434
  -OEChem-09032119563D

 27 27  0     0  0  0  0  0  0999 V2000
   -0.0444   -1.9784   -0.0012 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7549   -0.1551    0.0307 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0294    1.6895   -0.0056 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3239   -0.4653   -0.0372 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9540    0.2177   -0.0717 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4743    0.5426    0.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2108   -0.7615   -0.0324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5991   -0.2190   -0.0098 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8610    0.7915    0.0490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6643   -1.0817    0.0256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7977    1.1327   -0.0246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9475   -0.5463    0.0460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0750    0.8333    0.0292 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4242   -1.1141   -0.9171 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3807   -1.1212    0.8416 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8796    0.8124   -0.9892 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8779    0.8791    0.7991 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3705    1.1723    0.8937 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4148    1.1930   -0.8792 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371   -0.7543   -0.7901 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8082    0.2441    0.0802 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8218    1.4306    0.9370 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8663    1.4216   -0.8464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5424   -2.1600    0.0380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0008    1.8652   -0.0549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8204   -1.1884    0.0740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0540    1.3007    0.0439 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  2  6  1  0  0  0  0
  2  9  1  0  0  0  0
  2 20  1  0  0  0  0
  3 11  1  0  0  0  0
  3 13  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  7  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7  8  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 12  2  0  0  0  0
 10 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 13  1  0  0  0  0
 12 26  1  0  0  0  0
 13 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
434

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.57
10 -0.15
11 0.16
12 -0.15
13 0.16
2 -0.9
20 0.36
24 0.15
25 0.15
26 0.15
27 0.15
3 -0.62
5 0.06
6 0.27
7 0.42
8 0.09
9 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 cation
1 2 donor
1 3 acceptor
6 3 8 10 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <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>
000001B200000001

> <PUBCHEM_MMFF94_ENERGY>
23.1595

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.371

> <PUBCHEM_SHAPE_FINGERPRINT>
12346645 44 18336264552766711547
13214271 11 18409730664650452151
13897977 58 18408605867943685869
14123238 8 18335138709142615732
14325111 11 18410575054672303799
15501527 16 18413392046718417584
187816 3 16845575322454049074
20300324 65 18201998845908373117
20645477 56 18342457071337540164
20645477 70 17060352782143267118
23402539 116 18342450469571925454
23559900 14 18201722830431337598
2916195 48 18201710791374412560
366044 4 18410292518970825706
42788 4 18411138048176628832
5104073 3 18336551499595113603

> <PUBCHEM_SHAPE_MULTIPOLES>
251.7
10.57
1.43
0.6
14.08
0.09
0
-3.03
-0.27
-0.96
0
-0.01
0
0.03

> <PUBCHEM_SHAPE_SELFOVERLAP>
505.281

> <PUBCHEM_SHAPE_VOLUME>
147.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$