61093
 OpenBabel05082101303D

 42 41  0  0  1  0  0  0  0  0999 V2000
   -1.1376   -1.1896   -0.3895 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1822   -1.3577    0.6662 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6755   -2.1395   -0.1029 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7015   -0.6417   -0.4663 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4873   -2.9199   -0.6957 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1076   -0.0329   -0.4546 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7405   -2.3023    1.4195 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0698    1.4500   -0.8398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8801   -2.5636   -0.1236 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1948    2.2667    0.0813 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5683    2.2923    1.5356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3374   -0.7091    0.0644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4553    0.7540   -0.2971 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1114    2.9151   -0.3738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7852    1.3499    0.1580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8789    2.8285   -0.1818 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5780   -2.6032   -0.5242 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2927   -0.5128   -1.4768 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0428   -0.0946    0.2161 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4747   -2.7553   -1.7807 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6561   -3.9931   -0.5418 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5743   -0.1589    0.5284 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7433   -0.5654   -1.1724 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6866   -1.9165    1.8128 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6786   -3.3590    1.7005 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9313   -1.7660    1.9258 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0889    1.8547   -0.8121 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7322    1.5419   -1.8800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9244   -2.7569    0.9534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6445   -3.1746   -0.6180 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9518    2.9980    2.1030 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6119    2.6017    1.6536 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4416    1.3061    1.9919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6276    1.2881    0.1823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3599    0.8481   -1.3845 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4749    3.4886    0.2918 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8328    2.8838   -1.4218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9027    1.2208    1.2407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6164    0.8145   -0.3164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8386    3.2345    0.1528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8002    2.9882   -1.2619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0806    3.3949    0.3086 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 12  1  0  0  0  0
  2 12  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3 17  1  6  0  0  0
  4  6  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5  9  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6  8  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 10  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 11  1  0  0  0  0
 10 14  2  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 13  1  0  0  0  0
 13 15  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 16  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
61093

>  <PUBCHEM_CONFORMER_RMSD>
1

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.43
10 -0.28
11 0.14
12 0.66
13 0.06
14 -0.3
2 -0.57
36 0.15
37 0.15
8 0.14
9 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 16 hydrophobe
1 2 acceptor
1 7 hydrophobe
3 3 4 5 hydrophobe
3 6 8 10 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
16

>  <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>
0000EEA50000000B

>  <PUBCHEM_MMFF94_ENERGY>
13.8405

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.611

>  <PUBCHEM_SHAPE_FINGERPRINT>
14026960 21 18337401546927624571
14178342 30 18265603454418276952
15848702 68 18118113676193526629
17093844 170 18265889155822512080
20304884 271 18411703226569639702
20621476 13 18121212078744797509
20621476 7 17044875823989245537
21427221 339 17973408222768528512
21524375 3 18338523070099548078
2803657 2 17844264933734965296
3014063 31 17329427247092823189
539174 4 17319811270762434954
5939293 188 18267299829108228998
7832392 63 18339923705936463679
81228 2 17188128436227986794

>  <PUBCHEM_SHAPE_MULTIPOLES>
317.53
6.47
4.46
1.04
6.09
0.24
-0.34
4.37
-0.2
-0.92
-0.22
-0.74
0.05
0.23

>  <PUBCHEM_SHAPE_SELFOVERLAP>
591.471

>  <PUBCHEM_SHAPE_VOLUME>
198.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
