423965
  -OEChem-04262410093D

 34 34  0     1  0  0  0  0  0999 V2000
   -0.4474    1.4151   -1.7968 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6281    1.5262    0.2629 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2135    1.8298    0.4858 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8905    0.1168    0.3571 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3627   -0.2167    0.1398 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6420   -1.7197    0.2122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5823    1.1261   -0.6082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0039    3.3354    0.4103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5675    0.0680   -0.2367 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1051   -2.0265   -0.0676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1996    0.1533    0.9826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8063   -0.9514   -1.1296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1214   -0.8350    1.3280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7280   -1.9398   -0.7843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3856   -1.8816    0.4445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0520    1.4935    1.4900 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5938   -0.2564    1.3454 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3248   -0.4529   -0.3883 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9722    0.3015    0.8911 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6804    0.1597   -0.8413 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9277    1.8856   -0.6430 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0192   -2.2500   -0.5177 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3745   -2.0995    1.2048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0617    3.5775    0.5624 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5753    3.8557    1.1809 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2862    3.7441   -0.5646 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7555   -1.5336    0.6619 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2840   -3.1047   -0.0085 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3926   -1.6890   -1.0685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0507    0.9728    1.6765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2973   -1.0122   -2.0867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6407   -0.7850    2.2807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9331   -2.7554   -1.4717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1047   -2.6502    0.7126 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 21  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 16  1  0  0  0  0
  4  5  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5  6  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6 10  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7  9  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 13  1  0  0  0  0
 11 30  1  0  0  0  0
 12 14  2  0  0  0  0
 12 31  1  0  0  0  0
 13 15  2  0  0  0  0
 13 32  1  0  0  0  0
 14 15  1  0  0  0  0
 14 33  1  0  0  0  0
 15 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
423965

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.57
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 -0.15
2 -0.9
21 0.36
3 0.33
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
4 0.27
7 0.42
9 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 10 hydrophobe
1 2 cation
1 2 donor
6 9 11 12 13 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
0006781D00000001

> <PUBCHEM_MMFF94_ENERGY>
25.3798

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.371

> <PUBCHEM_SHAPE_FINGERPRINT>
10618630 7 18408324380472411474
11137873 295 18262226815892008487
11357001 24 18267869367699926440
12006461 19 18339081595946237986
12553582 1 18413109476609474886
13533116 47 18122911099578352267
14251731 5 18410293622904079834
14251764 30 16806470104996590755
15061688 2 11383838125529384491
15375462 189 18269283515799568364
1813 80 18189918498642574198
19765921 60 10087652468021515623
19766037 51 18187090563378797922
20291156 8 18411420613785155330
20645477 70 17975112538542377999
20711985 344 17532348934000855653
20871998 22 18339076094314651800
21061003 4 18272364269976077538
21665056 4 17545595656971480324
22445834 79 18055639674875108977
2255824 54 17834960045875545360
23382010 3 11819279996221094844
27216 239 10447344558680347262
4072396 5 17201938114302321863
4416823 128 18409166619148236162
7097593 13 18057611060511113609

> <PUBCHEM_SHAPE_MULTIPOLES>
297.84
7.23
3.02
1.17
8.75
1.77
-0.22
-7.89
1.19
0.46
0.06
-0.89
0.04
0.02

> <PUBCHEM_SHAPE_SELFOVERLAP>
596.469

> <PUBCHEM_SHAPE_VOLUME>
176.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$