19762195
  -OEChem-09042101503D

 38 39  0     1  0  0  0  0  0999 V2000
    1.0160    2.5761   -0.7516 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3292   -1.4526    1.9212 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7558    0.2174   -1.7277 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6595    1.7180   -0.2884 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2048   -0.3222   -1.6635 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8242   -0.5201   -0.1431 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0201   -3.7872    0.1880 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0595   -2.4747    0.4071 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4031   -2.4840   -0.0659 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8825   -1.3955   -0.2400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0684   -0.0688    0.2394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9019    0.5834   -0.6718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5934   -1.5209   -1.4113 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2310   -1.4527    0.6951 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6315    0.5619    0.3674 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6062    0.6423    1.3647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2978    1.9161   -0.5134 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7769    1.7860    0.7054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9941    1.9760    1.5363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8270    2.6013    0.6104 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7882    0.9003   -0.5584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1229   -2.3810    1.4987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5326   -3.4361    0.1615 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4483   -2.2959   -1.1450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7191   -2.3539   -2.0889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7933   -0.1291   -2.4621 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0983    0.2032    1.2939 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6738   -0.5732   -1.1461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9682    0.1684    2.1043 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9600   -3.8024   -0.2067 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4974   -4.5138   -0.2998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9458    2.4038   -1.2338 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4017    2.5483    1.1840 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9936    1.5249    1.4187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6421    2.5286    2.4034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1154    3.6381    0.7632 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3823    3.5498   -0.0817 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5062    0.4559   -2.3127 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1 37  1  0  0  0  0
  2 14  2  0  0  0  0
  3 21  1  0  0  0  0
  3 38  1  0  0  0  0
  4 21  2  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 26  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 28  1  0  0  0  0
  7  9  1  0  0  0  0
  7 30  1  0  0  0  0
  7 31  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 14  1  0  0  0  0
  9 24  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  2  0  0  0  0
 11 12  1  0  0  0  0
 11 16  2  0  0  0  0
 12 17  2  0  0  0  0
 13 25  1  0  0  0  0
 15 18  1  0  0  0  0
 15 21  1  0  0  0  0
 15 27  1  0  0  0  0
 16 19  1  0  0  0  0
 16 29  1  0  0  0  0
 17 20  1  0  0  0  0
 17 32  1  0  0  0  0
 18 33  1  0  0  0  0
 18 34  1  0  0  0  0
 19 20  2  0  0  0  0
 19 35  1  0  0  0  0
 20 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
19762195

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
150
97
125
130
127
152
37
112
34
77
51
44
20
99
29
66
100
64
71
27
8
116
58
120
134
132
17
129
113
60
7
86
91
94
89
101
109
147
68
123
75
138
78
2
9
82
36
13
61
39
43
154
76
81
80
136
156
137
59
46
16
98
56
45
102
63
117
85
146
40
54
96
145
47
143
90
3
153
42
15
106
128
10
133
111
74
22
31
118
108
12
38
32
14
41
105
119
110
30
26
65
67
5
6
115
114
148
140
88
33
122
83
149
72
144
50
21
155
73
23
93
70
18
95
48
158
141
131
4
55
19
160
49
104
53
139
103
107
52
35
126
11
62
135
124
28
92
84
57
142
157
79
69
87
151
25
159
121
24

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.41
10 -0.18
12 -0.15
13 -0.3
14 0.57
15 0.36
16 -0.15
17 -0.15
18 0.23
19 -0.15
2 -0.57
20 -0.15
21 0.66
25 0.15
26 0.27
28 0.37
29 0.15
3 -0.65
30 0.36
31 0.36
32 0.15
35 0.15
36 0.15
37 0.18
38 0.5
4 -0.57
5 0.03
6 -0.73
7 -0.99
8 0.18
9 0.33

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 cation
1 5 donor
1 6 donor
1 7 cation
1 7 donor
3 3 4 21 anion
5 5 10 11 12 13 rings
6 11 12 16 17 19 20 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
012D8C1300000001

> <PUBCHEM_MMFF94_ENERGY>
32.389

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.971

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18412255164437663877
11640471 11 18336820888512435171
12202030 40 14116932743525161951
13583140 156 17322118819694713969
14251745 187 18272373100698181720
14251751 93 18272378559279653804
14713325 29 18045807790587399066
18981168 100 18116738255977860503
192875 21 18194372624330749554
20510252 161 18195249046767353603
20671657 1 18125721179903117859
20775438 99 16113981472390584670
21141583 151 17983011442549519072
21475661 188 16737758101683481797
22907989 373 17901123106563161196
23557571 272 16843856807544886947
23559900 14 18272381871738779644
2748010 2 17548970513028097627
474 4 18190735332808492771
5048184 11 18340488859345511017
5262128 65 17774728670072508796
9981440 41 18337659901858225602

> <PUBCHEM_SHAPE_MULTIPOLES>
403.47
6.44
3.69
1.44
4.3
1.61
-0.03
-3.72
2.23
-0.18
-0.4
-0.28
-0.07
-1.16

> <PUBCHEM_SHAPE_SELFOVERLAP>
840.996

> <PUBCHEM_SHAPE_VOLUME>
232.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$