.5848    2.9964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1705    0.7269   -1.5708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2334    1.6650   -0.6802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4705    0.8505    1.6750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5854    2.2016    1.6171 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6623    0.2536    2.3705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4613   -0.4568   -0.3049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4840   -0.7663    1.1444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0601    1.9251   -0.0828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2242    3.2404   -0.2167 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2765    2.1752    1.4529 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2284    1.0677    0.6029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0973   -0.9489   -2.7351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7509    3.8688    2.1644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5988    2.5363    2.2842 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2056    1.4919    0.0334 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1886    0.3216   -0.8003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4672    0.1954    1.6016 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7931    3.5592    0.4836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3712    4.8902    0.3297 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5545    4.6866    1.8274 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4853    2.4068   -2.1260 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7941    3.3512   -0.7929 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9334    3.2246   -2.6447 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 38  1  0  0  0  0
  2 15  1  0  0  0  0
  2 51  1  0  0  0  0
  3 19  1  0  0  0  0
  3 56  1  0  0  0  0
  4 26  1  0  0  0  0
  4 62  1  0  0  0  0
  5 26  2  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  6 27  1  0  0  0  0
  7  8  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 29  1  0  0  0  0
  9 10  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 14  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 13  2  0  0  0  0
 12 36  1  0  0  0  0
 13 15  1  0  0  0  0
 13 37  1  0  0  0  0
 14 18  2  0  0  0  0
 14 39  1  0  0  0  0
 15 16  1  0  0  0  0
 15 40  1  0  0  0  0
 16 17  1  0  0  0  0
 16 19  1  0  0  0  0
 16 41  1  0  0  0  0
 17 20  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 18 21  1  0  0  0  0
 18 44  1  0  0  0  0
 19 45  1  0  0  0  0
 19 46  1  0  0  0  0
 20 22  1  0  0  0  0
 20 47  1  0  0  0  0
 20 48  1  0  0  0  0
 21 23  1  0  0  0  0
 21 49  1  0  0  0  0
 21 50  1  0  0  0  0
 22 24  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 57  1  0  0  0  0
 24 58  1  0  0  0  0
 24 59  1  0  0  0  0
 25 26  1  0  0  0  0
 25 60  1  0  0  0  0
 25 61  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70631415

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.68
11 0.14
12 -0.29
13 -0.29
14 -0.29
15 0.42
18 -0.29
19 0.28
2 -0.68
21 0.14
25 0.06
26 0.66
3 -0.68
36 0.15
37 0.15
38 0.4
39 0.15
4 -0.65
44 0.15
5 -0.57
51 0.4
56 0.4
62 0.5
7 0.14
8 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
14

> <PUBCHEM_PHARMACOPHORE_FEATURES>
13
1 1 acceptor
1 1 donor
1 2 acceptor
1 2 donor
1 24 hydrophobe
1 3 acceptor
1 3 donor
1 4 acceptor
1 5 acceptor
3 4 5 26 anion
4 16 17 20 22 hydrophobe
4 18 21 23 25 hydrophobe
5 6 7 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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>
0435BFF700000002

> <PUBCHEM_MMFF94_ENERGY>
34.4231

> <PUBCHEM_FEATURE_SELFOVERLAP>
66.031

> <PUBCHEM_SHAPE_FINGERPRINT>
12788726 201 17544484505729579750
14251757 17 15625961806061278760
15297060 5 18272939357665314090
23559900 14 18048047281267205535
35225 105 16888411350679734292
445580 8 18409445894853829960
57091435 65 18270403767555437153
6287921 2 18268988687437498047

> <PUBCHEM_SHAPE_MULTIPOLES>
505.72
8.07
5.94
2.14
7.57
2.32
-0.3
-3.45
1.38
-2.91
-1.04
-1.35
-1.25
-2.57

> <PUBCHEM_SHAPE_SELFOVERLAP>
983.454

> <PUBCHEM_SHAPE_VOLUME>
305.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$