62013
 OpenBabel05082101303D

 30 29  0  0  1  0  0  0  0  0999 V2000
   -0.5139   -1.0468    0.7752 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.6607    0.4237    0.7788 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7645    0.0675   -1.2191 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1896    0.5091    0.0832 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3737    0.2288   -0.8632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0853    1.3483   -0.5778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5298   -0.5874   -0.2739 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0933    1.6533    0.3435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1639    0.1326    0.9082 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0657   -1.7731   -0.7722 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6551   -0.0845   -0.0100 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6170   -0.8716    0.8273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5587    1.0814    0.9418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7729    1.1936   -1.2049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0214   -0.2726   -1.7731 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2588    0.8991   -1.5131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5251    2.3097   -0.8758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2161   -1.5941    0.0183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2916   -0.7158   -1.0525 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7568    2.2005    1.2304 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8384    2.2780   -0.1636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0676   -0.3986    1.2249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4516    1.1551    0.6436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4906    0.1714    1.7691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7758   -2.2441   -1.2887 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7766   -2.5691   -0.5300 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5554   -1.0949   -1.4647 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0985   -1.7108    1.2976 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0662   -0.2233    1.5838 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4131   -1.2667    0.1899 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 10  1  0  0  0  0
  2  8  1  0  0  0  0
  2 11  1  0  0  0  0
  3 11  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 13  1  1  0  0  0
  5  7  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6  8  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 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 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 12  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
62013

>  <PUBCHEM_CONFORMER_RMSD>
0.8

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.46
10 0.23
11 0.66
12 0.06
2 -0.43
3 -0.57
4 0.23
8 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 10 hydrophobe
1 3 acceptor
1 9 hydrophobe
3 1 4 6 hydrophobe
5 1 4 5 6 7 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <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>
0000F23D0000006C

>  <PUBCHEM_MMFF94_ENERGY>
28.571

>  <PUBCHEM_FEATURE_SELFOVERLAP>
29.211

>  <PUBCHEM_SHAPE_FINGERPRINT>
10130415 120 18334290972497254200
10219947 1 18409448098482983789
11062470 55 13039185918113577971
11132069 177 18412537695923633583
12032990 46 18186238420344721979
12932764 1 18041267855393655713
13380535 21 17972888238982315109
14251717 144 18343862212769878831
14325111 11 18341891956704946305
14993402 34 18409732888847354085
15775835 57 18409166644828265270
16945 1 18342168960356795447
18186145 218 18273213123081015985
18511873 20 17846499248841925633
18522853 295 18410014329612214086
19422 9 17676490518745070485
20201158 50 18411135827114372214
20645476 183 17749683990183920926
20671657 1 18123470737315403068
20711983 171 15502919836605632565
21293036 1 17967817166890436596
21501502 16 18055062431006789102
23380061 330 18272639156262050599
23402539 116 18130773543502102718
23463225 33 18334853879385126666
5084963 1 17967806128734782596

>  <PUBCHEM_SHAPE_MULTIPOLES>
239.07
6.27
1.52
1.09
2.02
0
0.05
-0.96
-1.06
-0.38
0.09
-0.02
-0.11
-0.13

>  <PUBCHEM_SHAPE_SELFOVERLAP>
430.238

>  <PUBCHEM_SHAPE_VOLUME>
154.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
