66443209
  -OEChem-04232420423D

 36 38  0     1  0  0  0  0  0999 V2000
    4.3145    0.9152    1.1046 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6798    1.3629   -1.4361 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8315   -3.4620   -1.1757 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6767   -2.8931    0.7013 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5898    1.1069   -0.6123 N   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3476    0.6601    1.0231 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8979   -0.1329    0.1251 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7745    1.8952   -0.9776 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7363    0.0660    1.3988 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5831    1.9194    0.0706 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5185   -1.1793   -0.8145 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6681    2.3347    0.1810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7808    1.2839    0.0169 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2753   -2.5720   -0.3142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9582    0.4862   -0.6812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5972    0.1969    0.6382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1917    0.0835   -1.2178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5048   -0.5211    1.4469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0715   -0.6256   -0.3962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7345   -0.9251    0.9191 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9469   -0.5660    0.4574 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4585    2.7860   -1.5361 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3725    1.3234   -1.6994 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9651   -0.8960    1.8683 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1791    0.6419    2.1451 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5022    2.9054   -0.4077 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8485    2.1217    1.1148 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0350   -1.1186   -1.7985 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5939   -1.0297   -0.9513 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5201    2.9016   -0.2081 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1307    2.9942    0.8702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4616    0.3138   -2.2439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2516   -0.7606    2.4758 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6941   -4.3883   -0.8837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0315   -0.9466   -0.7920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4314   -1.4776    1.5433 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 12  1  0  0  0  0
  2 13  1  0  0  0  0
  2 15  1  0  0  0  0
  3 14  1  0  0  0  0
  3 34  1  0  0  0  0
  4 14  2  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  6 13  2  0  0  0  0
  6 16  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  7 21  1  0  0  0  0
  8 12  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 13  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 14  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 17 32  1  0  0  0  0
 18 20  1  0  0  0  0
 18 33  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>
66443209

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.46
10 0.45
11 0.06
12 0.23
13 0.2
14 0.66
15 0.04
16 0.23
17 -0.15
18 -0.15
19 -0.15
2 -0.08
20 -0.15
3 -0.65
32 0.15
33 0.15
34 0.5
35 0.15
36 0.15
4 -0.57
5 -0.81
6 -0.57
7 0.27
8 0.27
9 0.23

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 3 acceptor
1 4 acceptor
1 5 cation
1 6 acceptor
3 3 4 14 anion
5 2 6 13 15 16 rings
6 1 5 7 8 9 12 rings
6 15 16 17 18 19 20 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
03F5D7C900000001

> <PUBCHEM_MMFF94_ENERGY>
37.4167

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.724

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 18060136599938984585
114674 6 18334299729830809970
11595378 159 16702306737125659593
12596602 18 17131551755940894531
12616999 72 18261401082448506940
13533116 47 18272374174861804307
14252887 29 18409732863067228113
14289901 80 18273493468528963177
14848160 33 18335415734206491459
14863182 85 18412266151312166782
15238133 3 11383572061132617606
15375358 24 18114176471294488361
15375462 189 17703789227915243673
15422964 175 18410009892742328829
15635459 17 18259706696354260299
17138139 8 17341219917406841887
17818456 19 17700142002265831793
192875 21 11530750505566990605
200 152 18336539512521003977
20645477 70 18333728039765938821
20693207 138 18115028476789137759
21054139 6 17985817361869172711
21285901 2 17895183412144122965
21315764 371 17559382759463019747
22224240 67 18129370665655355368
23402539 116 16805869805823127989
23557571 272 17603581915824475797
23559900 14 18262230002340744277
239999 70 18186522124477992000
3060560 45 18336836402435916932
33824 294 18410291432438668562
465052 167 18040989649261682200
474 4 17129570504486294568
6669772 16 18269846453664524220
6913067 236 18262502810263667621
9709674 26 18260542278083821269

> <PUBCHEM_SHAPE_MULTIPOLES>
397.59
9.66
2.83
1.41
7.19
2.55
0.06
0.67
1.14
-3.96
-0.86
0.24
0.09
1.15

> <PUBCHEM_SHAPE_SELFOVERLAP>
817.198

> <PUBCHEM_SHAPE_VOLUME>
229.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$