6176
  -OEChem-06042102323D

 45 46  0     1  0  0  0  0  0999 V2000
    1.6103   -2.3672   -0.0408 P   0  0  1  0  0  0  0  0  0  0  0  0
    4.2200   -1.2159    0.6872 P   0  0  2  0  0  0  0  0  0  0  0  0
    4.6127    1.3699   -0.6776 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1349    0.8398   -0.9737 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4334    3.5533    0.0915 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6989    2.9366    1.4792 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9831   -0.9452   -0.4908 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1040    1.7476   -0.4925 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8225   -1.9792    0.9542 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5023   -2.9984    0.9547 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0093   -3.2671   -1.1741 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7631    0.1662   -0.0136 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8907   -2.0490   -0.5250 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0955   -1.0447    1.8936 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4804    2.4714   -1.0201 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3997    2.0164    0.5771 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4759    0.9620   -1.8351 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3022    0.3235   -0.2662 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5851   -0.4587   -0.2625 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0713   -2.7204   -0.0246 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4630    2.2971    0.7688 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8936    1.8701    1.0208 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0224    1.2293   -0.2020 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3171    1.3640   -0.3473 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5692   -0.0112    0.4918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8761   -0.9855   -0.1016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6915    0.5953   -0.3481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7193   -2.0125   -0.0159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1666   -1.6873   -0.1076 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1368    2.3943    1.6773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9223    1.0690    1.7692 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7599    1.6151   -0.9142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7055    2.1765   -0.9726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1746   -0.4802    1.1404 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4252    0.2624    1.1155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8705    3.4588   -0.7710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2979    3.2743    2.2982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8180   -1.1860   -0.0438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3936   -3.0364    0.1110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2884   -3.4329    0.5697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0686   -2.5447   -0.0815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7777   -3.6841    0.0962 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3324   -2.9021   -0.3274 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7350    3.2740   -1.5231 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0536    2.7286    0.4118 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 12  1  0  0  0  0
  2 13  1  0  0  0  0
  2 14  2  0  0  0  0
  3 12  1  0  0  0  0
  3 15  1  0  0  0  0
  3 16  1  0  0  0  0
  3 17  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 27  2  0  0  0  0
 10 40  1  0  0  0  0
 13 43  1  0  0  0  0
 15 44  1  0  0  0  0
 16 45  1  0  0  0  0
 18 24  1  0  0  0  0
 18 26  1  0  0  0  0
 18 27  1  0  0  0  0
 19 27  1  0  0  0  0
 19 29  2  0  0  0  0
 20 29  1  0  0  0  0
 20 41  1  0  0  0  0
 20 42  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
 26 28  2  0  0  0  0
 26 38  1  0  0  0  0
 28 29  1  0  0  0  0
 28 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6176

> <PUBCHEM_CONFORMER_RMSD>
1.2

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
50
178
15
100
259
18
247
223
59
198
105
36
133
255
54
286
128
150
48
92
144
229
126
244
277
232
170
135
189
278
44
168
31
124
270
272
8
138
266
188
123
216
211
302
32
91
85
241
14
231
72
239
140
22
26
164
263
192
280
37
225
46
109
21
230
252
163
61
151
208
183
94
154
285
35
30
108
233
81
199
38
111
288
147
7
27
269
207
296
145
210
251
9
237
142
185
101
11
79
249
96
112
287
63
261
256
76
68
245
250
5
74
146
84
246
2
33
106
295
194
273
172
202
60
119
205
88
114
136
115
104
167
159
157
97
40
209
75
236
265
28
234
156
191
184
148
12
254
155
220
80
57
197
19
257
219
99
66
70
149
279
129
281
125
58
62
116
176
118
206
23
271
53
39
214
16
195
262
89
102
297
71
186
43
248
55
218
93
78
190
187
132
171
25
221
196
283
90
69
226
182
152
173
6
166
238
299
180
3
73
103
253
179
86
193
120
200
212
203
300
49
158
153
294
275
87
4
67
83
201
228
10
217
258
29
95
304
240
162
274
204
45
290
17
306
177
284
165
175
160
34
215
13
289
110
20
56
127
141
243
121
305
298
268
137
235
139
242
130
42
161
24
227
301
122
51
65
117
113
222
98
282
276
52
224
47
143
131
303
64
291
41
264
77
134
260
181
174
169
107
82
213
293
292
267

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
39
1 1.51
10 -0.77
11 -0.7
12 -0.54
13 -0.77
14 -0.7
15 -0.77
16 -0.77
17 -0.7
18 -0.47
19 -0.66
2 1.51
20 -0.85
21 0.28
22 0.28
23 0.28
24 0.58
25 0.28
26 -0.04
27 0.84
28 -0.14
29 0.49
3 1.51
36 0.4
37 0.4
38 0.15
39 0.15
4 -0.56
40 0.5
41 0.4
42 0.4
43 0.5
44 0.5
45 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 13 acceptor
1 14 acceptor
1 15 acceptor
1 16 acceptor
1 17 acceptor
1 19 donor
1 20 donor
1 4 acceptor
1 5 acceptor
1 5 donor
1 6 acceptor
1 6 donor
1 8 acceptor
4 3 15 16 17 anion
5 4 21 22 23 24 rings
6 18 19 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>
0000182000000001

> <PUBCHEM_MMFF94_ENERGY>
-0.8968

> <PUBCHEM_FEATURE_SELFOVERLAP>
91.476

> <PUBCHEM_SHAPE_FINGERPRINT>
11135609 187 18118688948393335276
11488393 25 17130728075656032102
11578080 2 17750223713001672525
12788726 201 18343310279180601576
1361 2 17897169232912456196
14787075 74 18335700572068852235
14790565 3 18410012164869413303
15196674 1 18408882940837510903
15927050 60 17478045424773225004
17349148 13 17895480241191085770
17492 89 18339642231445218462
17909252 39 17774452555811524534
18681886 176 18411414000047222554
21623110 236 18410017606925293409
23559900 14 18054787278275140494
3004659 81 18260546697452246478
329604 57 18408602591047234403
350125 39 18410007716037707578
392239 28 18410293584059451131
463206 1 18196650920563198335
5283173 99 18042114367720650717
5312544 6 18261959651899347980
5486654 2 18337676428886721998
6669772 16 17837768190099281096
9709674 26 18055070956654528423

> <PUBCHEM_SHAPE_MULTIPOLES>
511.24
13.47
3.95
1.15
0.27
0.11
0.1
2.91
-1.44
0
0.35
-1.28
-0.16
-1.16

> <PUBCHEM_SHAPE_SELFOVERLAP>
1016.09

> <PUBCHEM_SHAPE_VOLUME>
304.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
