8842
 OpenBabel05082101303D

 31 30  0  0  1  0  0  0  0  0999 V2000
   -5.1858   -0.7689    0.1256 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5585    0.3337    0.1579 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2569   -0.4387   -0.1598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8024   -0.5618    0.0063 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0497    0.3281    0.0915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6391    1.5644   -0.7541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1150    0.1456    0.3260 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2727   -0.5029   -0.1798 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5640   -0.1849    0.0323 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7421   -1.0686   -0.2638 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9292    1.1539    0.6179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5090    0.6798    1.1984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2835   -0.7737   -1.2057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2449   -1.3517    0.4512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7059   -1.4398    0.6580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8486   -0.9623   -1.0151 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0946    1.2055   -0.5612 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0595    0.6702    1.1327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6908    1.2747   -1.8090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5158    2.1775   -0.5268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7786    2.2264   -0.6227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2998    1.0060   -0.3212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1373    0.4791    1.3677 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0815   -1.4845   -0.6129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1766   -1.0318   -0.8107 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4282   -2.0304   -0.6825 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3078   -1.2708    0.6513 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4072   -0.5890   -0.9891 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6043    1.6868   -0.0606 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0728    1.8089    0.7984 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4440    1.0158    1.5747 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 25  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  2 12  1  1  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  7  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 17  1  0  0  0  0
  5 18  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
  8  9  2  0  0  0  0
  8 24  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  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
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
8842

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.68
10 0.14
11 0.14
24 0.15
25 0.4
5 0.14
7 0.28
8 -0.29
9 -0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 1 donor
1 6 hydrophobe
3 9 10 11 hydrophobe
5 2 3 4 5 8 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <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>
0000228A00000026

>  <PUBCHEM_MMFF94_ENERGY>
13.1154

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.415

>  <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 7997969072193153434
12932764 1 18130209498395356902
13081056 2 18411698785974148276
14123238 8 18342739632476785511
14325111 11 18410853235820457636
14993402 34 15502381122984019478
17834072 33 17417524817435326885
17834076 25 9295285036935322714
187816 3 16732703852914697217
1986462 14 18261393282935440916
20645477 70 18130510747660429246
20719005 15 18341895186119432762
21119208 17 14418134028216488483
22485316 2 18412823599101284211
23402539 116 18260824891458922175
23557571 272 18261116218616012364
42 15 18411420587920262974
42788 4 18272371971158420363
5374978 207 18261387866971280568

>  <PUBCHEM_SHAPE_MULTIPOLES>
220.51
10.49
1.2
0.72
1.46
0.32
0.02
-2.29
-0.92
-0.29
0.11
-0.06
0.12
0.61

>  <PUBCHEM_SHAPE_SELFOVERLAP>
399.373

>  <PUBCHEM_SHAPE_VOLUME>
142.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
