162392
 OpenBabel05082101313D

 29 28  0  0  0  0  0  0  0  0999 V2000
   -3.6929   -0.0558   -1.3657 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2677    1.5775    0.5709 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0346    1.6242   -0.2316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0633    0.3063    0.2672 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9164    0.4090    0.0722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3498    0.2452    1.0960 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2489    0.4186   -0.6842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1785   -0.9986    0.7906 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1210   -0.7620   -0.3709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5717   -1.0540   -0.6624 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8030   -1.7103    0.5178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8700    2.4602    0.3259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0414    1.6293    1.6428 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5753    2.5451    0.0159 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8097    1.6603   -1.3042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4888   -0.5896    0.5197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2708    0.2691   -0.8066 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3915   -0.5079   -0.2131 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0953    0.3810    1.1544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0993    0.2501    2.1637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9496    1.1439    0.9059 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8017    1.3341   -0.4430 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0552    0.4327   -1.7634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5940   -1.8983    1.0121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0893   -1.0271    1.3963 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0664   -0.8342   -0.9014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8318   -2.0542   -1.0481 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4940   -2.5310    0.6866 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8891   -1.7280    1.0968 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3  5  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4  6  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5  7  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  8  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7  9  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 10  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 11  2  0  0  0  0
  9 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
162392

>  <PUBCHEM_CONFORMER_RMSD>
0.8

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.57
10 0.45
11 -0.3
26 0.15
27 0.06
28 0.15
29 0.15
7 0.14
8 0.06
9 -0.29

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 1 acceptor
1 11 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>
2

>  <PUBCHEM_CONFORMER_ID>
00027A580000003D

>  <PUBCHEM_MMFF94_ENERGY>
5.8089

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
11137873 295 18260270754609489603
11769659 78 18341898480570449472
122479 349 10015576207992558348
13549 16 17603300444920776629
14123260 362 12035449428212927999
15342168 16 8790889601005337731
15775835 57 8070028856791041890
1741750 31 10737297865416163004
177051 138 18272375248218467114
17834072 14 18336816546427313912
1798214 20 18408600357685397822
18186145 218 16153716426821978552
20281475 54 18337117846688206801
20645477 70 18334861640544011310
20671657 53 18408608079836252956
20828058 19 18272367581237808561
22485316 2 18413109459218524688
22959321 60 12463575066744584571
23500284 214 9223225256579712684
23590187 138 8790587230833624126
251288 83 17632285809676541202
27216 239 10879999051632066483
59345606 31 18060415850080430967
9882013 296 12391505408275248045

>  <PUBCHEM_SHAPE_MULTIPOLES>
220.51
8.63
1.66
1.06
1.51
0.07
-0.09
-4.87
-1.46
0.77
0.19
-0.83
-0.07
-0.51

>  <PUBCHEM_SHAPE_SELFOVERLAP>
399.894

>  <PUBCHEM_SHAPE_VOLUME>
139.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
