527442
 OpenBabel05082101313D

 26 25  0  0  1  0  0  0  0  0999 V2000
    1.1310    1.6204   -0.0156 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.3978    0.4487   -0.3368 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1948   -0.8177   -0.2135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4973   -0.2047    0.3180 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0781   -0.1705    0.3662 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7209   -0.8768   -0.3101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0205   -0.2521    0.1972 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3491   -0.8153   -0.1991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1078    1.2221   -0.1639 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5854   -0.1540    0.3576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1840   -1.8884    0.0282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1801   -0.7490   -1.3094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5346   -0.3083    1.4091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5164    0.8628    0.0890 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0683   -0.2661    1.4583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6735   -0.7964   -1.4029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7201   -1.9459   -0.0663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1073   -0.3746    1.2827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8657   -0.7828   -0.2562 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3915   -1.8758    0.0728 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3776   -0.7566   -1.2938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8949    1.3892   -1.2245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1196    1.5908    0.0360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4246    1.8320    0.4342 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0453    1.9560    0.9062 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7283   -0.2451    1.4482 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 25  1  0  0  0  0
  2 10  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4  6  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  8  1  0  0  0  0
  5 15  1  1  0  0  0
  6  7  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7  9  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 10  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 26  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
527442

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
7
1 -0.41
10 0.45
2 -0.57
25 0.18
26 0.06
5 0.23
8 0.06

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
1 9 hydrophobe
4 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>
00080C520000004B

>  <PUBCHEM_MMFF94_ENERGY>
9.3547

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.231

>  <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18202286900743527622
11062470 55 18342176669728302034
12932764 1 17096069381709418907
13922767 16 18343016705122788321
14123238 8 18187083970582736999
14325111 11 18412543240879354563
14993402 34 18131355223865989150
17834076 25 17275387594758720347
18342897 14 18334294262204949249
20211469 26 11167939164992568175
20645477 70 17845659140196288302
20671657 1 18044665431949108093
20828058 44 7925912586594352485
21119208 17 17918274255385254903
22485316 2 18412541007359346986
23402539 116 18343011195038365782
23402655 69 18272087179997634197

>  <PUBCHEM_SHAPE_MULTIPOLES>
203.78
8.44
1.32
0.69
1.16
0.51
-0.01
1.03
0.26
0.24
0.09
-0.02
-0.01
-0.01

>  <PUBCHEM_SHAPE_SELFOVERLAP>
357.955

>  <PUBCHEM_SHAPE_VOLUME>
134.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
