66217897
  -OEChem-04242401313D

 26 25  0     1  0  0  0  0  0999 V2000
    1.3169   -1.3027   -0.4736 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6225    1.1253    0.1861 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9493   -1.0401    0.3467 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5400    1.1771   -0.1954 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3541    0.4478    0.2663 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7837   -0.3444   -0.9168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2880   -0.4718   -0.1468 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1031    0.0474   -0.4963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3106    0.6600   -0.1582 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7646   -0.4383    1.4428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6919    0.1396    0.1451 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6261    1.1878    0.6164 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5330   -1.0566   -1.2831 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5429    0.3164   -1.7576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2777   -0.9431    0.8448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5895   -1.2449   -0.8658 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0927    0.4984   -1.4941 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3981    0.8133    0.2272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3347    1.1372   -1.1439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0500    1.4084    0.5981 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4584   -1.2266    1.1294 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8988   -0.9133    1.9142 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2605    0.1522    2.2223 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2782    1.8180   -0.9435 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9045    1.7545    0.5614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5163    0.7768    0.3910 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  8  1  0  0  0  0
  2 11  1  0  0  0  0
  2 26  1  0  0  0  0
  3 11  2  0  0  0  0
  4  5  1  0  0  0  0
  4 24  1  0  0  0  0
  4 25  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 11  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
M  END
> <PUBCHEM_COMPOUND_CID>
66217897

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.46
11 0.66
2 -0.65
24 0.36
25 0.36
26 0.5
3 -0.57
4 -0.99
5 0.27
6 0.23
8 0.23
9 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

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

> <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>
03F267A900000001

> <PUBCHEM_MMFF94_ENERGY>
5.1272

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.503

> <PUBCHEM_SHAPE_FINGERPRINT>
11987891 27 17022620892392868571
13690532 89 10737286852734738365
14123238 8 18408604790107166317
14252887 29 14779261999857542368
177051 138 15213017124753556550
17834072 8 7925639886383832627
190213 19 17561085795584126131
20432913 95 15429756172303516241
20645477 70 17274546403791458375
20724930 37 18335978693002860050
20767249 442 17775560953588705970
21119208 17 13758078506475653220
22485316 2 17240479217189149451
23402539 116 17603578643148709575
23402655 69 16845576396153590428
3060560 45 15123793985706769948
32948 21 10087653580117643987
42 15 17167858638917170266
449060 50 18272656761369848775
449060 62 18060423491027411734
522135 26 13542467548933528638
94968 8 12324239434862203304
9882013 296 18259983786137537700

> <PUBCHEM_SHAPE_MULTIPOLES>
213.5
10.02
1.17
0.96
3.57
0.09
0.2
-2.79
1.85
-0.07
-0.07
-0.96
0.1
0.04

> <PUBCHEM_SHAPE_SELFOVERLAP>
378.809

> <PUBCHEM_SHAPE_VOLUME>
139.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$