7981
 OpenBabel05082101303D

 29 28  0  0  0  0  0  0  0  0999 V2000
   -0.2045   -0.9285   -0.2763 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4607    1.1288    0.5265 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1732   -0.0121   -0.3669 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8210   -0.0727   -1.0942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4881   -0.1819   -0.3013 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3677    1.3307    0.3418 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2735   -1.1521    0.6485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3941   -0.8541    0.5161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7860   -0.0546    0.4912 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6393    0.1407   -0.1723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8627    0.6558   -0.3133 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9672   -0.1326   -1.1139 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7239   -1.0393   -1.6040 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7673    0.6950   -1.8751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6587   -0.7535   -1.2221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1504    0.8105   -0.6248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2136   -0.3376    1.4663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6833   -1.8819    0.7607 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7649    1.4237    1.2498 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4143    1.4374    0.6495 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1355    2.1677   -0.3246 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5258   -1.0638    1.4438 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1362   -2.1222    0.1591 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2617   -1.1562    1.1213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6043    0.5041    1.4168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1461   -1.0495    0.7778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5459    1.6678   -0.5854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0906    0.1078   -1.2331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7838    0.7344    0.2725 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 10  1  0  0  0  0
  2 10  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3 12  1  0  0  0  0
  4 10  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  9  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 11  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
7981

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
10 0.66
2 -0.57
4 0.06
8 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 11 hydrophobe
1 2 acceptor
3 3 6 7 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <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>
00001F2D0000000B

>  <PUBCHEM_MMFF94_ENERGY>
6.956

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10130415 120 18410011026792718280
10219947 1 17704078399399307246
11062470 55 17775288274193334047
12032990 46 8502382130447930537
124424 183 18409450280310584963
12932764 1 18335419092912894286
13675066 3 17894632556449217995
13922767 16 18272368680786340193
14325111 11 18409168843846271991
14993402 34 16128380410373911364
17834072 8 18187083897510420439
17834076 25 18261114093102871180
18186145 218 18411143532237949303
18342897 14 18409450284510678065
190213 19 16877662370413822101
20645477 70 18272374139669025494
212847 35 18334014973482838301
22485316 2 18334574663719430259
23402539 116 18202274793409964557
23402655 69 17847062164710175037
3248919 1 17131846377290427558
42 15 17821727217191960883
6430166 295 18113897135401278157

>  <PUBCHEM_SHAPE_MULTIPOLES>
214.64
8.48
1.16
0.87
7.12
0.05
0.08
1.39
-0.37
-0.7
-0.2
-0.26
0
0.13

>  <PUBCHEM_SHAPE_SELFOVERLAP>
392.977

>  <PUBCHEM_SHAPE_VOLUME>
137

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
