70458838
  -OEChem-04262423443D

 76 78  0     1  0  0  0  0  0999 V2000
   -5.3087   -2.2902    1.6649 S   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5936    3.7564   -0.8399 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6961   -2.6024    2.9993 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9069    0.2127   -3.1213 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4627   -0.1127    0.1036 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3189   -0.1106    0.0634 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1915   -1.0795   -1.1732 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8517   -1.8644   -3.2408 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1265    0.4792    0.0514 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2216    0.4279    1.2379 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1872    0.1402   -1.1481 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2010    1.9178   -0.4988 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1792   -0.4602   -0.7210 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6025   -0.2250    1.3375 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5662   -0.5233   -1.1278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1248    2.6899   -0.4986 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0876   -1.8954   -0.1871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7046    2.9048    0.9074 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7123   -0.2363    0.0369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9079   -2.7690   -0.9501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9829    3.7466    0.9544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9520   -4.1805   -0.3847 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3582   -1.0421    0.9746 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4554    0.4447   -0.9271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1079    3.1584    0.1174 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7473   -1.1667    0.9483 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8444    0.3199   -0.9537 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4903   -0.4857   -0.0159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6497    1.8235    0.4842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1699    0.9866   -0.5029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6365    1.4074    1.8156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6767   -0.2666   -0.1589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1432    0.1544    2.1597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6634   -0.6827    1.1724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0168   -1.7687    1.9682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2765   -0.8083   -2.5469 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7320    0.5142    1.0746 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6892    0.2311    2.1766 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3622    1.5125    1.1659 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3846    1.2054   -1.3180 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6433   -0.2515   -2.0143 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9273    2.5280    0.0480 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5020    1.9137   -1.5534 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4496   -0.4896   -1.7835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8324   -0.0371   -0.6860 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4891   -1.2826    1.6084 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1575    0.2739    2.1419 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0892   -0.2547   -2.0531 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4582   -1.6158   -1.1249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8529    2.1780   -1.1367 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0482    3.6709   -0.9593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1985   -1.8630    0.8717 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0756   -2.3689   -0.2346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8978    1.9351    1.3757 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0517    3.4011    1.5283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9089   -2.3258   -0.8953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6287   -2.8118   -2.0091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3213    3.9070    1.9824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7646    4.7438    0.5514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2588   -4.1723    0.6661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6699   -4.7894   -0.9431 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0286   -4.6622   -0.4536 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8108   -1.5980    1.7304 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9724    1.0888   -1.6574 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2504   -1.7964    1.6763 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4235    0.8525   -1.7024 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5719   -0.5827   -0.0365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1408    1.3663   -1.5130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2552    2.0374    2.6127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1285   -0.1384    3.2060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5530   -1.9859   -0.8930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5790   -2.6285    2.3404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4669   -1.4222    1.0349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0402   -0.9719    2.7157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9830   -1.8213   -4.2458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1581   -2.7093   -2.7704 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1 34  1  0  0  0  0
  1 35  1  0  0  0  0
  2 25  2  0  0  0  0
  4 36  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 19  1  0  0  0  0
  7 32  1  0  0  0  0
  7 36  1  0  0  0  0
  7 71  1  0  0  0  0
  8 36  1  0  0  0  0
  8 75  1  0  0  0  0
  8 76  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 37  1  0  0  0  0
 10 14  1  0  0  0  0
 10 38  1  0  0  0  0
 10 39  1  0  0  0  0
 11 15  1  0  0  0  0
 11 40  1  0  0  0  0
 11 41  1  0  0  0  0
 12 16  1  0  0  0  0
 12 42  1  0  0  0  0
 12 43  1  0  0  0  0
 13 17  1  0  0  0  0
 13 44  1  0  0  0  0
 13 45  1  0  0  0  0
 14 46  1  0  0  0  0
 14 47  1  0  0  0  0
 15 48  1  0  0  0  0
 15 49  1  0  0  0  0
 16 18  1  0  0  0  0
 16 50  1  0  0  0  0
 16 51  1  0  0  0  0
 17 20  1  0  0  0  0
 17 52  1  0  0  0  0
 17 53  1  0  0  0  0
 18 21  1  0  0  0  0
 18 54  1  0  0  0  0
 18 55  1  0  0  0  0
 19 23  2  0  0  0  0
 19 24  1  0  0  0  0
 20 22  1  0  0  0  0
 20 56  1  0  0  0  0
 20 57  1  0  0  0  0
 21 25  1  0  0  0  0
 21 58  1  0  0  0  0
 21 59  1  0  0  0  0
 22 60  1  0  0  0  0
 22 61  1  0  0  0  0
 22 62  1  0  0  0  0
 23 26  1  0  0  0  0
 23 63  1  0  0  0  0
 24 27  2  0  0  0  0
 24 64  1  0  0  0  0
 25 29  1  0  0  0  0
 26 28  2  0  0  0  0
 26 65  1  0  0  0  0
 27 28  1  0  0  0  0
 27 66  1  0  0  0  0
 28 67  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 30 32  1  0  0  0  0
 30 68  1  0  0  0  0
 31 33  2  0  0  0  0
 31 69  1  0  0  0  0
 32 34  2  0  0  0  0
 33 34  1  0  0  0  0
 33 70  1  0  0  0  0
 35 72  1  0  0  0  0
 35 73  1  0  0  0  0
 35 74  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70458838

> <PUBCHEM_CONFORMER_RMSD>
1.4

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
40
1 0.24
10 0.27
11 0.27
14 0.37
15 0.37
19 0.1
2 -0.57
21 0.06
23 -0.15
24 -0.15
25 0.42
26 -0.15
27 -0.15
28 -0.15
29 0.09
3 -0.5
30 -0.15
31 -0.15
32 0.12
33 -0.15
34 0.06
35 0.19
36 0.69
4 -0.57
5 -0.81
6 -0.84
63 0.15
64 0.15
65 0.15
66 0.15
67 0.15
68 0.15
69 0.15
7 -0.55
70 0.15
71 0.37
75 0.37
76 0.37
8 -0.8
9 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
15.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 2 acceptor
1 22 hydrophobe
1 3 acceptor
1 4 acceptor
1 5 cation
1 6 cation
1 7 donor
1 8 donor
4 12 16 18 21 hydrophobe
6 19 23 24 26 27 28 rings
6 29 30 31 32 33 34 rings
6 5 6 10 11 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
36

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
6

> <PUBCHEM_CONFORMER_ID>
04331DD600000003

> <PUBCHEM_MMFF94_ENERGY>
99.5835

> <PUBCHEM_FEATURE_SELFOVERLAP>
60.946

> <PUBCHEM_SHAPE_FINGERPRINT>
100830 39 18409732867815967074
10462385 53 17346883334640624318
10670039 82 18342730806361346302
10815517 723 18060133279981927887
11007060 377 18342449366197905576
11135926 11 17603868849435217641
11756154 5 18262806279678315171
12106331 60 18409444778183237465
12559416 138 18411696586819881463
13692115 27 18047180036738616846
13782708 43 17988642948693172406
14117953 113 18340496642738621067
14856354 85 18342738550435574278
15183329 4 18343297077052799558
15328829 1 17967250915019632006
21792965 169 18334022705531637358
21796203 349 18124062210505210681
4403749 210 18337666430572595988
469060 322 18130497613913694687
9896288 288 18129109917880046737
9953998 17 16272212985633569443

> <PUBCHEM_SHAPE_MULTIPOLES>
707.18
24.18
3.85
2.34
54.3
1.16
-0.75
-9.64
1.41
-6.77
0.32
-5.54
-1.25
-0.12

> <PUBCHEM_SHAPE_SELFOVERLAP>
1442.75

> <PUBCHEM_SHAPE_VOLUME>
410.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$