2520
  -OEChem-05052415453D

 71 72  0     1  0  0  0  0  0999 V2000
   -3.5831    3.3232   -1.6185 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3283    4.1126   -0.1973 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7276   -0.5555   -0.3884 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0572    2.0788    0.1930 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3804   -3.2136   -0.7030 N   0  0  2  0  0  0  0  0  0  0  0  0
   -5.5814   -1.6169   -1.0157 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4326   -1.1420    0.4653 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8232   -1.3518    1.9900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3501   -2.1978    0.0388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6371   -1.9031   -1.2976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8639    0.2851    0.2828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6593   -3.0096   -1.7043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2708   -2.7824    2.3370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9057   -0.3714    2.4800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6416   -1.3997   -0.3696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4826    1.1756   -0.5946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7325    0.6812    0.9959 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4085   -2.1768   -0.8084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9699    2.4625   -0.7589 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9816   -4.5408   -0.8468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2197    1.9680    0.8315 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1364   -1.9898    0.5234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8384    2.8587   -0.0458 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1836   -0.9084    0.4346 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4883   -1.2297    0.0606 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8472    0.4136    0.7264 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4568   -0.2292   -0.0219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7339    2.8400   -2.3085 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8158    1.4140    0.6442 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1205    1.0928    0.2700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1697    4.4379    0.5682 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9886   -1.9291   -0.6698 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6314    3.4033    0.5075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9342   -1.1655    2.6072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5892   -2.2571    0.8280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8046   -3.1956   -0.0262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1195   -0.9410   -1.2659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3899   -1.8158   -2.0909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2314   -2.7914   -2.6916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2513   -3.9270   -1.8244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4777   -3.5097    2.1410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5150   -2.8602    3.4026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1601   -3.0801    1.7728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0924   -0.5131    3.5506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8565   -0.5217    1.9587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6019    0.6708    2.3455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3575    0.8509   -1.1381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2257    0.0030    1.6763 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9692   -1.2068   -1.0697 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1184   -2.3997   -1.6170 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2208   -5.3196   -0.7191 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7358   -4.7284   -0.0763 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4488   -4.6794   -1.8287 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4174   -1.7331    1.3131 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6175   -2.9186    0.8524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3378    2.2059    1.4161 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6895   -2.2734   -0.1568 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8336    0.6750    1.0175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0905    3.6553   -2.9469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5500    2.6013   -1.6179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4871    2.0049   -2.9731 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4822    2.4177    0.8844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3753    4.4090    1.6437 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6863    3.8130    0.2905 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0987    5.4709    0.3236 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8437   -2.5575    0.2157 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4114   -2.2817   -1.5315 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0461   -2.0063   -0.9437 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5024    4.0571    0.3944 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3054    3.4857    1.5499 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8721    3.7610   -0.1964 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  1 28  1  0  0  0  0
  2 23  1  0  0  0  0
  2 31  1  0  0  0  0
  3 27  1  0  0  0  0
  3 32  1  0  0  0  0
  4 30  1  0  0  0  0
  4 33  1  0  0  0  0
  5 12  1  0  0  0  0
  5 18  1  0  0  0  0
  5 20  1  0  0  0  0
  6 15  3  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  7 15  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 34  1  0  0  0  0
  9 10  1  0  0  0  0
  9 35  1  0  0  0  0
  9 36  1  0  0  0  0
 10 12  1  0  0  0  0
 10 37  1  0  0  0  0
 10 38  1  0  0  0  0
 11 16  2  0  0  0  0
 11 17  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 13 41  1  0  0  0  0
 13 42  1  0  0  0  0
 13 43  1  0  0  0  0
 14 44  1  0  0  0  0
 14 45  1  0  0  0  0
 14 46  1  0  0  0  0
 16 19  1  0  0  0  0
 16 47  1  0  0  0  0
 17 21  2  0  0  0  0
 17 48  1  0  0  0  0
 18 22  1  0  0  0  0
 18 49  1  0  0  0  0
 18 50  1  0  0  0  0
 19 23  2  0  0  0  0
 20 51  1  0  0  0  0
 20 52  1  0  0  0  0
 20 53  1  0  0  0  0
 21 23  1  0  0  0  0
 21 56  1  0  0  0  0
 22 24  1  0  0  0  0
 22 54  1  0  0  0  0
 22 55  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 57  1  0  0  0  0
 26 29  2  0  0  0  0
 26 58  1  0  0  0  0
 27 30  2  0  0  0  0
 28 59  1  0  0  0  0
 28 60  1  0  0  0  0
 28 61  1  0  0  0  0
 29 30  1  0  0  0  0
 29 62  1  0  0  0  0
 31 63  1  0  0  0  0
 31 64  1  0  0  0  0
 31 65  1  0  0  0  0
 32 66  1  0  0  0  0
 32 67  1  0  0  0  0
 32 68  1  0  0  0  0
 33 69  1  0  0  0  0
 33 70  1  0  0  0  0
 33 71  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2520

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
34
1 -0.36
11 -0.14
12 0.27
15 0.36
16 -0.15
17 -0.15
18 0.27
19 0.08
2 -0.36
20 0.27
21 -0.15
22 0.14
23 0.08
24 -0.14
25 -0.15
26 -0.15
27 0.08
28 0.28
29 -0.15
3 -0.36
30 0.08
31 0.28
32 0.28
33 0.28
4 -0.36
47 0.15
48 0.15
5 -0.81
56 0.15
57 0.15
58 0.15
6 -0.56
62 0.15
7 0.34

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
13

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 cation
1 6 acceptor
3 8 13 14 hydrophobe
4 7 8 9 10 hydrophobe
6 11 16 17 19 21 23 rings
6 24 25 26 27 29 30 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
1

> <PUBCHEM_CONFORMER_ID>
000009D800000002

> <PUBCHEM_MMFF94_ENERGY>
125.2272

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.776

> <PUBCHEM_SHAPE_FINGERPRINT>
10439779 11 17763447432211823082
10670039 82 18409741655635260902
10675989 125 16824455593886705492
13627167 48 18340216284226541788
14840074 17 18340492282370590347
14950920 106 17676756609602959194
15001296 14 18192427696231572952
15183329 4 18131357432054783518
15575132 122 18409164424198135862
17899979 19 18265613363440202173
19611394 137 18117287067289970747
21315764 268 18412824716219867366
21796203 349 17977139990322664864
22393880 68 18335417925130254176
22956985 138 17322413935134746243
23559900 14 18124867959038323218
3380486 145 18340497673482909675
463206 1 17906454681565458720
469060 322 18343300401178339819
50677037 204 18054783151280969872

> <PUBCHEM_SHAPE_MULTIPOLES>
645.69
14.88
5.75
1.73
21.09
2.57
0.29
1.07
0.68
-1.21
-1.57
-3.35
-0.39
3.44

> <PUBCHEM_SHAPE_SELFOVERLAP>
1327.622

> <PUBCHEM_SHAPE_VOLUME>
372.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$