14427323
  -OEChem-06042102483D

 48 47  0     0  0  0  0  0  0999 V2000
   -7.7510    0.5942   -0.9370 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8058    0.4951    1.1336 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9117   -0.9677    0.3833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6515   -1.4044   -0.3656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0494   -0.6551   -0.5912 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4881   -1.7517    0.5994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3239   -0.2504    0.1485 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7542   -2.2279   -0.1230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4632    0.0289   -0.8243 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8829   -2.5008    0.8281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7210    0.3852   -0.0811 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1748   -2.3016    0.5261 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6472   -1.7824   -0.7978 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2875    2.4177    0.8464 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0859    2.2223   -0.4461 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0081    1.9118    2.0886 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6836   -0.3159   -0.7483 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4130    2.9256   -0.4334 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5912    2.2947   -0.5371 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6609    0.8824   -0.6693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6917   -0.0818    0.9912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2245   -1.7633    1.0703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8777   -2.2784   -0.9883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3270   -0.6021   -1.0396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7433    0.1530   -1.2668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2511   -1.5364   -1.2123 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1498   -2.5326    1.2925 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7219   -0.8701    1.2082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1277    0.6397    0.7595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6146   -1.0506    0.8410 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0208   -1.4747   -0.8707 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5230   -3.1555   -0.6606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2004    0.8640   -1.4825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6629   -0.8604   -1.4321 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6379   -2.9118    1.8041 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9291   -2.5377    1.2725 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0234   -2.1335   -1.6264 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6516   -2.1768   -0.9910 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0495    3.4801    0.9797 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3308    1.8905    0.7501 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1647    1.1496   -0.6471 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4999    2.6338   -1.2777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5758    0.8382   -0.4652 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9036    2.5034    2.3026 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3487    1.9829    2.9595 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3059    0.8652    1.9734 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4052    4.0083   -0.3381 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5150    2.8627   -0.5225 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 43  1  0  0  0  0
  2 11  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 21  1  0  0  0  0
  3 22  1  0  0  0  0
  4  6  1  0  0  0  0
  4 23  1  0  0  0  0
  4 24  1  0  0  0  0
  5  7  1  0  0  0  0
  5 25  1  0  0  0  0
  5 26  1  0  0  0  0
  6  8  1  0  0  0  0
  6 27  1  0  0  0  0
  6 28  1  0  0  0  0
  7  9  1  0  0  0  0
  7 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 10  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 11  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 12  2  0  0  0  0
 10 35  1  0  0  0  0
 12 13  1  0  0  0  0
 12 36  1  0  0  0  0
 13 17  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 18  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 16 44  1  0  0  0  0
 16 45  1  0  0  0  0
 16 46  1  0  0  0  0
 17 20  3  0  0  0  0
 18 19  2  0  0  0  0
 18 47  1  0  0  0  0
 19 20  1  0  0  0  0
 19 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
14427323

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.65
10 -0.29
11 0.66
12 -0.29
13 0.34
15 0.14
17 -0.2
18 -0.29
19 -0.09
2 -0.57
20 -0.06
35 0.15
36 0.15
43 0.5
47 0.15
48 0.15
8 0.14
9 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 16 hydrophobe
1 2 acceptor
3 1 2 11 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
00DC24BB00000002

> <PUBCHEM_MMFF94_ENERGY>
4.6766

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.354

> <PUBCHEM_SHAPE_FINGERPRINT>
10638233 991 18413390913231926337
10675989 125 18339083808482740392
12838862 33 18339915009535102268
13533116 47 18342458148915960733
14429380 56 18335127688515238151
14464042 87 18059580152465737992
14681490 219 18413670201706929509
14931854 50 18268730410470456860
15183329 4 17846787321221140989
15322687 12 18408886269621580442
17093844 170 18337388374679892896
20612939 158 18411981352157174505
21298829 104 18343020034102549656
21344244 78 17972576824596128826
3014063 31 18408886213887427332
513532 50 17131827716169171256
5312510 48 18408887360094926140

> <PUBCHEM_SHAPE_MULTIPOLES>
399.85
17.04
3.48
1.21
40.05
0.78
-0.45
3.49
3.72
-6.56
-0.49
-0.29
0.42
-0.35

> <PUBCHEM_SHAPE_SELFOVERLAP>
753.132

> <PUBCHEM_SHAPE_VOLUME>
245.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
