66232330
  -OEChem-04192422373D

 26 25  0     1  0  0  0  0  0999 V2000
   -0.0094   -1.7329   -0.0983 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.1506    1.1860   -0.9775 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9734    0.2253    1.0726 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5053    1.0938    1.1823 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5020   -0.5821   -0.3482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4551    0.6181   -0.2004 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0733   -0.2730    0.1017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8680    0.2346   -0.6393 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5341   -1.0158    0.5090 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2260   -0.1674   -0.5489 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5290    0.4135   -0.0530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4958   -0.8959   -1.4005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8943   -1.4281    0.2330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1019    1.4373   -0.8381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6761    0.5565   -0.4905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0509    0.0080    1.1584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2779   -0.5714   -0.0201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5478    1.0915   -0.5730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8690   -0.1073   -1.6800 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3458   -0.4405    1.4222 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1897   -1.8460    0.7959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6077    1.4989    1.4431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1847    1.8499    1.2607 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4519   -0.7749   -1.4331 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5917    0.6741   -0.8471 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9896    1.5626   -0.6359 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 11  1  0  0  0  0
  2 26  1  0  0  0  0
  3 11  2  0  0  0  0
  4  6  1  0  0  0  0
  4 22  1  0  0  0  0
  4 23  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6  8  1  0  0  0  0
  6 14  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
  8 19  1  0  0  0  0
  9 10  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 11  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
66232330

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.46
10 0.06
11 0.66
2 -0.65
22 0.36
23 0.36
26 0.5
3 -0.57
4 -0.99
6 0.27
7 0.23
9 0.23

> <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 5 7 9 10 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>
03F2A00A00000001

> <PUBCHEM_MMFF94_ENERGY>
5.7284

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.504

> <PUBCHEM_SHAPE_FINGERPRINT>
10149128 111 18410578383203262987
114248 4 15841546396740832683
11543360 7 15841543111016972317
122479 349 18186804724678443194
14123260 362 18341903999508297297
14252887 29 11746930971820404100
14897335 6 18410289207408745567
15501527 24 18272925051472109679
15775835 57 18408039619502828086
170605 34 18335702706514630547
177051 138 11025800889943498554
18186145 218 18340775840343382974
20279233 1 16443350836768059979
204376 136 18186804686129343019
20671657 53 12247680486869091650
20711983 171 18335701702077612110
20767249 442 18412258454466956578
20871999 31 16056301930226320239
21119208 17 16200153200819448660
212847 35 18408881841652807376
21293036 1 16630522942673170555
21499 59 18409444778505347935
21524375 3 18411132532827230258
22169311 14 14706931743762230989
22485316 2 9151172038923613622
23402539 116 18060126661716788686
23532345 1 17968375654589115235
328317 168 18408601474592997367
351380 3 9511464433056337620
42 15 13406792207580143531
449060 50 18260552204032914575
449060 62 18408605833657774590
548570 60 18411697690393419492
94968 8 11095883774473271398

> <PUBCHEM_SHAPE_MULTIPOLES>
213.5
9.81
1.32
0.96
1.35
0.37
0.11
-4.49
-0.65
-0.23
-0.01
-0.11
-0.19
-0.64

> <PUBCHEM_SHAPE_SELFOVERLAP>
377.962

> <PUBCHEM_SHAPE_VOLUME>
140.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$