54424730
  -OEChem-04232421443D

 26 25  0     1  0  0  0  0  0999 V2000
   -0.3129   -0.3586   -0.6880 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0029   -1.1023    0.3014 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7279    0.9583   -1.5622 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1926   -0.0153   -1.5134 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6559    1.0178    0.5071 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2190   -1.6814    0.7820 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7491   -0.3077    0.4315 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7596    0.9230    1.3538 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9481   -0.7880    0.5322 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3355   -0.9157   -0.0996 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8315    2.2872    0.6747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0234   -0.4520   -0.3827 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9855    0.4346   -0.3370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6851   -1.2110    1.0513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8924    0.9073    2.0230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6364    0.8430    2.0104 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6523   -1.7435    0.9803 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9725   -0.0335    1.3245 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2929   -1.4579   -1.0520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7153    2.3669    0.0349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9435    2.4816    0.0664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8943    3.0770    1.4305 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1147   -1.8347    0.3197 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8235   -2.6068    0.9445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8277   -1.1763   -0.2244 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1469    1.8375   -1.6798 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  9  1  0  0  0  0
  2 12  1  0  0  0  0
  2 25  1  0  0  0  0
  3 13  1  0  0  0  0
  3 26  1  0  0  0  0
  4 12  2  0  0  0  0
  5 13  2  0  0  0  0
  6 10  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  1  0  0  0  0
  7 14  1  0  0  0  0
  8 11  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 10  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
 10 13  1  0  0  0  0
 10 19  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54424730

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.46
10 0.33
12 0.66
13 0.66
2 -0.65
23 0.36
24 0.36
25 0.5
26 0.5
3 -0.65
4 -0.57
5 -0.57
6 -0.99
7 0.29
9 0.23

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 11 hydrophobe
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 cation
1 6 donor
3 2 4 12 anion
3 3 5 13 anion
4 1 7 8 9 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
033E749A00000001

> <PUBCHEM_MMFF94_ENERGY>
16.09

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.872

> <PUBCHEM_SHAPE_FINGERPRINT>
12162725 195 18410857616423401082
124424 183 14923939063807346452
12500047 106 12324242797383804472
12932764 1 16558747884331796927
14144814 61 18341897372384348082
15775835 57 18271537402920114392
18186145 218 18113621140344167554
20279233 1 16008752411574401482
20559304 39 18272368655401651834
20711983 171 18059299755536328696
20715346 28 16081667628787103298
22096605 113 17676490604696923812
22802520 49 14619685401572027858
22926399 37 18262243329851390141
23557571 272 17132115719311510048
25610 137 18412266172570614851
3248919 1 18411140195117302266
7615 1 18337955575948771920
8030462 33 18410865351738518362

> <PUBCHEM_SHAPE_MULTIPOLES>
242.93
6.99
1.66
1.23
1.1
0.85
-0.29
-0.7
-0.33
-0.34
0.38
0
0.08
-0.86

> <PUBCHEM_SHAPE_SELFOVERLAP>
448.76

> <PUBCHEM_SHAPE_VOLUME>
153.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$