19907769
  -OEChem-10081917333D

 19 18  0     1  0  0  0  0  0999 V2000
    0.7423   -0.0795    0.9878 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9217   -1.8159   -0.3046 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5867   -0.4857    0.4729 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9568   -1.3553   -0.4262 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.1343    0.5246    0.1301 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4573    1.6735   -0.7976 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5877    0.5689   -0.3879 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7092    1.0023    0.7872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4786   -0.6078   -0.0361 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8133    0.6973   -0.2422 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0945   -0.1224   -0.1835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9892    0.3012   -1.2662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3537    2.0324    0.6712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2780    0.9648    1.7235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9792    1.4070   -1.6320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8885    2.4762   -1.0649 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3835    0.6335   -1.2454 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0004    1.7438    0.0149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5137   -2.5560   -0.0518 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 10  1  0  0  0  0
  2  9  1  0  0  0  0
  2 19  1  0  0  0  0
  3  9  2  0  0  0  0
  4 11  1  0  0  0  0
  5 11  2  0  0  0  0
  6  7  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
 10 11  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
M  CHG  1   4  -1
M  END
> <PUBCHEM_COMPOUND_CID>
19907769

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.46
10 0.12
11 0.91
15 0.36
16 0.36
19 0.5
2 -0.65
3 -0.57
4 -0.9
5 -0.9
6 -0.99
7 0.33
8 0.23
9 0.66

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 cation
1 6 donor
3 2 3 9 anion
3 4 5 11 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
1

> <PUBCHEM_CONFORMER_ID>
012FC4B900000001

> <PUBCHEM_MMFF94_ENERGY>
14.2799

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.71

> <PUBCHEM_SHAPE_FINGERPRINT>
12897270 3 17967809470372209273
12932764 1 18261107461283164616
14325111 11 18335701615951237192
15775835 57 17749387014443099596
20201158 50 18202567288914261798
20279233 1 18131337610073226496
20281407 28 17989207070328763834
20645477 56 18335416829281012981
20711983 138 17775568671502642491
21119208 17 17967810561299164255
21293036 1 16081370790691236752
22485316 2 18060416936743872019
23402539 116 17822282531046847246
3248919 1 17845651443878026792
528716 315 18412832390899235236
57812782 119 18187364341779161420

> <PUBCHEM_SHAPE_MULTIPOLES>
201.77
6.45
1.43
0.87
3.22
0.2
-0.14
0.71
0.64
-0.71
0.25
-0.1
-0.11
0.33

> <PUBCHEM_SHAPE_SELFOVERLAP>
371.931

> <PUBCHEM_SHAPE_VOLUME>
127.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$