18218197
  -OEChem-09042101383D

 33 32  0     1  0  0  0  0  0999 V2000
    4.0685   -1.1224   -0.5094 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0683   -2.3656   -0.7075 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8390   -2.7227    0.6531 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5927   -0.2078    1.4902 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0757    0.2068   -0.2160 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1552    2.4531   -0.0821 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4050    0.1903    0.0089 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0497   -0.4468    0.4024 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4146    1.6951    0.3551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7609   -0.0548   -1.4639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7635    2.3643    0.1288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0405   -1.9471    0.1382 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3238    0.2724    0.3906 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3406    1.0460   -0.4451 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7851    0.6392   -0.1433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1852   -0.2995    0.6081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9199   -0.3442    1.4882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6606    2.2316   -0.2329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1420    1.8196    1.4104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7826    0.2721   -1.6815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7140   -1.1177   -1.7200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0863    0.4856   -2.1356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0357    0.5795   -1.1540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0148    2.4162   -0.9345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5619    1.8283    0.6514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7398    3.3905    0.5098 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1289    0.9156   -1.5132 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4859    1.2279   -0.7453 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0344    0.8017    0.9116 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8138    3.0300   -0.6043 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2249    2.7590   -0.3665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0958   -3.3364   -0.8460 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3624   -1.1439   -0.1575 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 33  1  0  0  0  0
  2 12  1  0  0  0  0
  2 32  1  0  0  0  0
  3 12  2  0  0  0  0
  4 13  2  0  0  0  0
  5  8  1  0  0  0  0
  5 13  1  0  0  0  0
  5 23  1  0  0  0  0
  6 14  1  0  0  0  0
  6 30  1  0  0  0  0
  6 31  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 16  1  0  0  0  0
  8 12  1  0  0  0  0
  8 17  1  0  0  0  0
  9 11  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 27  1  0  0  0  0
 15 28  1  0  0  0  0
 15 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
18218197

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.41
12 0.66
13 0.57
14 0.33
15 0.23
2 -0.65
23 0.37
3 -0.57
30 0.36
31 0.36
32 0.5
33 0.18
4 -0.57
5 -0.73
6 -0.99
8 0.36

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 10 hydrophobe
1 11 hydrophobe
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 donor
1 6 cation
1 6 donor
3 2 3 12 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

> <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>
2

> <PUBCHEM_CONFORMER_ID>
0115FCD500000001

> <PUBCHEM_MMFF94_ENERGY>
20.7381

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.732

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 17987506022798705447
10922049 32 18336274440071330563
10922523 26 18341619265031340582
12173636 292 18339361975848563573
12500047 106 18343580763773734448
12716758 59 18341330088729719560
12932764 1 17385995200380090888
13380535 76 18340771438138937535
14123255 52 18337671902107697529
14648413 74 18340208604450417488
15279308 100 18410579465914784366
15490181 8 18410846634424361019
15775835 57 18114463374936112421
16945 1 18187914054411248586
1741750 31 18411696603761698512
17834072 14 14404894761477491970
18186145 218 18338224981983374373
20510252 161 18267586999438408251
20645476 183 18408601435795769505
20645477 56 18410576223003973120
21524375 3 18337108973749925317
22802520 49 18270685393014141608
23402539 116 18272081652738890140
23419403 2 10494700983918493379
23558518 356 18189057666916317618
23559900 14 18202563952684443904
25 1 18267586797427187149
305870 269 18192149300540457857
3084891 72 18197781007540343552
58051976 100 18336272344064200934
74978 22 18408602591184273896
7832392 63 18335421279283492696
81228 2 18046621480519947203
93112 12 18337955692181966044
9882013 296 11674894285361617276
9939556 21 18336269045682194340

> <PUBCHEM_SHAPE_MULTIPOLES>
284.97
6.71
2.7
0.98
2.84
0.7
0.06
-2.73
1.01
-1.24
-0.14
-0.18
0.17
0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
534.572

> <PUBCHEM_SHAPE_VOLUME>
179

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$