21151089
 OpenBabel05082101323D

 23 22  0  0  1  0  0  0  0  0999 V2000
   -2.6959    0.8101    0.8866 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4460   -0.9852   -1.0760 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9009   -0.1221    0.7214 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0395    0.6499    0.0776 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4684    0.1370   -1.2601 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1121   -0.3090    0.6358 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5937    2.0645   -0.1261 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6089   -1.7294    0.8558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7799   -0.5157   -0.7150 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2719    0.7594    0.8432 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2940   -0.1979   -1.9002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0232    0.9447   -1.8171 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9841   -0.3342   -0.0291 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4664    0.0876    1.5957 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3898    2.0725   -0.8783 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0093    2.4552    0.8088 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8056    2.7505   -0.4540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1494   -1.7293   -0.4678 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6056   -2.3148   -0.0676 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3205   -2.2473    1.5114 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6463   -1.7600    1.3733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4792   -1.3493   -0.8420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1305    0.3002   -1.3572 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  2  5  1  0  0  0  0
  2  9  1  0  0  0  0
  2 18  1  0  0  0  0
  3  9  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  1  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6  8  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
21151089

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
1 -0.16
18 0.36
2 -0.9
3 -0.17
5 0.27
9 0.6

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 2 cation
1 2 donor
1 7 hydrophobe
1 8 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
9

>  <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>
3

>  <PUBCHEM_CONFORMER_ID>
0142BD71000000AC

>  <PUBCHEM_MMFF94_ENERGY>
16.3036

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
17834069 17 17971199367720691058
20379382 53 18186522107224393300
20653085 51 17412208803238037084
20653091 64 18340195397130446702
20711978 78 18040708173514824714
20711985 344 14274001187841072015
21040471 1 17131841983659969413
21061003 4 18043507479164902866
21922407 69 18195516215286992587
230 275 17273991150741021737
29004967 10 17821998784011351026
5084963 1 18200858682103917255

>  <PUBCHEM_SHAPE_MULTIPOLES>
169.38
3.26
1.72
1.19
1.67
0.22
0.19
0.18
-1.12
-1.25
-0.24
0.4
-0.08
-0.55

>  <PUBCHEM_SHAPE_SELFOVERLAP>
301.184

>  <PUBCHEM_SHAPE_VOLUME>
109.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
