6133
  -OEChem-06042102323D

 44 45  0     1  0  0  0  0  0999 V2000
    1.6103   -2.3667   -0.0430 P   0  0  1  0  0  0  0  0  0  0  0  0
    4.2196   -1.2152    0.6861 P   0  0  2  0  0  0  0  0  0  0  0  0
    4.6114    1.3720   -0.6762 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1360    0.8403   -0.9728 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4354    3.5530    0.0950 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7007    2.9342    1.4820 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9826   -0.9444   -0.4917 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1059    1.7901   -0.5008 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8224   -1.9792    0.9524 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5025   -2.9992    0.9519 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0096   -3.2654   -1.1771 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0045   -2.7055   -0.0243 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7622    0.1674   -0.0133 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8906   -2.0469   -0.5268 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0950   -1.0449    1.8927 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4788    2.4735   -1.0176 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3982    2.0176    0.5792 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4748    0.9655   -1.8340 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3031    0.3225   -0.2659 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5514   -0.4490   -0.2626 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4646    2.2962    0.7710 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8950    1.8684    1.0226 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0212    1.2294   -0.2007 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3184    1.3634   -0.3460 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5684   -0.0115    0.4919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6782    0.6432   -0.3537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9042   -0.9990   -0.1022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7483   -2.0293   -0.0170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2017   -1.7804   -0.0992 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1352    2.3927    1.6797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9236    1.0661    1.7699 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7586    1.6162   -0.9126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7037    2.1777   -0.9712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1781   -0.4821    1.1363 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4231    0.2607    1.1180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8715    3.4590   -0.7683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2999    3.2711    2.3013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8459   -1.2040   -0.0433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5445   -0.2420   -0.3232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4003   -3.0471    0.1096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2880   -3.4337    0.5665 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3326   -2.9001   -0.3301 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7331    3.2766   -1.5199 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0517    2.7304    0.4146 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  1 11  2  0  0  0  0
  2  9  1  0  0  0  0
  2 13  1  0  0  0  0
  2 14  1  0  0  0  0
  2 15  2  0  0  0  0
  3 13  1  0  0  0  0
  3 16  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  2  0  0  0  0
  4 23  1  0  0  0  0
  4 24  1  0  0  0  0
  5 21  1  0  0  0  0
  5 36  1  0  0  0  0
  6 22  1  0  0  0  0
  6 37  1  0  0  0  0
  7 25  1  0  0  0  0
  8 26  2  0  0  0  0
 10 41  1  0  0  0  0
 12 29  2  0  0  0  0
 14 42  1  0  0  0  0
 16 43  1  0  0  0  0
 17 44  1  0  0  0  0
 19 24  1  0  0  0  0
 19 26  1  0  0  0  0
 19 27  1  0  0  0  0
 20 26  1  0  0  0  0
 20 29  1  0  0  0  0
 20 39  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 30  1  0  0  0  0
 22 24  1  0  0  0  0
 22 31  1  0  0  0  0
 23 25  1  0  0  0  0
 23 32  1  0  0  0  0
 24 33  1  0  0  0  0
 25 34  1  0  0  0  0
 25 35  1  0  0  0  0
 27 28  2  0  0  0  0
 27 38  1  0  0  0  0
 28 29  1  0  0  0  0
 28 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6133

> <PUBCHEM_CONFORMER_RMSD>
1.2

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
40
164
89
151
29
230
122
293
106
186
247
149
39
97
228
120
246
187
225
23
159
265
169
82
63
162
229
287
153
147
27
19
235
272
90
154
268
259
132
172
165
195
102
101
193
105
9
88
245
239
113
171
278
194
284
42
115
237
178
148
167
174
46
203
150
67
94
84
261
134
211
83
152
213
2
190
92
221
25
51
32
170
8
117
288
4
130
177
234
10
220
125
300
250
76
52
112
216
87
119
124
18
137
206
242
286
144
160
93
244
121
253
257
173
56
15
111
146
13
241
109
233
215
78
68
70
214
53
20
267
296
31
133
127
24
273
219
269
249
5
297
116
59
26
254
65
176
156
231
57
294
74
157
131
199
71
96
240
217
91
223
33
238
202
196
188
108
191
227
30
66
292
290
17
136
163
185
274
61
28
298
179
271
43
158
141
205
48
222
183
281
197
36
155
16
118
289
126
85
104
44
262
270
256
243
128
41
6
138
3
209
182
283
49
201
280
166
260
255
7
110
142
139
86
181
50
77
161
22
79
107
248
204
252
175
168
80
99
208
47
180
251
210
95
21
98
218
38
232
285
207
276
72
263
264
81
212
192
45
226
55
299
58
54
301
37
129
64
258
14
34
114
189
295
35
279
62
75
69
224
123
143
277
282
145
291
12
103
275
266
236
135
11
140
184
60
73
198
200
100

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
38
1 1.51
10 -0.77
11 -0.7
12 -0.57
13 -0.54
14 -0.77
15 -0.7
16 -0.77
17 -0.77
18 -0.7
19 -0.47
2 1.51
20 -0.49
21 0.28
22 0.28
23 0.28
24 0.58
25 0.28
26 0.69
27 -0.04
28 -0.14
29 0.62
3 1.51
36 0.4
37 0.4
38 0.15
39 0.37
4 -0.56
40 0.15
41 0.5
42 0.5
43 0.5
44 0.5
5 -0.68
6 -0.68
7 -0.55
8 -0.57
9 -0.54

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

> <PUBCHEM_PHARMACOPHORE_FEATURES>
18
1 10 acceptor
1 11 acceptor
1 12 acceptor
1 14 acceptor
1 15 acceptor
1 16 acceptor
1 17 acceptor
1 18 acceptor
1 20 donor
1 4 acceptor
1 5 acceptor
1 5 donor
1 6 acceptor
1 6 donor
1 8 acceptor
4 3 16 17 18 anion
5 4 21 22 23 24 rings
6 19 20 26 27 28 29 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <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>
3

> <PUBCHEM_CONFORMER_ID>
000017F500000001

> <PUBCHEM_MMFF94_ENERGY>
-7.4384

> <PUBCHEM_FEATURE_SELFOVERLAP>
91.435

> <PUBCHEM_SHAPE_FINGERPRINT>
11135609 187 18118970427649182468
11488393 25 17130726976149711550
11578080 2 17750223717301901581
12788726 201 18343029912379280296
1361 2 17897168137701083460
14787075 74 18335419097076317331
14790565 3 18410293639840862199
15196674 1 18408882940826961391
15927050 60 17478326899739386156
17349148 13 17967538934740647986
17492 89 18339642231455767966
18681886 176 18411414004342189850
21623110 236 18410017606925286913
23559900 14 18054787282559558262
3004659 81 18260546697452252990
329604 57 18408602591041966139
350125 39 18410007716042995298
392239 28 18410293584059451131
463206 1 18196650920563198351
5104073 3 18408040706155837441
5283173 99 18042114372020886261
5312544 6 18261959651909884484
5486654 2 18337676428881453742
6669772 16 17837486715127851688
9709674 26 18055070956680908687

> <PUBCHEM_SHAPE_MULTIPOLES>
510.35
13.42
3.96
1.15
0.11
0.13
0.1
2.79
-1.43
0.06
0.34
-1.27
-0.16
-1.15

> <PUBCHEM_SHAPE_SELFOVERLAP>
1014.079

> <PUBCHEM_SHAPE_VOLUME>
303.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
