146149755
  -OEChem-06142410133D

 44 47  0     1  0  0  0  0  0999 V2000
    1.9549   -2.6656   -0.7847 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.4091    2.2599   -1.8200 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9700    0.9118   -0.7778 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7185    1.7079    2.0752 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5460    2.3057    1.3650 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4767   -0.0023    0.3147 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0332   -0.0563    0.0666 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8098    0.7462    1.6488 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2223    1.0440    1.1325 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2196    0.3536   -1.3889 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0426    1.2636   -1.7113 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7444   -1.4315    0.3835 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7046    1.4640   -0.9249 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8748   -1.8088    1.3830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3450    1.0290    0.0630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6674    1.7182   -0.2299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7708    1.2773    0.6846 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3752   -3.1286    1.1875 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8816   -3.7097    0.0459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4439   -0.0187    0.3785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4856    0.1242   -0.7327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1131   -1.1658   -1.0489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6286   -2.2180   -1.3098 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5259   -0.9973    0.3377 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8102    0.1043    2.5377 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2095    1.6333    1.8708 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3423    2.0590    0.7379 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0237    0.8579    1.8536 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1762   -0.5365   -2.0274 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1812    0.8427   -1.5708 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7001    1.1563   -2.7453 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2925    2.3169   -1.5413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0155    1.2467    1.0825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4931   -0.0457   -0.0480 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6020   -1.1759    2.2177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9661    1.5386   -1.2700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5339    2.8055   -0.1459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3211   -3.6261    1.8500 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6723   -4.6973   -0.3404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9316   -0.4138    1.2802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6981   -0.7718    0.0952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0220    0.5298   -1.6390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2571    0.8422   -0.4298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0858   -3.1516   -1.5411 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 19  1  0  0  0  0
  2 13  2  0  0  0  0
  3  6  1  0  0  0  0
  3 11  1  0  0  0  0
  3 13  1  0  0  0  0
  4  5  2  0  0  0  0
  4 17  1  0  0  0  0
  5 17  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 12  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 24  1  0  0  0  0
  8  9  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 11  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 18  1  0  0  0  0
 14 35  1  0  0  0  0
 15 16  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 16 17  1  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
 17 20  1  0  0  0  0
 18 19  2  0  0  0  0
 18 38  1  0  0  0  0
 19 39  1  0  0  0  0
 20 21  1  0  0  0  0
 20 40  1  0  0  0  0
 20 41  1  0  0  0  0
 21 22  1  0  0  0  0
 21 42  1  0  0  0  0
 21 43  1  0  0  0  0
 22 23  3  0  0  0  0
 23 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146149755

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.08
11 0.3
12 -0.12
13 0.57
14 -0.15
15 0.06
16 0.09
17 0.23
18 -0.15
19 -0.11
2 -0.57
20 0.09
21 0.2
22 -0.2
23 -0.18
3 -0.59
35 0.15
38 0.15
39 0.15
4 -0.21
44 0.18
5 -0.21
6 0.39

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 2 acceptor
1 23 hydrophobe
4 6 7 8 9 rings
5 1 12 14 18 19 rings
7 3 6 7 8 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
08B6117B00000001

> <PUBCHEM_MMFF94_ENERGY>
40.9145

> <PUBCHEM_FEATURE_SELFOVERLAP>
29.727

> <PUBCHEM_SHAPE_FINGERPRINT>
10064457 181 18340779169401674568
11118852 30 18341887498386780351
12553582 1 18041295287102505181
12596599 1 18126284134568413223
12778500 126 17480890539885502585
12788726 201 17907026423110849494
13583140 156 17916009188450007409
13631057 29 18201150040443954125
14178342 30 18411420579177627201
14787075 74 17915734469240329129
14863182 85 18408605859454179638
15219462 58 17557390277127161825
15537594 2 18342749516061794411
16114785 44 14607528535454259497
17138139 8 18124585634006507847
17349148 13 18260827120415118921
17492 54 17822863090324062500
192875 21 18187077395151512585
20028762 73 18412536596792457334
20511986 3 18269260306239711413
20645477 70 17458069261254319761
20681651 13 18129381501984547753
20691752 17 17968956179453896334
21033648 29 14404614330415536177
21054139 6 18411415137343059534
21315764 371 18343579668119354225
21860390 5 14707494762161226182
23559900 14 16915953846283178957
238 59 17822291348751940549
3052486 1 18188213237976373114
3060560 45 18113628888960808316
3797600 57 17632003200237705243
439807 62 17751633485268831947
463206 1 18125432275540846815
6287921 2 18198347247507694559
81228 2 18046050821511816114

> <PUBCHEM_SHAPE_MULTIPOLES>
456.37
9.78
3.54
1.76
11.35
3.16
0.1
0.3
-2.4
0.63
0.26
-0.2
-0.56
-1.88

> <PUBCHEM_SHAPE_SELFOVERLAP>
944.993

> <PUBCHEM_SHAPE_VOLUME>
262.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
