24583
 OpenBabel05082101303D

 28 27  0  0  1  0  0  0  0  0999 V2000
   -0.8875   -1.6286    1.3348 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4875    1.8418    0.5304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3581    1.2274   -0.5728 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6483    0.8956    0.9280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0241   -0.0820   -0.1309 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6071    0.5779   -0.2231 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7274   -0.3870    0.1671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8942   -0.6533   -1.2464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9744   -1.1123    0.2249 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6430   -0.6794   -1.0120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0740    2.7923    0.1727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0987    2.0702    1.4113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7816    1.0850   -1.4933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1432    1.9526   -0.8236 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2539    1.4941    1.6293 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3919    0.0690    1.5773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6426    0.0985    0.7564 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0543    1.5160   -0.5776 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0833    0.1527   -1.0825 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3165    0.0404    0.9866 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2978   -1.3273    0.5312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6938    0.0455   -1.5131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3577   -1.5954   -0.9334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3066   -0.8603   -2.1479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3185   -1.4433   -0.5981 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4389   -1.3679   -0.7115 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0881   -1.1408   -1.8351 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1099    0.2384   -1.3834 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 11  1  0  0  0  0
  2 12  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  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 17  1  1  0  0  0
  6  7  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 10  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
24583

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
4
1 -0.57
25 0.06
5 0.06
9 0.45

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <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>
2

>  <PUBCHEM_CONFORMER_ID>
00006007000000A3

>  <PUBCHEM_MMFF94_ENERGY>
17.5517

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.398

>  <PUBCHEM_SHAPE_FINGERPRINT>
11127187 94 18334302001709967966
12423570 1 16596712732449148137
12716758 59 18333445443692150232
12897270 3 18113621213701249684
13024252 1 12468652650143832417
15310529 11 15719388425701475584
15775835 57 15502372326975452086
20201158 50 18413386549118028662
20645476 183 16877936152851320642
20653085 51 15719395027250682972
20711978 78 17620200170826390683
20711985 344 18339358552717683888
2748010 2 17973721668853931971
369184 2 13758068576115600012
528716 315 18189638136489544006
528862 383 12965126207943725603

>  <PUBCHEM_SHAPE_MULTIPOLES>
199.93
4.7
1.66
1.16
3.46
0.41
0.09
-1.95
-2.06
-0.48
0.27
-0.21
-0.32
0.26

>  <PUBCHEM_SHAPE_SELFOVERLAP>
363.111

>  <PUBCHEM_SHAPE_VOLUME>
127.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
