146153061
  -OEChem-06142410173D

 46 48  0     1  0  0  0  0  0999 V2000
   -7.4753   -1.6884    1.1162 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7333   -0.6691   -2.7117 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8602    2.4666   -1.2317 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4372    1.7864   -0.2500 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4582    1.2905    0.3350 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3967    0.0554   -0.0663 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8093   -1.0046   -0.6546 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5586   -0.6771   -0.8544 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3274    3.5552    0.7276 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4369    0.3326   -0.1608 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0944   -0.4472   -1.3948 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3524   -0.3080    0.8279 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0622   -1.5384   -1.1368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7581    1.2396    0.5012 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2916    1.0897    0.1096 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8191   -0.1967    0.4075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4034   -0.1084   -0.7669 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7777   -0.6262   -1.4880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6612   -0.3788    0.2280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3655    2.4627   -0.1081 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7109   -0.7982    1.4078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1631   -1.5292   -0.3807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4477    0.3292    1.1368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4515   -1.9715   -0.0807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7362   -0.1132    1.4369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2380   -1.2635    0.8281 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4430   -1.2894    2.2228 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7128    0.2313   -2.1693 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9997   -0.9032   -1.8112 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2245    0.1590    1.8143 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0845   -1.3624    0.9668 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4175   -2.2514   -0.3865 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8752   -2.0917   -2.0638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8392    1.2589    1.5948 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3339    0.8616    0.9771 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1201    1.9417   -0.4376 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0888    0.8568    0.2672 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9743   -0.6893   -0.5590 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6953   -0.9139    0.3506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5812   -2.1046   -1.0957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1012    1.2247    1.6421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9105    3.5214    1.6523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7142    4.4468    0.4364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8433   -2.8666   -0.5547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3487    0.4365    2.1455 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0922   -1.7251    2.9458 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 26  1  0  0  0  0
  2 18  2  0  0  0  0
  3 20  2  0  0  0  0
  4  5  2  0  0  0  0
  4 10  1  0  0  0  0
  5 10  1  0  0  0  0
  6  8  1  0  0  0  0
  6 14  1  0  0  0  0
  6 19  1  0  0  0  0
  7 13  1  0  0  0  0
  7 18  1  0  0  0  0
  7 39  1  0  0  0  0
  8 17  2  0  0  0  0
  9 20  1  0  0  0  0
  9 42  1  0  0  0  0
  9 43  1  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 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 16  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 15  1  0  0  0  0
 14 20  1  0  0  0  0
 14 34  1  0  0  0  0
 15 17  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 16 21  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 17 18  1  0  0  0  0
 19 22  2  0  0  0  0
 19 23  1  0  0  0  0
 21 27  3  0  0  0  0
 22 24  1  0  0  0  0
 22 40  1  0  0  0  0
 23 25  2  0  0  0  0
 23 41  1  0  0  0  0
 24 26  2  0  0  0  0
 24 44  1  0  0  0  0
 25 26  1  0  0  0  0
 25 45  1  0  0  0  0
 27 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146153061

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
35
1 -0.19
10 0.23
11 0.09
12 0.09
13 0.3
14 0.43
15 0.06
16 0.2
17 0.39
18 0.63
19 0.1
2 -0.57
20 0.57
21 -0.2
22 -0.15
23 -0.15
24 -0.15
25 -0.15
26 0.19
27 -0.18
3 -0.57
39 0.37
4 -0.21
40 0.15
41 0.15
42 0.37
43 0.37
44 0.15
45 0.15
46 0.18
5 -0.21
6 -0.43
7 -0.73
8 -0.49
9 -0.8

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 2 acceptor
1 27 hydrophobe
1 3 acceptor
1 7 donor
1 8 acceptor
1 9 donor
5 6 8 14 15 17 rings
6 19 22 23 24 25 26 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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>
08B61E6500000001

> <PUBCHEM_MMFF94_ENERGY>
55.6263

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.598

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18201715181131279506
10290309 65 17845377656671782774
10319926 262 18269277855227968230
10369192 42 16056881338262518772
11135609 201 15913323572543587010
11646440 116 17203608190680589928
11796584 16 10737294575645287972
12107698 1 18408885153041262616
12166972 35 17168146766861760324
12403259 118 18341049636472670724
12516196 113 18341342175569692879
13383668 254 16128363875061299441
13533116 47 17604435209967523364
13540713 4 17843977935329753933
13560911 43 18412826906828009312
13583140 156 18335973165084506100
13668630 136 15068623803048630498
13782708 43 16660914475785498130
14068700 675 17968098655089685533
14849402 71 18337951320618129824
14931854 50 11602815779613267488
15188451 53 17821447962940201934
16994733 274 12823002132985132954
17349148 13 17168157740455462183
1813 80 18114474447978922117
19315092 285 17241024540882002400
19377110 9 18409452466348965298
19784866 240 16515407365005212999
20721686 146 13398089556705614339
21033648 29 17988363655196260796
21150785 3 11239997854252509411
21267235 1 18342748412107318158
21304304 249 17603586339878362298
21307412 95 12901553424867653016
2132832 1 17531261568735895877
21756936 100 14907892790847885247
21792934 111 18341337725988803641
21987483 16 18119808277142185659
2215653 11 12324238382146764190
22224240 67 16917071074846139015
23559900 14 17697042435662950878
23845131 108 17406295243647854017
2838139 119 14333109902944025730
392239 28 18410018744733054155
393628 194 14402897073937301554
4058900 60 10519171208770209031
5104073 3 18057890143412794338
5265222 85 9294703421133427216
5385378 56 16988847147301065166
6004065 56 18198348541020636459
633830 44 13686005497541617942
9953998 17 17632576071824640499

> <PUBCHEM_SHAPE_MULTIPOLES>
506.75
20.58
2.34
1.68
22.57
1.95
-0.24
-10.51
14.45
-2.88
0.07
1.63
-0.54
-0.3

> <PUBCHEM_SHAPE_SELFOVERLAP>
1069.472

> <PUBCHEM_SHAPE_VOLUME>
285.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
