16330
 OpenBabel05082101303D

 28 28  0  0  0  0  0  0  0  0999 V2000
    1.0650   -0.2686   -0.8480 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9856    2.0916    0.4379 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9227   -0.5514    1.4322 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3708    0.2564   -1.2231 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8286   -0.6866   -0.1141 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9808    0.8130   -0.9495 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9232    0.0303    1.2231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0619   -0.2866    0.1374 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4058   -0.3858    0.3381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6823    0.9452    0.1972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7653   -1.4504   -0.1047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0624    1.0168    0.0070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1455   -1.3787   -0.2947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7939   -0.1451   -0.2388 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0833    1.0803   -1.3423 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3575   -0.3063   -2.1643 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8156   -1.0879   -0.3730 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1565   -1.5473   -0.0296 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9537    1.4675   -0.0715 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6679    1.4244   -1.8033 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6963    0.8057    1.1799 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0043    0.5118    1.5515 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2194   -0.6807    2.0018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2664   -2.4141   -0.1492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5810    1.9710    0.0481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7151   -2.2834   -0.4860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8685   -0.0895   -0.3867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6021    2.8438    0.4392 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  9  1  0  0  0  0
  2 10  1  0  0  0  0
  2 28  1  0  0  0  0
  3  9  2  0  0  0  0
  4  5  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  7  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
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
 10 12  2  0  0  0  0
 11 13  1  0  0  0  0
 11 24  1  0  0  0  0
 12 14  1  0  0  0  0
 12 25  1  0  0  0  0
 13 14  2  0  0  0  0
 13 26  1  0  0  0  0
 14 27  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
16330

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.43
10 0.08
11 -0.15
12 -0.15
13 -0.15
14 -0.15
2 -0.53
24 0.15
25 0.15
26 0.15
27 0.15
28 0.45
3 -0.57
6 0.28
8 0.09
9 0.63

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 2 donor
1 3 acceptor
1 7 hydrophobe
6 8 10 11 12 13 14 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <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>
4

>  <PUBCHEM_CONFORMER_ID>
00003FCA0000005C

>  <PUBCHEM_MMFF94_ENERGY>
42.2138

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18187641405698014579
11132069 177 18341895177656163677
12236239 1 18040150712482115515
13296908 3 15338849616276438756
14144814 61 17822296786085481246
15219456 202 17346311622288708472
15775835 57 17749396961455462692
16945 1 18341063955355175469
17834072 33 18335146410419813580
17862501 102 18259977155072094682
18186145 218 17313106379857087814
19107657 47 16008746909499794644
20279233 1 17275105033049905854
20281407 28 17703798040987765942
20645476 183 18040991843874282663
20645477 70 15502369016035669522
23048698 100 17458349649878305996
23402539 116 18343013376686502069
23557571 272 17989210330546740016
23559900 14 18202285758698867518
2748010 2 17979905335882428151
474 4 17243307286167365052
573450 72 18334849502765959994
57812782 119 18059857259798097508
74978 22 17241057612124548590
77492 1 17967812747321525242
9981440 41 17249781309300198412

>  <PUBCHEM_SHAPE_MULTIPOLES>
270.51
7.32
1.42
1.08
3.25
0.28
0.08
-0.71
-0.33
-1.01
0.05
1.05
0.02
-0.44

>  <PUBCHEM_SHAPE_SELFOVERLAP>
553.034

>  <PUBCHEM_SHAPE_VOLUME>
156.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
