442428
  -OEChem-06042102413D

 73 77  0     1  0  0  0  0  0999 V2000
    3.4624   -0.2826    0.7385 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3089    2.6065    0.1345 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7934   -1.0040   -1.0889 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3610    0.5491   -0.9647 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0455    1.9975    1.7261 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3142    4.0186    2.8545 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7209   -1.8849    0.8525 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2513   -4.1258    1.6028 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7483   -4.5264   -0.7902 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3582    4.6698    0.8555 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1781   -0.4935   -0.0639 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9091    1.6892   -4.2142 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3666    1.0009   -3.6951 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9688   -2.5757    3.4000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1742    1.0941    0.4958 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6192    1.9255    1.6990 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0752    3.3519    1.6177 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7692   -0.6277    0.2922 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6720    1.2326    0.2491 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3339   -1.7469    1.1651 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5721    3.3444    1.3292 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6060   -3.0660    0.9006 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5866   -3.3904   -0.5936 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0507   -2.1905   -1.3869 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0287    4.7554    1.1275 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1492   -2.4113   -2.8939 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0556    0.5673   -1.3582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9284    0.0247   -0.5312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2936    1.1294   -2.5867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2657    0.0536   -0.9287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6103    0.5978   -2.1696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5030    0.0308   -0.2436 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6267    1.1430   -2.9986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9758   -0.1567   -1.6840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0193    0.5472   -2.6112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4299   -0.6659    0.7302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0712    0.0674    1.7277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6404   -2.0407    0.6289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9244   -0.5750    2.6252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4936   -2.6829    1.5263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1355   -1.9500    2.5244 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7023    1.4302   -0.4087 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3149    1.4379    2.6334 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6147    3.9036    0.8381 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4591    0.2170    0.3607 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1238    0.7670    1.0786 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2650   -1.4950    2.2289 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0143    2.8811    2.1545 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5799   -3.0085    1.2845 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5958   -3.6664   -0.9231 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9926   -2.0210   -1.1491 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5061    5.2507    0.2755 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1677    5.3743    2.0185 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1873   -2.5890   -3.1956 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5373   -3.2557   -3.2231 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8153   -1.5164   -3.4309 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2950    2.5381    2.4950 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8343    3.5395    3.5515 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8122   -1.9567   -0.1126 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7748   -4.9471    1.3924 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8663   -4.8273   -1.7066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4698    4.1112    0.0672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6647   -0.4297    0.4202 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4848    1.5490   -3.2197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4726    1.1035   -0.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9763    0.2704   -1.8156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9962   -1.2088   -1.9895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9169    1.1392    1.8192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1406   -2.6313   -0.1339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0873    2.0068   -4.6259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4218    0.0012    3.4006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6478   -3.7551    1.4388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9979   -3.5237    3.1844 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 18  1  0  0  0  0
  2 19  1  0  0  0  0
  2 21  1  0  0  0  0
  3 18  1  0  0  0  0
  3 24  1  0  0  0  0
  4 19  1  0  0  0  0
  4 27  1  0  0  0  0
  5 16  1  0  0  0  0
  5 57  1  0  0  0  0
  6 17  1  0  0  0  0
  6 58  1  0  0  0  0
  7 20  1  0  0  0  0
  7 59  1  0  0  0  0
  8 22  1  0  0  0  0
  8 60  1  0  0  0  0
  9 23  1  0  0  0  0
  9 61  1  0  0  0  0
 10 25  1  0  0  0  0
 10 62  1  0  0  0  0
 11 30  1  0  0  0  0
 11 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 70  1  0  0  0  0
 13 35  2  0  0  0  0
 14 41  1  0  0  0  0
 14 73  1  0  0  0  0
 15 16  1  0  0  0  0
 15 19  1  0  0  0  0
 15 42  1  0  0  0  0
 16 17  1  0  0  0  0
 16 43  1  0  0  0  0
 17 21  1  0  0  0  0
 17 44  1  0  0  0  0
 18 20  1  0  0  0  0
 18 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
 21 25  1  0  0  0  0
 21 48  1  0  0  0  0
 22 23  1  0  0  0  0
 22 49  1  0  0  0  0
 23 24  1  0  0  0  0
 23 50  1  0  0  0  0
 24 26  1  0  0  0  0
 24 51  1  0  0  0  0
 25 52  1  0  0  0  0
 25 53  1  0  0  0  0
 26 54  1  0  0  0  0
 26 55  1  0  0  0  0
 26 56  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 28 30  2  0  0  0  0
 28 63  1  0  0  0  0
 29 33  1  0  0  0  0
 29 64  1  0  0  0  0
 30 31  1  0  0  0  0
 31 33  2  0  0  0  0
 31 35  1  0  0  0  0
 32 34  1  0  0  0  0
 32 36  1  0  0  0  0
 32 65  1  0  0  0  0
 34 35  1  0  0  0  0
 34 66  1  0  0  0  0
 34 67  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 37 39  1  0  0  0  0
 37 68  1  0  0  0  0
 38 40  2  0  0  0  0
 38 69  1  0  0  0  0
 39 41  2  0  0  0  0
 39 71  1  0  0  0  0
 40 41  1  0  0  0  0
 40 72  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
442428

> <PUBCHEM_CONFORMER_RMSD>
1.2

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
204
42
287
179
37
90
206
224
185
285
149
106
105
8
272
253
180
77
290
112
219
33
131
284
93
53
36
154
274
176
211
245
258
157
169
235
4
229
122
200
238
55
256
213
171
57
242
286
186
115
294
225
278
159
3
75
144
78
141
214
175
191
240
32
192
270
79
69
269
228
76
196
207
282
184
43
85
84
266
251
116
120
68
217
267
208
283
13
44
203
178
218
177
280
248
222
161
226
173
249
123
5
198
138
143
48
289
81
188
117
252
83
243
132
124
212
110
156
254
202
121
227
273
139
275
155
67
80
87
113
129
261
268
244
62
89
92
35
174
1
281
263
279
265
148
231
216
210
164
111
162
232
133
237
262
147
264
233
137
291
19
109
102
127
96
151
223
172
73
230
63
49
94
97
250
21
259
140
145
190
128
71
255
220
30
209
39
10
45
166
239
104
247
165
193
146
98
271
199
59
108
257
60
136
292
28
293
181
86
234
125
74
99
16
27
88
47
18
288
160
158
163
6
46
189
187
152
260
9
51
134
40
215
241
114
194
70
107
246
130
95
29
64
72
195
236
197
183
50
65
17
103
170
201
11
41
20
182
61
153
142
118
52
100
7
277
119
168
276
101
15
58
150
66
34
205
82
221
24
56
167
38
26
54
22
31
91
12
23
126
25
135
14

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
54
1 -0.56
10 -0.68
11 -0.36
12 -0.53
13 -0.57
14 -0.53
15 0.28
16 0.28
17 0.28
18 0.56
19 0.56
2 -0.56
20 0.28
21 0.28
22 0.28
23 0.28
24 0.28
25 0.28
27 0.08
28 -0.15
29 -0.15
3 -0.56
30 0.08
31 0.09
32 0.42
33 0.08
34 0.06
35 0.42
36 -0.14
37 -0.15
38 -0.15
39 -0.15
4 -0.36
40 -0.15
41 0.08
5 -0.68
57 0.4
58 0.4
59 0.4
6 -0.68
60 0.4
61 0.4
62 0.4
63 0.15
64 0.15
68 0.15
69 0.15
7 -0.68
70 0.45
71 0.15
72 0.15
73 0.45
8 -0.68
9 -0.68

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

> <PUBCHEM_PHARMACOPHORE_FEATURES>
25
1 1 acceptor
1 10 acceptor
1 10 donor
1 11 acceptor
1 12 donor
1 13 acceptor
1 14 donor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 5 donor
1 6 acceptor
1 6 donor
1 7 acceptor
1 7 donor
1 8 acceptor
1 8 donor
1 9 acceptor
1 9 donor
6 11 30 31 32 34 35 rings
6 2 15 16 17 19 21 rings
6 27 28 29 30 31 33 rings
6 3 18 20 22 23 24 rings
6 36 37 38 39 40 41 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
41

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
11

> <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>
18

> <PUBCHEM_CONFORMER_ID>
0006C03C00000002

> <PUBCHEM_MMFF94_ENERGY>
132.6286

> <PUBCHEM_FEATURE_SELFOVERLAP>
127.041

> <PUBCHEM_SHAPE_FINGERPRINT>
10169797 241 18272365344414428682
10190108 129 18272654601835658688
10985338 15 17686065294177174668
11135926 11 18199453537095121272
11399510 152 18270403922991938265
12342043 65 18187080641893431351
13673619 4 18186524301905111151
13782708 43 18186521012408977619
14017579 30 18267888111560297129
14950920 106 18272937163401288099
15324884 4 17896854712694545973
15392192 104 17901115432052656867
15776043 110 18059585667272370003
19246450 95 17630889296601742833
21796203 349 18130497566690458706
21814621 53 18409731755904715273
22033318 11 17203344290361907915
2303208 19 18186518804595145499
249057 25 16845564362314792349
2748736 6 13326575104000004283
394071 54 17846212259370222326
42626532 9 18261103037662794901
4408954 64 18125469460860566321
563151 74 18057604480420737001
6201320 77 18263088712786114767
6700243 42 17313096415443232277
86090 222 18114470023456089627

> <PUBCHEM_SHAPE_MULTIPOLES>
761.59
18.58
5.41
3.78
20.98
2.05
2.52
-19.18
-14.45
-9.18
-3.49
5.14
0.75
6.23

> <PUBCHEM_SHAPE_SELFOVERLAP>
1647.83

> <PUBCHEM_SHAPE_VOLUME>
411.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
