393111
  -OEChem-08092309063D

 73 78  0     1  0  0  0  0  0999 V2000
    3.1915    2.7559    1.5257 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9507    1.8458   -2.6419 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0294   -3.1420    1.6447 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2426   -3.5555   -0.9193 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4087   -0.7662    1.5824 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2785   -1.6016   -2.6425 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6782    1.8930   -0.0227 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4675    1.9913   -0.3915 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1478   -0.8182    0.9868 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9399   -0.8082    0.3364 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1327    0.8106   -0.8844 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3383    1.5116    0.9774 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1059    1.4387   -1.8722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8581    2.6321    1.8673 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4217    3.1254   -0.2315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2116    3.2377   -0.4806 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4994    2.7139   -1.1838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6913    3.4472    0.9206 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6266    1.8074    0.8758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9163    1.3781   -1.5054 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7854   -0.1368    0.0873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2084    0.2825    0.9830 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0012    0.4710    1.0581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2507    0.0659   -1.2938 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7435   -0.7287    1.0862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7503   -0.9175   -0.4139 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6792    3.3280   -1.3183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7667    4.1632    1.2639 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6086    0.4468    1.2319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0878   -0.1772   -2.0413 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0501   -1.9322    1.2917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0535   -2.1323   -0.3132 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6679   -1.9447    1.4517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8914   -2.3648   -1.0504 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9442   -0.7628    1.4234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4095   -1.3877   -1.9143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0682   -5.0055    0.5854 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1625   -4.1128    0.6151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3416   -4.2120    0.3430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9051   -0.6476    2.9143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4392   -2.1916   -3.9311 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2925    0.3185   -1.3850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3029    1.2425    1.2106 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5812    1.6876   -2.8021 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9572    0.7935   -2.1095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0201    3.2461    2.2175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4172    2.2700    2.7354 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7976    3.4923    0.7282 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7452    3.8625   -0.6753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0183    3.1300   -1.2117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5219    4.0263   -0.7975 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8832   -0.2341    0.0520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1530    0.3238    1.5503 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4340    2.9474   -1.9977 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9108    4.2240   -0.7529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0840    4.2357    2.2984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3483    4.6921    0.5165 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0312    1.3687    1.2082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6971    0.5789   -2.7190 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6092   -2.8651    1.3371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4740   -2.8988    0.3344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1628   -5.5344    1.5407 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0603   -5.7533   -0.2055 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3059   -3.6361   -0.3633 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0465   -4.7263    0.8241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1966   -4.8973    0.3175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4765   -3.5080    1.1736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5948    0.3047    3.3556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9975   -0.6756    2.8753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5556   -1.4811    3.5315 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5504   -2.3030   -4.3825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8989   -3.1814   -3.8471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0472   -1.5477   -4.5745 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  2  0  0  0  0
  2 20  2  0  0  0  0
  3 33  1  0  0  0  0
  3 38  1  0  0  0  0
  4 34  1  0  0  0  0
  4 39  1  0  0  0  0
  5 35  1  0  0  0  0
  5 40  1  0  0  0  0
  6 36  1  0  0  0  0
  6 41  1  0  0  0  0
  7 11  1  0  0  0  0
  7 15  1  0  0  0  0
  7 19  1  0  0  0  0
  8 12  1  0  0  0  0
  8 16  1  0  0  0  0
  8 20  1  0  0  0  0
  9 21  2  0  0  0  0
  9 25  1  0  0  0  0
 10 22  2  0  0  0  0
 10 26  1  0  0  0  0
 11 13  1  0  0  0  0
 11 21  1  0  0  0  0
 11 42  1  0  0  0  0
 12 14  1  0  0  0  0
 12 22  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 18  1  0  0  0  0
 14 46  1  0  0  0  0
 14 47  1  0  0  0  0
 15 17  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 27  2  0  0  0  0
 18 28  2  0  0  0  0
 19 23  1  0  0  0  0
 20 24  1  0  0  0  0
 21 52  1  0  0  0  0
 22 53  1  0  0  0  0
 23 25  1  0  0  0  0
 23 29  2  0  0  0  0
 24 26  1  0  0  0  0
 24 30  2  0  0  0  0
 25 31  2  0  0  0  0
 26 32  2  0  0  0  0
 27 54  1  0  0  0  0
 27 55  1  0  0  0  0
 28 56  1  0  0  0  0
 28 57  1  0  0  0  0
 29 35  1  0  0  0  0
 29 58  1  0  0  0  0
 30 36  1  0  0  0  0
 30 59  1  0  0  0  0
 31 33  1  0  0  0  0
 31 60  1  0  0  0  0
 32 34  1  0  0  0  0
 32 61  1  0  0  0  0
 33 35  2  0  0  0  0
 34 36  2  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 37 62  1  0  0  0  0
 37 63  1  0  0  0  0
 38 64  1  0  0  0  0
 38 65  1  0  0  0  0
 39 66  1  0  0  0  0
 39 67  1  0  0  0  0
 40 68  1  0  0  0  0
 40 69  1  0  0  0  0
 40 70  1  0  0  0  0
 41 71  1  0  0  0  0
 41 72  1  0  0  0  0
 41 73  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
393111

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
50
1 -0.57
10 -0.63
11 0.36
12 0.36
13 0.14
14 0.14
15 0.44
16 0.44
17 -0.28
18 -0.28
19 0.54
2 -0.57
20 0.54
21 0.33
22 0.33
23 0.09
24 0.09
25 0.18
26 0.18
27 -0.3
28 -0.3
29 -0.15
3 -0.36
30 -0.15
31 -0.15
32 -0.15
33 0.08
34 0.08
35 0.08
36 0.08
38 0.28
39 0.28
4 -0.36
40 0.28
41 0.28
5 -0.36
52 0.06
53 0.06
54 0.15
55 0.15
56 0.15
57 0.15
58 0.15
59 0.15
6 -0.36
60 0.15
61 0.15
7 -0.66
8 -0.66
9 -0.63

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
14
1 1 acceptor
1 10 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 9 acceptor
5 7 11 13 15 17 rings
5 8 12 14 16 18 rings
6 23 25 29 31 33 35 rings
6 24 26 30 32 34 36 rings
7 7 9 11 19 21 23 25 rings
7 8 10 12 20 22 24 26 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
41

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <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>
0005FF9700000001

> <PUBCHEM_MMFF94_ENERGY>
162.0769

> <PUBCHEM_FEATURE_SELFOVERLAP>
71.199

> <PUBCHEM_SHAPE_FINGERPRINT>
11059048 146 18410847798181000810
11505856 67 18341323496472534927
11578080 2 18129108815038146091
1200032 147 17631182883644963985
12013929 29 18334305266713892052
12166972 35 9078817576968024513
12655364 74 17175497152586733460
14664723 55 18340773649952389900
14747281 78 18050589347702494033
14790565 3 18409166606152311434
151778 21 18264756688841712507
16992727 255 18412268342057003376
19309040 13 18409731733485398509
21033650 10 18057596758475784886
21223535 225 18200588211556800392
21458453 9 17458352931296838225
21772528 278 18127437667994470689
21796203 349 15575005022035957268
23569914 152 17557727784869487804
4058900 60 18337391548159610515
4394409 98 17275107215531693710
469060 322 15575262328757399883
50677037 204 17898564539106654468
57724786 102 18124309407568970499
6523845 18 16128367191229588991
6703917 75 18042702756870639966
9896288 288 18337400451937622603

> <PUBCHEM_SHAPE_MULTIPOLES>
788.62
16.48
5.94
2.7
10.9
2.43
1.68
-25.5
1.57
-2.36
-0.65
-0.77
0.75
-3.72

> <PUBCHEM_SHAPE_SELFOVERLAP>
1728.43

> <PUBCHEM_SHAPE_VOLUME>
425.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
