5362830
 OpenBabel05082101313D

 43 42  0  0  0  0  0  0  0  0999 V2000
    2.4217    0.1083   -0.5758 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0973   -1.9695   -1.5229 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8713   -0.5948    1.4350 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3700   -1.7373    0.5380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8650    1.6426   -0.0593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3829    0.2197    0.1884 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7421    0.3908    0.6518 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6840    0.1441    2.0553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4118    1.6980   -0.4815 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5674   -1.2522   -0.6505 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2220    0.7409   -1.1869 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6555    0.7081   -1.6118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8234    0.1958    0.6193 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3419    2.9208   -0.0241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7672   -0.7146    0.3139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1699   -0.5608    0.8391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5530   -1.9400   -0.5280 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4702   -1.0470    2.2353 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7382   -2.4203    1.1164 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2269   -2.2993    0.1500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4726    2.1459   -0.8217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9888    2.2155    0.8692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2749   -0.3723   -0.7239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7803   -0.2557    0.9721 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2121    1.2128    0.1647 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4318    0.8774    1.3532 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3627   -0.1215   -0.0911 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2991    0.9886    1.4798 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8555   -0.5333    2.2883 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0073    0.5797    3.0093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3346   -0.1366   -1.5041 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7578    0.1724   -2.5637 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0593    1.7063   -1.8027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1117    1.0179    1.2738 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4162    2.8978   -0.2154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0660    3.8113   -0.5138 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2263    3.0446    1.0586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8807   -0.5061    0.0079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2947    0.3452    1.4414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4357   -1.4167    1.4683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8904   -2.8315    0.0119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5060   -2.1076   -0.7911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1262   -1.8633   -1.4576 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 12  1  0  0  0  0
  2 10  2  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 18  1  0  0  0  0
  4 10  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6 13  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 11  2  0  0  0  0
  9 14  1  0  0  0  0
 11 12  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
 13 15  2  0  0  0  0
 13 34  1  0  0  0  0
 14 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 17  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5362830

>  <PUBCHEM_CONFORMER_RMSD>
1

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.43
10 0.66
11 -0.29
12 0.42
13 -0.29
14 0.14
15 -0.28
16 0.14
17 0.14
2 -0.57
31 0.15
34 0.15
4 0.06
5 0.14
6 0.14
9 -0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 14 hydrophobe
1 2 acceptor
3 15 16 17 hydrophobe
3 3 7 8 hydrophobe
4 5 6 9 13 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
17

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
0051D48E0000009E

>  <PUBCHEM_MMFF94_ENERGY>
31.5078

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.374

>  <PUBCHEM_SHAPE_FINGERPRINT>
10447042 23 17167855370637124610
10730089 43 14404914548645013089
11045977 3 16917068875780444615
11796584 16 17530681013895773451
12363563 72 18186807958851886793
12553582 1 18341058479667402061
12633257 1 17274805957255284402
12670545 2 17385725794272174723
12824470 246 17459180802921942144
12892183 10 17489309637931675937
13083527 12 17749385984099790340
13828863 39 16557041579856253168
14178342 30 18120092779875225309
1420 369 18260551108626317619
14251751 18 16805605923290749755
14251764 38 12965753844964302947
14252887 29 18342746186681359726
14341114 328 16200428074542507003
14787075 74 18260546762235614552
15183329 4 16226038969413937423
15342168 16 10880001229428204377
1798214 20 16877659045903458995
20369508 70 17022903479576165877
20567600 9 9511200554813774955
20621476 91 18267001994474559250
20626108 58 17676202463910137061
20645477 70 17167871884527706747
20671657 53 17167866365727132829
21250096 35 18333732412174495545
221357 26 12324238373968786687
23253445 4 17917989490600908217
23557571 272 18340205193734461048
23559900 14 18123753054490377844
251288 83 18334292055161406440
3004659 81 18113629984129924551
339767 52 18411694418203586855
351380 3 18040719160394797419
449060 62 12103569666953979261
474 4 12103850055557210605
4990 188 12540697033141887281
59682541 52 14707195644287018555
6442390 28 17774717658319889062
8988823 20 17632569453627742281
9841814 1 18339937003471963289
9882013 296 18272083894532171648

>  <PUBCHEM_SHAPE_MULTIPOLES>
338.11
11.46
2.3
1.52
12.95
0.84
-0.09
-6.5
-4.14
-0.09
0.43
-1.43
-0.24
-0.14

>  <PUBCHEM_SHAPE_SELFOVERLAP>
642.257

>  <PUBCHEM_SHAPE_VOLUME>
208.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
