146152918
  -OEChem-06142410163D

 48 50  0     1  0  0  0  0  0999 V2000
   -0.1754   -0.9131   -1.9214 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1836    0.2144    0.8420 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0010   -0.9863    0.0796 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9358   -2.0800   -0.1500 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2368   -2.3199    0.8502 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0522    0.4242   -0.4003 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7422    0.0059    0.8746 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3439   -0.9249   -0.4947 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7998    0.8804   -1.6451 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2341    1.7000   -0.4226 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4421   -1.4632    0.4695 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5751    1.7865   -1.9317 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8348   -0.7197    1.7648 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4871    1.5970    1.2218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1641   -0.9750   -0.6951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4223   -1.0479    0.1503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6946   -1.0358   -0.6925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9257   -1.0767    0.1582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3772    0.2023    0.7801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1462    1.0809   -0.2084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6162    2.3189    0.4274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0015    3.3320    0.9434 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2295    0.3093    1.7970 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3787   -1.4075   -1.4785 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0015    0.1213   -2.4066 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7162    1.4575   -1.4916 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6617    2.5217    0.1637 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1689    1.6386   -0.1890 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0960   -2.1117    1.2809 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2195   -1.9979   -0.0919 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8020    2.7867   -2.3093 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8245    1.3210   -2.5809 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8882   -1.0313    1.0899 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7719   -1.7591    1.4294 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4216   -0.6551    2.7785 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9076   -0.5007    1.8271 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1583    1.8236    2.2431 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0193    2.3234    0.5517 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5667    1.7765    1.1640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3771   -1.9629    0.7533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4117   -0.1982    0.8427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7087   -0.1459   -1.3328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6800   -1.8935   -1.3781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5170    0.7553    1.1768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0168   -0.0079    1.6484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0053    0.5293   -0.6085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5110    1.3321   -1.0654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3433    4.2307    1.4013 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  2  0  0  0  0
  2  7  1  0  0  0  0
  2 13  1  0  0  0  0
  2 14  1  0  0  0  0
  3  8  1  0  0  0  0
  3 15  1  0  0  0  0
  3 33  1  0  0  0  0
  4  5  2  0  0  0  0
  4 18  1  0  0  0  0
  5 18  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 23  1  0  0  0  0
  8 11  1  0  0  0  0
  8 24  1  0  0  0  0
  9 12  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 12  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 17 18  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 44  1  0  0  0  0
 19 45  1  0  0  0  0
 20 21  1  0  0  0  0
 20 46  1  0  0  0  0
 20 47  1  0  0  0  0
 21 22  3  0  0  0  0
 22 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146152918

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.57
13 0.27
14 0.27
15 0.57
16 0.06
17 0.09
18 0.23
19 0.09
2 -0.75
20 0.2
21 -0.2
22 -0.18
3 -0.65
33 0.37
4 -0.21
48 0.18
5 -0.21
7 0.21
8 0.22

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 cation
1 22 hydrophobe
1 3 donor
4 6 7 8 11 rings
4 6 9 10 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
08B61DD600000001

> <PUBCHEM_MMFF94_ENERGY>
59.1607

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.574

> <PUBCHEM_SHAPE_FINGERPRINT>
10912923 1 17822578308133057799
10928967 22 11891625671307612761
11405975 8 18187650189249117091
11961588 58 13038608692269178414
12107183 9 18118120277848846483
12403259 118 18411981390505996607
12422481 6 18335979783613589748
12596602 18 18410288151194489866
12616971 3 17385727993332366293
12633257 1 17748824124571708727
12730499 353 13398360143528746254
13073987 5 18262519311401139161
13103583 49 17967529073363880483
13167372 99 18410853257005267512
13690498 29 9223226352334326651
13782708 43 15574981880488441018
14341114 328 18113905974238251685
14739800 52 18050007984945388356
14849402 71 17896321505643096908
14950920 106 16877957039926250969
15188451 53 17168430484413078635
15238133 3 18408609171274735500
15461852 350 17775277309363497503
15880784 105 16878222090678820811
17138139 8 10015569580795185365
17844677 252 18337118955211879135
18222031 100 13840256048048052367
193927 3 13623526835772539078
20715895 44 18196938769234271305
21033648 29 17988924474418316823
21065198 48 18113622334613984511
21774942 28 16629402428476210385
23522609 53 17677072190893524124
23559900 14 18198077892844317439
249057 25 18188207710310804303
268830 7 17748830743427464053
2838139 119 18130498657295751321
32027 91 16629421154871276918
341906 21 18343591741509650517
3680242 22 18190469259800906961
5104073 3 17968098659110333265
633830 44 18334864913357012367
8863177 126 12180144076365737273
960060 61 11815630678579341118
9981440 41 18412550877985809227

> <PUBCHEM_SHAPE_MULTIPOLES>
426.96
16.12
2.7
1.52
9.71
1.27
0.35
7.13
-7.2
4.61
-0.37
-1.93
0.38
-1.54

> <PUBCHEM_SHAPE_SELFOVERLAP>
871.313

> <PUBCHEM_SHAPE_VOLUME>
247.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
