3035550
  -OEChem-08092309373D

 46 47  0     0  0  0  0  0  0999 V2000
   -3.8316   -0.1541    1.0270 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9186   -0.7582   -1.1998 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0218    1.6434    0.5610 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4226    1.3391    0.5631 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7382    1.7525   -2.2019 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.4691    0.0247   -1.7299 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2402   -1.8648   -0.3079 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7428    1.1807    0.5757 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5519    0.6488   -1.6381 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.0708    0.9434    0.0860 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0972    1.7294    1.0583 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.1276    2.4488    1.9437 N   0  5  0  0  0  0  0  0  0  0  0  0
   -1.4978   -2.7697    0.4801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3661   -3.6820   -0.0050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8689   -3.3448    0.1087 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0176   -3.1363    0.3375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0203   -2.4424    0.5524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3707    3.2738   -0.1279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8439    3.1727   -0.1272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9296   -1.0403   -0.0092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8512    1.9419    0.3818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5435    1.7893    0.3829 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4279   -1.1554   -0.2218 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6068    0.0844   -0.8674 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5012   -1.6728    0.5290 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8123    0.7788   -0.7656 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7065   -0.9784    0.6307 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8622    0.2474   -0.0166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4333   -2.6512    1.5685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3876   -1.7731    0.0412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4475   -3.8158   -1.0912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4782   -4.6738    0.4495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9937   -4.3347    0.5631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9189   -3.4805   -0.9788 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7616   -3.8680    0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1039   -3.0336    1.4258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0466   -2.3998    1.6481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9804   -2.8646    0.2351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7572    3.4458   -1.1367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7159    4.0715    0.5363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3971    3.9180    0.5372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4371    3.2919   -1.1356 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5363   -1.5457   -0.9595 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4289   -2.6222    1.0527 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9641    1.7360   -1.2598 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5192   -1.4007    1.2163 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 20  1  0  0  0  0
  2 20  2  0  0  0  0
  3 21  2  0  0  0  0
  4 22  2  0  0  0  0
  5  9  1  0  0  0  0
  6  9  2  0  0  0  0
  7 16  1  0  0  0  0
  7 23  1  0  0  0  0
  7 43  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 24  1  0  0  0  0
 10 11  2  0  0  0  0
 10 28  1  0  0  0  0
 11 12  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 14 16  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
 15 17  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 16 35  1  0  0  0  0
 16 36  1  0  0  0  0
 17 20  1  0  0  0  0
 17 37  1  0  0  0  0
 17 38  1  0  0  0  0
 18 19  1  0  0  0  0
 18 21  1  0  0  0  0
 18 39  1  0  0  0  0
 18 40  1  0  0  0  0
 19 22  1  0  0  0  0
 19 41  1  0  0  0  0
 19 42  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  2  0  0  0  0
 25 44  1  0  0  0  0
 26 28  2  0  0  0  0
 26 45  1  0  0  0  0
 27 28  1  0  0  0  0
 27 46  1  0  0  0  0
M  CHG  4   5  -1   9   1  11   1  12  -1
M  END
> <PUBCHEM_COMPOUND_CID>
3035550

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.19
10 -0.5
11 0.69
12 -0.37
16 0.37
17 0.06
18 0.06
19 0.06
2 -0.57
20 0.66
21 0.57
22 0.57
23 0.1
24 0.13
25 -0.15
26 -0.15
27 -0.15
28 0.18
3 -0.57
4 -0.57
43 0.4
44 0.15
45 0.15
46 0.15
5 -0.52
6 -0.52
7 -0.87
8 -0.08
9 0.91

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 5 anion
1 6 acceptor
1 7 cation
1 7 donor
4 13 14 15 17 hydrophobe
5 8 18 19 21 22 rings
6 23 24 25 26 27 28 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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>
002E519E00000001

> <PUBCHEM_MMFF94_ENERGY>
70.0438

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.903

> <PUBCHEM_SHAPE_FINGERPRINT>
11135609 187 18264761074974142517
11370993 70 18264774246936608503
11513181 2 18272654498028683967
12107183 9 18118113685280275930
12633257 1 16298683727634615075
12788726 201 18047774846479274095
12978246 48 18262247633703707827
13617811 41 18337102364397384137
14251764 75 18056206761183250073
14394314 77 18340491080629775273
15003188 8 18115025195581894437
16120349 306 18261107444056004931
20511986 3 18187634778700503441
20739085 24 17968665900184664782
23559900 14 18056764217667972206
5048184 11 18337682897344710023
5104073 3 18259979375528573858
653340 110 18410570725561547370
7064713 232 18335421240338480910
7288768 16 17968385559121830011
9981440 41 18334582343227172419

> <PUBCHEM_SHAPE_MULTIPOLES>
511.12
14.07
4.6
1.26
8.32
1.72
0.32
-10.19
-4.71
-4.15
-0.69
1.17
-0.66
0.58

> <PUBCHEM_SHAPE_SELFOVERLAP>
1065.538

> <PUBCHEM_SHAPE_VOLUME>
290

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
