146149776
  -OEChem-07222402333D

 49 52  0     1  0  0  0  0  0999 V2000
    3.4124   -2.7422    0.4262 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9957   -0.4652   -2.4498 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2481    0.7563    1.2419 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4087    0.3828   -0.8078 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0469    0.6680    0.4655 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0914   -1.2348    0.9394 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9890   -2.5732   -0.1948 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1209   -2.7721    0.6731 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5336    0.6073   -1.7189 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7171    0.7330    0.5851 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0381   -0.3317    0.1629 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6744   -0.3523   -1.3339 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8153   -0.2201    1.0936 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9555    2.0886   -1.7086 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1068    2.2201    0.6953 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2131    2.9200   -0.6608 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8380   -1.5976    0.5149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7760   -0.1858   -1.2687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8378   -0.4604   -0.2347 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2481    0.1290    0.9209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0645   -1.0772   -0.8856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1345   -1.4317    0.1033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7056   -0.3268    0.9274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3533    0.7573    0.0639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9435    1.8193    0.8894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4266    2.6894    1.5607 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2340    0.3552   -2.7433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1539    0.5801    1.2276 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3433   -1.3672   -1.5967 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5578   -0.1567   -1.9555 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1203    0.0644    2.1091 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3584   -1.2156    1.1872 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7442    2.5231   -2.6946 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0376    2.1936   -1.5800 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0342    2.3479    1.2630 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3409    2.7428    1.2834 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1994    3.1257   -1.0298 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6983    3.8956   -0.5429 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9071    1.6671    0.3612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1042    0.4884    0.2424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4363   -1.1411    0.5241 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8089   -1.8892    1.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4736   -0.4073   -1.6513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7645   -1.9851   -1.4280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9280    0.1098    1.5661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4586   -0.7271    1.6208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1258    0.3128   -0.5748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6132    1.2105   -0.6046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8551    3.4612    2.1564 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  2  0  0  0  0
  2 18  2  0  0  0  0
  3 20  2  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 18  1  0  0  0  0
  5 11  1  0  0  0  0
  5 20  1  0  0  0  0
  5 39  1  0  0  0  0
  6 17  1  0  0  0  0
  6 20  1  0  0  0  0
  6 42  1  0  0  0  0
  7  8  2  0  0  0  0
  7 22  1  0  0  0  0
  8 22  1  0  0  0  0
  9 12  1  0  0  0  0
  9 14  1  0  0  0  0
  9 27  1  0  0  0  0
 10 13  1  0  0  0  0
 10 15  1  0  0  0  0
 10 28  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 17  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 16  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 16  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 18 19  1  0  0  0  0
 19 21  1  0  0  0  0
 19 40  1  0  0  0  0
 19 41  1  0  0  0  0
 21 22  1  0  0  0  0
 21 43  1  0  0  0  0
 21 44  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 45  1  0  0  0  0
 23 46  1  0  0  0  0
 24 25  1  0  0  0  0
 24 47  1  0  0  0  0
 24 48  1  0  0  0  0
 25 26  3  0  0  0  0
 26 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146149776

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.57
10 0.3
11 0.36
17 0.57
18 0.57
19 0.06
2 -0.57
20 0.69
21 0.09
22 0.23
23 0.09
24 0.2
25 -0.2
26 -0.18
3 -0.57
39 0.37
4 -0.66
42 0.37
49 0.18
5 -0.73
6 -0.49
7 -0.21
8 -0.21
9 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 2 acceptor
1 26 hydrophobe
1 3 acceptor
1 5 donor
1 6 donor
5 5 6 11 17 20 rings
6 4 9 10 11 12 13 rings
6 4 9 10 14 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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>
08B6119000000001

> <PUBCHEM_MMFF94_ENERGY>
61.0997

> <PUBCHEM_FEATURE_SELFOVERLAP>
46.869

> <PUBCHEM_SHAPE_FINGERPRINT>
10906281 52 17895769499207498136
10928967 22 13912892007410049401
11405975 8 18408891767490883993
12107183 9 18336831871229179459
12403259 118 18201725093683852597
12553582 1 15285348557680255431
12596602 18 18059856194451588346
12616971 3 17095529500025344543
12633257 1 18335987493696798397
12892183 10 18201715154723464282
13103583 49 18335419071575103671
13464513 79 17676476298609610858
13583140 156 18059569239433931867
13726171 33 17771097000874011145
14223995 32 18052823542614940937
14341114 176 18410577262596639547
14466204 15 18272370841661188393
14739800 52 18054230109469512313
14849402 71 18044379559248107276
14863182 85 18333733529362618470
15021287 119 17312825970343756485
15142383 8 17603863352199163189
15238133 3 18339934735808157573
15250474 111 18263926708213995431
15461852 350 17275098462414529565
15537594 2 17095519569982160123
15927050 60 17471857378407706564
17857418 61 18188484791562981287
1813 80 17603587396281496518
19078846 21 18341337759831590445
20721686 146 17632858607774701496
20775530 9 17243283934082413322
21033648 29 17274809251595102835
21065198 48 18263086668544868085
21521721 280 16515693264500046820
22950370 63 18260825999328531534
23522609 53 17896342318421454972
23559900 14 17896022408098228181
2838139 119 11887676203838704466
3117164 225 18411703162672319585
3680242 22 17603860066501930290
3737641 26 17314220073314265155
404807 78 11742678078310009885
439807 62 11818996275509569993
5104073 3 18188499089640673265
6009941 240 18411134719170877579
6371009 1 18341897334674648025
7226269 152 17917430870449483377
7495541 125 17385994131254831932
8509985 295 18271531909825624293

> <PUBCHEM_SHAPE_MULTIPOLES>
492.55
14.37
2.86
1.63
11.28
0.18
0.67
0.63
-7.96
2.61
-0.39
-0.42
0.41
-1.86

> <PUBCHEM_SHAPE_SELFOVERLAP>
1039.985

> <PUBCHEM_SHAPE_VOLUME>
273.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
