20032849
  -OEChem-09042101383D

 30 29  0     1  0  0  0  0  0999 V2000
   -3.4909   -1.7252    0.5754 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7751   -2.0624    0.7393 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2793   -0.3715   -1.4839 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5811   -2.1119   -0.6129 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1271    0.4041    0.1901 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3751    2.1578    0.0229 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5036    0.9547   -0.0585 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3633   -0.0182   -0.4281 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8895    0.8596    1.4202 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2020    2.4086   -0.4347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2577    0.7546    0.4268 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1081    0.1869   -0.4018 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6566   -1.4820   -0.1118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5870    0.0449    0.1571 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3883    0.6478   -0.6332 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2083    0.0204   -1.5145 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1599    0.8161    1.1176 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0757    1.1784    2.0789 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7514    1.5028    1.6302 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1731   -0.1605    1.6972 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3794    2.8207    0.1591 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0815    3.0398   -0.2677 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9319    2.4860   -1.4931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0154    0.7034    1.4951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8736    0.1200   -0.8981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3908    0.4912    0.7526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5277    2.6604    0.2857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1361    2.5989    0.5382 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9861   -3.0072    0.8973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7542   -2.0281    0.2431 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 30  1  0  0  0  0
  2 13  1  0  0  0  0
  2 29  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 12  1  0  0  0  0
  5 17  1  0  0  0  0
  6 11  1  0  0  0  0
  6 27  1  0  0  0  0
  6 28  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 15  1  0  0  0  0
  8 13  1  0  0  0  0
  8 16  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 11 24  1  0  0  0  0
 14 25  1  0  0  0  0
 14 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
20032849

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.41
11 0.33
12 0.57
13 0.66
14 0.23
17 0.37
2 -0.65
27 0.36
28 0.36
29 0.5
3 -0.57
30 0.18
4 -0.57
5 -0.73
6 -0.99
8 0.36

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 donor
1 6 cation
1 6 donor
3 2 4 13 anion
3 7 9 10 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
0131AD5100000001

> <PUBCHEM_MMFF94_ENERGY>
20.3566

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.658

> <PUBCHEM_SHAPE_FINGERPRINT>
12500047 106 17971474001220778653
12932764 1 17632573868331928573
15375462 6 18410862083358336925
15490181 8 18265608961035283646
15775835 57 17846494880681051992
16945 1 18199461237174248301
17841504 4 18265899064105640587
19973954 147 18338802212792796957
20559304 39 18411983572107218344
20645477 70 18342173337361363871
21524375 3 18267585900090589744
21730867 7 18408605859427467902
230 275 18343578555854809956
23552423 10 18409731720801002109
23559900 14 18410292480426623467
2748010 2 18339354150296688076
3248919 1 18335413569600801637
58051976 378 18338517546507224765
581208 293 18337672017950001547
6333272 397 18192715763487236864
7364860 26 18202281364577999934
74978 22 18265052423272992805
81228 2 17116616191847425426

> <PUBCHEM_SHAPE_MULTIPOLES>
264.39
5.94
2.41
1.01
3.21
0.27
0.06
-0.19
1.11
-0.76
-0.06
-0.3
0.05
0.34

> <PUBCHEM_SHAPE_SELFOVERLAP>
496.289

> <PUBCHEM_SHAPE_VOLUME>
166.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$