32778
  -OEChem-05032419453D

 58 60  0     0  0  0  0  0  0999 V2000
   -1.2174    3.8322    0.4168 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1054    2.0165    1.3922 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9420    4.0047    1.8301 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7796    4.9196   -0.3606 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6971   -2.2041   -2.0099 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1046   -4.1699    1.6341 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2305    1.2849   -0.2238 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1901    2.0959   -0.6499 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1841    3.2455   -0.3664 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1720   -2.5898   -0.2795 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1086   -3.6864    1.1592 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1823    0.1503   -0.7109 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4473   -1.1670   -0.4976 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7272    1.2901    0.1922 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9509   -1.0886   -0.2134 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4910    2.0207   -0.3409 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1937    0.0135   -0.9527 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1774    2.4040    0.2294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3091    2.4544    0.2334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0336    0.2806   -0.0542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9545   -0.8824   -0.2083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3438    1.4579    1.2088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1366    2.3640   -0.8859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3279   -2.0656   -0.9563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2060    0.3711    1.0650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9988    1.2770   -1.0297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9110   -2.6207   -0.8720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8393   -3.2173   -0.0624 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5136   -3.3760   -0.4088 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0628   -3.9794    0.6914 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165   -4.4357    1.0305 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0965    0.4529   -1.7620 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2511   -0.0317   -0.5409 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9200   -1.7111    0.3302 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6083   -1.7899   -1.3871 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5650    0.9403    1.2187 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422    2.0237    0.2426 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5135   -2.0561   -0.4876 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7867   -0.9912    0.8679 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3997    2.9482    0.2412 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6670    2.3280   -1.3811 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1487   -0.3229   -1.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5384    0.1191   -1.9891 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1945    2.4396   -1.6051 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3422    3.5573   -1.3330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2907   -1.2133    0.7835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8648   -0.5675   -0.7345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7057    1.5065    2.0864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1205    3.1242   -1.6616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0742   -1.7743   -1.9812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0563   -2.8815   -1.0164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2226   -0.3977    1.8331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6357    1.2157   -1.9082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2956   -2.9823    0.6496 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0187   -3.0942   -1.3211 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8994   -3.7275    1.7106 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3872   -5.4149    1.5185 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0377   -4.5266    0.1341 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  9  1  0  0  0  0
  1 19  1  0  0  0  0
  2 18  2  0  0  0  0
  5 27  2  0  0  0  0
  6 11  1  0  0  0  0
  6 30  1  0  0  0  0
  7  8  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 44  1  0  0  0  0
  9 18  1  0  0  0  0
  9 45  1  0  0  0  0
 10 24  1  0  0  0  0
 10 27  1  0  0  0  0
 10 54  1  0  0  0  0
 11 28  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 15  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 16  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 17  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 19 22  2  0  0  0  0
 19 23  1  0  0  0  0
 20 21  1  0  0  0  0
 20 25  2  0  0  0  0
 20 26  1  0  0  0  0
 21 24  1  0  0  0  0
 21 46  1  0  0  0  0
 21 47  1  0  0  0  0
 22 25  1  0  0  0  0
 22 48  1  0  0  0  0
 23 26  2  0  0  0  0
 23 49  1  0  0  0  0
 24 50  1  0  0  0  0
 24 51  1  0  0  0  0
 25 52  1  0  0  0  0
 26 53  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 55  1  0  0  0  0
 30 31  1  0  0  0  0
 31 56  1  0  0  0  0
 31 57  1  0  0  0  0
 31 58  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
32778

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
235
161
107
105
228
247
230
134
153
9
220
273
227
266
38
262
232
208
216
86
229
279
111
88
66
151
251
241
253
258
280
150
106
32
125
211
126
265
221
40
131
154
234
202
206
122
281
15
155
268
256
83
267
39
168
288
231
13
128
87
165
295
242
22
147
169
263
296
214
75
148
136
293
246
274
24
236
239
29
183
291
290
114
93
19
245
294
159
133
71
272
14
164
199
184
149
170
226
109
278
197
135
97
82
119
238
16
254
52
26
92
43
209
142
188
117
173
286
270
145
141
94
129
207
95
271
269
190
195
217
203
158
255
285
292
249
261
287
166
42
156
213
112
102
25
143
177
181
58
103
132
73
45
218
61
157
277
130
110
250
225
193
56
30
123
201
77
108
224
121
187
200
243
120
185
222
12
189
283
163
175
171
192
178
257
194
127
240
104
55
215
96
68
282
179
101
275
204
99
4
180
70
98
205
41
182
138
233
27
244
84
167
85
191
162
17
65
18
146
116
47
223
57
118
20
176
259
53
51
74
172
21
276
174
212
2
91
62
252
284
289
264
49
219
113
237
8
196
11
69
248
137
115
54
37
3
144
23
33
36
80
124
44
90
28
10
152
34
31
60
210
48
59
260
5
64
186
46
89
67
35
78
140
79
139
81
160
76
100
50
7
198
63
6
72

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
35
1 1.45
10 -0.73
11 -0.41
16 0.27
17 0.27
18 0.87
19 -0.01
2 -0.57
20 -0.14
21 0.14
22 -0.15
23 -0.15
24 0.3
25 -0.15
26 -0.15
27 0.72
28 0.2
29 -0.15
3 -0.65
30 -0.04
31 0.18
4 -0.65
44 0.37
45 0.42
48 0.15
49 0.15
5 -0.57
52 0.15
53 0.15
54 0.37
55 0.15
6 -0.02
7 -0.55
8 -0.42
9 -0.79

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 10 donor
1 11 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 8 donor
1 9 donor
5 6 11 28 29 30 rings
6 19 20 22 23 25 26 rings
7 7 12 13 14 15 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
0000800A00000001

> <PUBCHEM_MMFF94_ENERGY>
27.9242

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.888

> <PUBCHEM_SHAPE_FINGERPRINT>
10305334 12 18130239159724768421
11513181 2 17698156253552522534
12788726 201 18410852188054477698
13122387 1 18267587914102976671
13402501 40 18270965755409700015
13947930 73 17680153168229218403
14117953 113 16609974934276192750
14251757 5 18264497359058901188
14394314 77 18412549803958966497
144659 178 18191874628982348932
14725015 67 18051123993716270647
15001296 14 18194120720261978426
15320467 1 18410293627188218318
15322534 239 18409450319023897470
15351339 4 18334844039594518050
16120349 306 18268998587400217856
16719943 64 18335979869797694346
17627616 140 18262796264004705410
20764821 26 18265630937945262690
20775438 99 17119140653312605199
325973 47 17977950416639593726
437795 70 17984164594852855726
437795 96 17475788127612150936
463206 1 18193563491289618865
474144 1 17969764329037629218
5265222 85 18261396714752266341

> <PUBCHEM_SHAPE_MULTIPOLES>
587.56
10.89
7.3
1.3
12
2.1
-0.17
-1.66
2.81
-1.65
-2.02
-0.51
0.32
-1.24

> <PUBCHEM_SHAPE_SELFOVERLAP>
1209.159

> <PUBCHEM_SHAPE_VOLUME>
335.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$