165224
 OpenBabel05082101313D

 26 25  0  0  0  0  0  0  0  0999 V2000
   -2.2500    0.0479   -0.4252 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2680    3.2329    0.5550 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.8266    0.9306   -0.5222 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5152   -1.6553   -0.5030 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0234   -1.7564   -0.2593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2458   -1.4560    0.8122 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5570   -0.5055    0.4449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7600   -1.3450    0.6339 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2699    0.7721   -0.3362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0411   -0.1766   -0.3393 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3730    1.9113   -0.0609 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2078   -2.6385   -0.8907 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2522   -0.9946   -1.3294 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2470   -2.6374    0.3541 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5365   -1.8969   -1.2178 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0852   -0.5795    1.3743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0458   -2.3159    1.4653 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6447   -0.6110    0.5451 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1748   -0.4285    1.4678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1438   -2.2709    0.1922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2276   -1.2209    1.6163 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7434    0.7119   -1.3240 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7358    1.6218    0.1829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5299    0.5962   -0.9383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3878   -0.0859    0.6935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3227   -1.1546   -0.7383 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 10  1  0  0  0  0
  2 11  2  0  0  0  0
  3  9  1  0  0  0  0
  3 11  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5  7  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6  8  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7  9  1  0  0  0  0
  7 18  1  0  0  0  0
  7 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
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
165224

>  <PUBCHEM_CONFORMER_RMSD>
0.8

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
7
1 -0.46
10 0.23
11 0.57
2 -0.27
3 -0.55
8 0.23
9 0.25

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 10 hydrophobe
1 2 acceptor
1 3 acceptor
3 1 6 8 hydrophobe
3 4 5 7 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <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>
1

>  <PUBCHEM_CONFORMER_ID>
00028568000000C1

>  <PUBCHEM_MMFF94_ENERGY>
23.1625

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.38

>  <PUBCHEM_SHAPE_FINGERPRINT>
14251711 518 17688028613747369905
14251717 144 18410566310683443855
14648413 74 18119528992698567521
20201158 50 18335138691556785551
20388701 513 18266444439348156176
20511035 2 17900825164581597566
20606313 2 18410852170610682463
21501502 16 17977671901133045030
21639500 275 18267571593643873135
220403 375 17189527006407555560
23402539 116 18269821047978640319
2748010 2 16679237110300411950
2897 32 17975135335949138613
57483677 104 18195520626745757433
66348 1 18338804536185266953
81228 2 18192439558514357480

>  <PUBCHEM_SHAPE_MULTIPOLES>
229.09
4.42
3.08
0.86
3.59
2.79
-0.07
-1.38
0.57
-0.4
-0.54
0.07
-0.07
0.05

>  <PUBCHEM_SHAPE_SELFOVERLAP>
400.793

>  <PUBCHEM_SHAPE_VOLUME>
150.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
