121581954
  -OEChem-06192423263D

 28 28  0     1  0  0  0  0  0999 V2000
    3.2284   -1.0375    0.4030 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9657   -0.1443   -0.2010 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1815   -0.0087    0.0145 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6905    1.1683   -0.2411 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8143    0.7765    0.5130 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9284   -1.1744   -0.6249 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3535   -1.1680    0.2506 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5949   -1.0708   -2.1215 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0573   -1.3082    1.7434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2296   -0.3687    0.2485 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5623   -0.0490    0.1133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8408    1.6815    0.2003 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1773    1.2746   -0.1728 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5040    1.4288   -0.1253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4439   -2.1312   -0.4625 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9420   -2.0485   -0.0405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1491   -0.1030   -2.3735 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1007   -1.8611   -2.4213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5052   -1.1747   -2.7222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4474   -0.4216    2.1417 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9845   -1.4336    2.3136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5745   -2.1813    1.9363 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7166    0.8735   -0.1804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6605   -1.3534    0.3610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9736    2.7486    0.2972 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5377    2.1143   -0.4219 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9452    2.3974   -0.3359 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1783    0.6155    0.1190 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  2 10  1  0  0  0  0
  3  7  1  0  0  0  0
  3 11  1  0  0  0  0
  3 23  1  0  0  0  0
  4 12  2  0  0  0  0
  5 10  2  0  0  0  0
  5 12  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 15  1  0  0  0  0
  7  9  1  0  0  0  0
  7 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 24  1  0  0  0  0
 11 13  1  0  0  0  0
 12 25  1  0  0  0  0
 13 14  2  0  0  0  0
 13 26  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
121581954

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
230
74
207
170
135
202
222
196
21
199
3
105
64
119
92
26
131
210
163
49
8
110
77
76
215
224
223
5
209
107
50
40
156
15
191
102
51
155
121
212
127
128
168
83
171
66
75
164
159
124
204
99
101
192
182
53
174
33
152
183
217
25
73
189
108
58
231
88
54
161
48
72
201
116
180
63
205
41
81
197
27
6
115
13
203
221
195
185
56
213
181
36
184
122
61
226
19
190
167
111
114
78
138
229
179
125
59
7
188
90
4
12
120
139
146
16
126
141
166
175
52
30
86
219
2
200
23
194
47
32
45
136
216
85
220
133
228
60
198
46
9
137
132
153
112
35
118
187
186
97
82
147
145
70
113
55
227
169
29
17
109
160
162
91
80
104
79
117
68
42
37
178
69
148
89
151
225
158
65
62
172
214
211
24
28
43
177
100
193
14
154
134
123
87
96
165
10
218
173
98
94
11
38
39
140
176
84
143
71
57
149
208
142
95
18
157
150
129
106
130
34
44
103
144
67
20
22
93
206
31

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.57
10 0.04
11 0.62
12 0.37
13 -0.14
14 -0.3
2 0.31
23 0.37
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
3 -0.73
4 -0.71
5 -0.57
6 0.26
7 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 14 hydrophobe
1 3 donor
3 2 5 10 cation
3 4 5 12 cation
5 2 4 5 10 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
2

> <PUBCHEM_CONFORMER_ID>
073F318200000001

> <PUBCHEM_MMFF94_ENERGY>
17.2067

> <PUBCHEM_FEATURE_SELFOVERLAP>
33.195

> <PUBCHEM_SHAPE_FINGERPRINT>
10610426 29 8286196115598099043
10726558 24 16988854860143995407
11031198 65 16629962106218055991
11127187 94 15195007218611009596
11132069 177 16732702770013427787
122479 349 18335426802395079664
12346645 44 18261109668743256923
12932764 1 17632007671689245082
14787075 74 17898015878482507067
14943859 89 18272090521650852618
15309172 13 16950558896045026458
15342168 16 17604155942551099788
15775835 57 18413392042133351768
170605 34 18336266751710767907
177051 138 10881395439841531576
18186145 218 18187080629298627862
201361 129 18116432544326326754
20645476 183 17775283906459839278
20645477 56 17775002453158236232
20653085 51 18342747299231000146
20711983 171 18201998832759694870
20828058 19 9727637215196144362
20871999 31 16701452519422075364
21524375 3 18412542098090915250
21652331 79 18409168817897457948
22485316 2 9367347016034477232
23419403 2 16669924199711148123
23500284 214 18187087308030841104
298252 57 18131912663044313578
4175511 318 17489028266055142980
76465 3 12468935259472146057
81228 2 16841311524031518455

> <PUBCHEM_SHAPE_MULTIPOLES>
262.32
6.98
1.72
1.25
3.97
0.31
-0.3
4.08
0.53
-0.02
0.05
-0.29
-0.71
-0.5

> <PUBCHEM_SHAPE_SELFOVERLAP>
520.868

> <PUBCHEM_SHAPE_VOLUME>
158.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
