146152601
  -OEChem-06142410153D

 42 43  0     0  0  0  0  0  0999 V2000
   -5.8556   -1.5026   -0.1937 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8565    0.6675   -0.4107 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5127    2.0625   -1.3177 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1104    0.7860    1.9389 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2978   -0.0460    1.4986 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8103    0.1703   -1.0904 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3927   -0.3237    0.6291 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9748   -1.5170    0.1734 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2970    0.4128    0.5433 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8688    1.3852   -0.5043 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4262   -0.5125    0.2090 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0233    0.7465   -1.6036 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7840    0.1728    0.3531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5338    0.1555   -0.4129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3761    0.8872   -0.9882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5649    0.7107    0.3048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8390   -1.2179   -0.4622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6217   -0.2486    1.3845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8361    2.1049    0.7058 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8824   -0.7546    0.0514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0672   -2.2924   -1.1115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8520   -0.3374    0.4985 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7829   -1.5094   -0.1950 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2967    2.2021   -0.0444 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7475    1.8544   -0.9612 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3938   -1.3935    0.8648 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3091   -0.9004   -0.8102 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5723   -0.0559   -2.1062 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7719    1.5010   -2.3571 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9028    0.5584    1.3726 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8460    1.0379   -0.3166 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8678   -0.7741   -0.7279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6076   -1.0812    2.0970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6341    0.6822    1.9570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7733    2.4592    0.2640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0478    2.7955    0.3985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9135    2.1877    1.7951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2428   -2.6205   -0.4707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6630   -1.9704   -2.0763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6969   -3.1676   -1.3080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7730   -0.2800    1.0850 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5815   -2.1791   -0.4137 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  2 22  1  0  0  0  0
  3 15  2  0  0  0  0
  4  5  2  0  0  0  0
  4  9  1  0  0  0  0
  5  9  1  0  0  0  0
  6 12  1  0  0  0  0
  6 15  1  0  0  0  0
  6 32  1  0  0  0  0
  7  8  1  0  0  0  0
  7 16  1  0  0  0  0
  7 18  1  0  0  0  0
  8 17  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 13  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 20  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 16 19  1  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 18 33  1  0  0  0  0
 18 34  1  0  0  0  0
 19 35  1  0  0  0  0
 19 36  1  0  0  0  0
 19 37  1  0  0  0  0
 20 23  3  0  0  0  0
 21 38  1  0  0  0  0
 21 39  1  0  0  0  0
 21 40  1  0  0  0  0
 22 41  1  0  0  0  0
 23 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146152601

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.34
10 0.09
11 0.09
12 0.3
13 0.2
14 -0.09
15 0.72
16 -0.33
17 0.11
18 0.26
19 0.18
2 -0.34
20 -0.2
21 0.18
22 0.68
23 -0.18
3 -0.57
32 0.37
4 -0.21
42 0.18
5 -0.21
6 -0.73
7 0.31
8 -0.71
9 0.23

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 23 hydrophobe
1 3 acceptor
1 6 donor
1 8 acceptor
5 7 8 14 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
08B61C9900000001

> <PUBCHEM_MMFF94_ENERGY>
21.9977

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.372

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 16056594383466532202
10366900 7 17203343237683605933
10968037 39 11963391847128616699
11315181 36 18334299764063596640
11524674 6 17632573847142410214
11646440 116 12463572910840248882
11724838 91 14261346968683443893
12236239 1 18113903792252609237
12553582 1 17677034833183281360
12596602 18 18114185293046674521
12633257 1 17775003522277922112
12788726 201 17313656062540961281
13288520 33 17967816037292919244
13668630 136 17822009852337680499
13673619 4 18410293593451023980
14341114 176 18271805752772180640
15183329 4 18411983534138276522
15238133 3 17203059534093681264
15295992 7 16558459902875103042
15537594 2 16805314522481120226
15849732 13 18260265265367193303
17349148 13 18340208591881812645
1813 80 17386012745590449670
19489759 90 18413107260796597409
19784866 240 17530688718412955212
200 152 16443059504393122324
21033648 29 18059277799901317745
21150785 3 8286197233038455129
21267235 1 17822297889522830713
21344244 181 17386011633685160986
23035841 295 17530963579746672018
23559900 14 17773617055195290157
23569917 315 18342461486718279183
23622692 88 18342457045478072390
2838139 119 15410891860064354145
3004659 81 16877941663241477204
351380 180 16630813209510999465
351380 3 17530960298191126330
4072396 5 18407477761309649069
4325135 7 15068342302966767090
465052 167 17895488037031546659
5385378 56 13829861184263318036
559249 180 18334012818000235735
57724786 102 16128078058194100608
59755656 215 18341333310351414862
59755656 520 17489862748009592471

> <PUBCHEM_SHAPE_MULTIPOLES>
428.01
16.57
1.81
1.34
15.28
0.2
-0.07
6.2
-3.79
-0.77
0.4
0.2
-0.32
-0.06

> <PUBCHEM_SHAPE_SELFOVERLAP>
876.063

> <PUBCHEM_SHAPE_VOLUME>
248.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
