154879075
  -OEChem-06142410183D

 47 49  0     1  0  0  0  0  0999 V2000
    1.3425    0.7054   -1.3239 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3881   -0.2755   -1.7525 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4836    1.6504   -0.9956 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0780    2.1216    0.0815 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7584    1.2282    0.8618 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6488   -0.2879    0.5906 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5847   -0.4975   -0.0816 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8570   -0.4190    1.5966 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7360   -0.4972   -1.4220 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5340    0.8171   -0.2705 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1231    0.7565   -0.7754 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0605   -0.3784    0.4504 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0939    1.0318    0.3187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6742    1.2088    0.6758 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5026   -1.4810   -0.5135 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6539    0.9717   -0.1663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2384   -0.2016    0.8594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3428    2.2334    1.5867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1015   -0.3110   -0.7564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5397   -0.3853   -0.8398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5595   -0.3482    1.6731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2836   -0.4319    0.3141 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0529   -2.6359    0.2084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4795   -0.4286   -1.8796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7523   -0.5643    0.7652 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5027   -3.5819    0.7950 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9278   -0.2238   -1.2260 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9837    1.4844   -1.5859 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3012   -0.7692    1.1389 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9112   -0.0907    1.0835 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2652    2.0265    0.7485 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2044    0.3042    1.1315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8664    1.5278   -0.3566 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2588   -1.0913   -1.2054 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6566   -1.8077   -1.1288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7222   -0.8906    0.1787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0318   -0.5548    1.8774 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1161    1.3756    1.8014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2271    1.9596    2.6412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4112    2.3301    1.3711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8895    3.2223    1.4538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0696   -0.3254    2.6597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3134   -0.4136   -2.9471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4195    0.2585    0.4954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4634   -0.4750    1.8145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2426   -1.5259    0.5939 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9017   -4.4209    1.3155 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  2  0  0  0  0
  2 19  2  0  0  0  0
  3  4  2  0  0  0  0
  3 10  1  0  0  0  0
  4 10  1  0  0  0  0
  5 14  1  0  0  0  0
  5 16  1  0  0  0  0
  5 38  1  0  0  0  0
  6 17  1  0  0  0  0
  6 19  1  0  0  0  0
  6 21  1  0  0  0  0
  7  9  1  0  0  0  0
  7 22  1  0  0  0  0
  7 25  1  0  0  0  0
  8 21  2  0  0  0  0
  8 22  1  0  0  0  0
  9 24  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 15  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 16  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 33  1  0  0  0  0
 15 23  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 39  1  0  0  0  0
 18 40  1  0  0  0  0
 18 41  1  0  0  0  0
 19 20  1  0  0  0  0
 20 22  2  0  0  0  0
 20 24  1  0  0  0  0
 21 42  1  0  0  0  0
 23 26  3  0  0  0  0
 24 43  1  0  0  0  0
 25 44  1  0  0  0  0
 25 45  1  0  0  0  0
 25 46  1  0  0  0  0
 26 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
154879075

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.57
10 0.23
11 0.09
12 0.09
13 0.06
14 0.3
15 0.2
16 0.57
17 0.3
19 0.72
2 -0.57
20 -0.09
21 0.45
22 -0.03
23 -0.2
24 0.14
25 0.26
26 -0.18
3 -0.21
38 0.37
4 -0.21
42 0.06
43 0.15
47 0.18
5 -0.73
6 -0.42
7 0.31
8 -0.58
9 -0.71

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 acceptor
1 26 hydrophobe
1 5 donor
1 9 acceptor
5 7 9 20 22 24 rings
6 6 8 19 20 21 22 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
-1

> <PUBCHEM_CONFORMER_ID>
093B446300000002

> <PUBCHEM_MMFF94_ENERGY>
36.7308

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.639

> <PUBCHEM_SHAPE_FINGERPRINT>
10066227 49 18334011662132053682
10319926 262 15195566814131851043
106641 1 9727630623112584541
11315181 36 15841280345593069049
11524674 6 18114744936287137659
117089 54 17977669707054486794
11719270 70 15913336796747976420
12516196 113 14764635230500220385
12838862 33 15841550735628453489
13288520 33 15841278133959276465
13533116 47 18411981365321677288
13668630 136 18040436585927499610
13914758 101 18410293575596045017
14068700 675 17418376912845358040
14118638 360 18411144628473403272
14347332 77 18272090444769099128
14444916 359 17095251298214816475
14840074 17 18273216417320731062
15119646 104 18201722829856545566
15183329 4 17846503655499373004
15188451 53 18201996587314835682
15510794 2 17603587456606243314
15840311 113 9943806694975891866
20105231 36 16009038276419178617
2026 5 18189611645253751002
21267235 1 16558193834373266509
21344244 181 17967535662492975682
22061861 79 18113056034965763318
22224240 67 12175623975321288333
23081809 10 18271816713476024440
23198884 109 17748823025603724789
23522609 53 17772781413769340568
23559900 14 18262798608977715041
23569943 247 18341609266010619363
25269216 80 14057303998673043563
3009799 131 18260546770351094113
335352 9 16128661865057323609
34797466 226 17312823814438901084
3545911 37 16153701055460930817
406291 66 18269553837490795882
4098825 35 18260543377732807205
474113 269 18130217156137689678
513202 73 18339359652514012180
559249 180 16845293882659762981
59755656 215 16949997028444391578
67856867 119 16271362049596769057
9555976 147 17415566402933139688
9962374 69 18410845574290398190

> <PUBCHEM_SHAPE_MULTIPOLES>
488.46
24.42
2.29
1.53
11.84
1.13
0.15
14.24
1.6
7.35
-0.66
-2.16
-0.01
-1.82

> <PUBCHEM_SHAPE_SELFOVERLAP>
1017.815

> <PUBCHEM_SHAPE_VOLUME>
271.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
