108244
 OpenBabel05082101313D

 34 33  0  0  1  0  0  0  0  0999 V2000
   -0.0863   -0.0199   -0.0154 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3085   -0.1175   -0.8087 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4787   -1.1799    0.6885 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5917   -1.6721   -0.4539 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3218    0.3150    0.9806 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1179   -1.4179   -0.1663 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6461    1.2062   -0.2189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4560    0.3033    0.2591 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0567    0.9553   -0.7304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5316    1.8186    0.3963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6704    0.2322   -0.6022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1602   -0.4233    0.6714 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2308   -1.7366    1.6012 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5239   -1.4242    0.4683 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8789   -1.1863   -1.3925 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7501   -2.7481   -0.5909 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0551    0.5513    1.7660 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3739    0.5752    1.4551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4777   -1.7995   -1.0028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1863   -1.9391    0.7489 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5708    2.2527    0.1002 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9305    1.0804   -1.0363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7135   -0.1825    1.2057 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3175    1.7103   -1.4797 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7928    1.0199    0.0772 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1501   -0.0217   -1.2130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4138    2.3047   -0.5789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7261    2.1872    1.0410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4781    2.1549    0.8284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2283   -0.1781   -1.4508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8352    1.3132   -0.6172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2546   -0.4070    0.7018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8278   -1.4642    0.7430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8149    0.1043    1.5658 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  8  1  0  0  0  0
  2  8  1  0  0  0  0
  2 11  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4  6  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  7  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7  9  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 10  1  0  0  0  0
  8 23  1  1  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  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 12  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
108244

>  <PUBCHEM_CONFORMER_RMSD>
0.8

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.56
11 0.28
2 -0.56
6 0.28
8 0.56

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 acceptor
1 9 hydrophobe
4 3 4 5 7 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <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>
1

>  <PUBCHEM_CONFORMER_ID>
0001A6D400000082

>  <PUBCHEM_MMFF94_ENERGY>
21.753

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.365

>  <PUBCHEM_SHAPE_FINGERPRINT>
107287 299 18272939322931431379
12162725 195 18336823083177471952
12815109 37 9439409004029690316
12932764 1 17417519250904581593
14325111 11 18409444761135152225
15775835 57 18201999953925597828
170605 34 18186519921344398434
18186145 218 17894909569092032095
19973954 147 18197496216627243320
20559304 39 18341886356056919674
20645477 70 18338226060405326679
20671657 1 18412540990596274186
21501502 16 18268712701476276113
21524375 3 18408323315578822490
22959321 4 18335137531936844667
23402539 116 18201995581997180444
23552423 10 18196651791776284571
23557571 272 16950558879097259741
25610 137 18410295809189762761
3248919 1 18338790113890588051
449060 62 18411983559058266496
4990 188 17418383510088560892
537710 114 18412543236589785425
81539 233 18113336427405084502
9882013 296 17895196644547912603

>  <PUBCHEM_SHAPE_MULTIPOLES>
235.22
7.3
1.68
0.93
2.87
0.05
0.05
-1.26
-0.43
-0.81
-0.02
-0.12
0
-0.27

>  <PUBCHEM_SHAPE_SELFOVERLAP>
426.343

>  <PUBCHEM_SHAPE_VOLUME>
150.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
