146152911
  -OEChem-06142410163D

 58 59  0     1  0  0  0  0  0999 V2000
   -0.8231   -1.4181    0.9152 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0508    0.9886    1.1512 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3524    0.4470   -0.9969 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4652    2.3421   -1.0728 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9615    2.4107    0.0653 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9898   -1.0750   -0.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6412    0.2639    0.0953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3335   -0.0551    1.0907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7963   -0.7992   -1.2776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8347   -0.0118    1.3705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2974   -0.7559   -0.9978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4912   -1.0638   -0.2985 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.1396    0.2527    0.3916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0549    0.3496   -0.7133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1607   -2.1152   -1.3618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4855    1.2999    1.4475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9409    0.4926   -0.8859 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1539    1.2259   -0.1903 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3004    0.7622   -0.0296 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7815    1.1671    0.4116 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7031    0.8236   -0.6136 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8617   -0.0671   -0.4212 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4981   -0.6095    0.8597 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1591   -1.9003    0.6254 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7008   -2.9551    0.4377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2734   -2.0660    0.3809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3586    1.2602   -0.2744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0548    0.9639    0.8082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8070   -0.2898    2.0229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6273   -1.5777   -2.0286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5244    0.1564   -1.7357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1477   -0.9641    1.8171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0018    0.7667    2.1219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7923   -0.5086   -1.9427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6412   -1.7557   -0.7034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4336   -0.7284    0.7875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2343    1.0842    0.0743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5522    0.6914   -1.6239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0800   -2.2984   -1.3957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4749   -1.8160   -2.3661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6190   -3.0813   -1.1208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1090    1.0247    2.4370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5721    1.3993    1.5508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0874    2.2856    1.1835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0003    0.6493   -0.6527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9029   -0.3673   -1.5614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5872    1.3786   -1.4241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0891   -2.3226    1.1537 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6581    0.2718   -1.9498 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5358    2.1310    0.8769 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7594    0.4347    1.2272 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7024    1.5702   -1.4173 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9166   -0.1482   -1.0743 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6415    0.0594   -1.1849 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1649   -0.8075   -0.8332 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7380   -0.7312    1.6397 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2285    0.1109    1.2468 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1813   -3.8907    0.2709 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 48  1  0  0  0  0
  2 19  2  0  0  0  0
  3 14  1  0  0  0  0
  3 19  1  0  0  0  0
  3 49  1  0  0  0  0
  4  5  2  0  0  0  0
  4 18  1  0  0  0  0
  5 18  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 12  1  0  0  0  0
  6 26  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 13  1  0  0  0  0
  7 27  1  0  0  0  0
  8 10  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 11  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
 13 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 17 46  1  0  0  0  0
 17 47  1  0  0  0  0
 18 20  1  0  0  0  0
 18 22  1  0  0  0  0
 19 21  1  0  0  0  0
 20 21  1  0  0  0  0
 20 50  1  0  0  0  0
 20 51  1  0  0  0  0
 21 52  1  0  0  0  0
 21 53  1  0  0  0  0
 22 23  1  0  0  0  0
 22 54  1  0  0  0  0
 22 55  1  0  0  0  0
 23 24  1  0  0  0  0
 23 56  1  0  0  0  0
 23 57  1  0  0  0  0
 24 25  3  0  0  0  0
 25 58  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146152911

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.68
12 0.28
14 0.3
18 0.23
19 0.57
2 -0.57
20 0.09
21 0.06
22 0.09
23 0.2
24 -0.2
25 -0.18
3 -0.73
4 -0.21
48 0.4
49 0.37
5 -0.21
58 0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 1 donor
1 2 acceptor
1 25 hydrophobe
1 3 donor
3 13 16 17 hydrophobe
6 6 7 8 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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>
08B61DCF00000001

> <PUBCHEM_MMFF94_ENERGY>
45.2731

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.523

> <PUBCHEM_SHAPE_FINGERPRINT>
10391435 84 12175609694744771109
10554248 39 18343017809335579132
10580692 12 18409446955794823300
10917259 128 16772677581621342905
10930396 42 15122927519010191554
11524674 6 16660363718637439275
11719270 70 17060625486306103542
12107183 9 18342740702467032810
12144603 126 18343865533565367468
12236239 1 18411418453200106595
12592606 108 18413106156726654342
13533116 47 18409446999720520368
13914758 101 17917433107662843497
14347424 109 18341893005125554552
14444916 359 16877947109550354795
1454969 45 11097857393265332057
15183329 4 17704080607017986592
15276724 80 18408602595554010732
15301273 46 16950281801998124617
1577012 14 18272370918664586244
15840311 113 17967817171243719021
19489759 90 16486983924396535699
20105231 36 16515408451674241546
20281389 69 18413107285823057265
20554085 129 16056875810792966694
21049683 271 8142074365029149135
21130935 74 18337390547395294178
21150785 3 10953744395828499146
21267235 1 12829492558702766541
21344244 181 17167865240857223554
21403212 168 18271524217286112935
21521721 280 9799691510625583148
21781051 124 14779267497505684248
22224240 67 16515681187115067625
2303208 19 17095527314081994514
23035841 295 11169907308313574285
23081809 10 18271804678745136828
23389318 12 8358249324864632977
23559900 14 16630241527931348217
23569943 247 18261946341659210786
2838139 119 17917996096830724529
28498 318 18261108543799474302
3004659 81 18201445792298164868
3009799 131 14979960272158893737
328311 84 17530685402777278450
34797466 226 15791736330397421582
4073 2 18117559750805092906
437795 51 17095523959422945242
44880568 143 14189306945377531481
59755656 215 16558760022220638221
59755656 520 18409163346873910055
6394761 36 18334014969161282779

> <PUBCHEM_SHAPE_MULTIPOLES>
487.81
25.07
2.19
1.29
6.75
0.44
-0.06
0.9
-4.31
5.36
0.12
-1.2
0.05
-2.41

> <PUBCHEM_SHAPE_SELFOVERLAP>
971.759

> <PUBCHEM_SHAPE_VOLUME>
286.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
