146149742
  -OEChem-06142410133D

 40 41  0     1  0  0  0  0  0999 V2000
   -1.6288    1.9348   -0.9443 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6209    2.8272   -0.9652 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6988    2.2604    0.9305 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2011   -1.2993    1.6174 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2477   -0.5826   -0.3274 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5354   -2.3023   -0.3806 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -2.1235   -1.4132 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5957   -0.5603    0.1904 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4580    0.5327   -0.4738 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6444   -1.1503   -0.3524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2381   -1.9468    0.0259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8710    0.5423    0.1455 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3807   -1.2580    0.4481 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1419   -0.8589   -0.3508 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2485    0.2051   -0.5087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8349    1.9263   -0.3602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7168   -1.9471    0.2733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4485   -0.8273    0.3396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1535   -0.9547    0.4399 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0504    0.6217    0.7256 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6697    1.9411    0.5429 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1769    3.0194    0.3975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5316   -0.3410    1.2656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5485    0.3006   -1.5447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7598   -2.6508    0.7180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0591   -2.3347   -0.9852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5402    1.1182   -0.5053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8630    1.0467    1.1195 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4534   -0.6370    1.3489 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2536   -2.2867    0.8109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1102   -0.3662   -1.3107 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2399    0.1728   -0.7090 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0474   -1.5014   -1.2350 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4657    0.9465   -0.7110 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9059    0.2240   -1.3890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2047   -2.9085    0.4047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5130   -0.9004    0.5423 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4017    0.6449    1.6086 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8309   -0.1203    0.9320 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6268    3.9760    0.2683 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2 16  1  0  0  0  0
  3 16  1  0  0  0  0
  4 19  2  0  0  0  0
  5  8  1  0  0  0  0
  5 19  1  0  0  0  0
  5 31  1  0  0  0  0
  6  7  2  0  0  0  0
  6 10  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 23  1  0  0  0  0
  9 12  1  0  0  0  0
  9 16  1  0  0  0  0
  9 24  1  0  0  0  0
 10 13  1  0  0  0  0
 10 15  1  0  0  0  0
 11 17  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 12 18  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 13 14  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 14 19  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 15 20  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 17 18  2  0  0  0  0
 17 36  1  0  0  0  0
 18 37  1  0  0  0  0
 20 21  1  0  0  0  0
 20 38  1  0  0  0  0
 20 39  1  0  0  0  0
 21 22  3  0  0  0  0
 22 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146149742

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.34
10 0.23
11 0.14
12 0.14
13 0.09
14 0.06
15 0.09
16 1.02
17 -0.29
18 -0.29
19 0.57
2 -0.34
20 0.2
21 -0.2
22 -0.18
3 -0.34
31 0.37
36 0.15
37 0.15
4 -0.57
40 0.18
5 -0.73
6 -0.21
7 -0.21
8 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 22 hydrophobe
1 4 acceptor
1 5 donor
6 8 9 11 12 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
-1

> <PUBCHEM_CONFORMER_ID>
08B6116E00000002

> <PUBCHEM_MMFF94_ENERGY>
25.2037

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18115865204969232133
11405975 8 18267584611553058266
11595378 159 17749374958527948320
12107183 9 17395286919527500434
12390115 104 17981052912600509801
12403259 415 18411422769758329278
12596602 18 17531515568706274872
12616971 3 14692562179028403478
12769317 202 18059287760600234192
12916748 109 18260552212026912723
13402501 40 18337950203404276520
14251757 17 18271801302916991512
14739800 52 18188193382521620280
14790565 3 17690843363710785441
15196674 1 18337390448441909908
15961568 22 18334294314388681172
17349148 13 16732710436535507663
17844677 252 18340493270345203426
20300324 65 18335144159477460191
21315763 129 18409444766010296858
21315764 268 18335978688660212308
21623110 236 18411986862041812753
2297311 6 18339091402000289319
23559900 14 18053380998856511710
245318 6 17317057058839668220
2916195 48 18334572460416940880
34797466 226 18202568358276599311
4214541 1 18337675187493714167
445580 44 16226035683099597644
46194498 28 18130798832739404398
497634 4 17989216932058985355
5104073 3 18335703793404711434
5281201 14 18271249318215477990
633830 44 18339634521788771398
90127 26 18335430023641787274

> <PUBCHEM_SHAPE_MULTIPOLES>
410.12
15.16
3.09
0.98
11.12
1.58
0.03
4.96
1.02
1.61
-0.36
0.26
-0.06
1.87

> <PUBCHEM_SHAPE_SELFOVERLAP>
833.824

> <PUBCHEM_SHAPE_VOLUME>
237.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
