135241433
  -OEChem-06142410133D

 40 42  0     0  0  0  0  0  0999 V2000
    0.2434   -1.6273   -1.4800 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9780   -1.7927    0.3651 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3636   -1.3129   -0.7155 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4268   -2.0830    0.6982 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2456    1.9867    0.3221 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1975   -0.6664   -0.1290 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.9519   -0.7330 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3892    0.6597    0.5275 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8389   -1.3759    0.3210 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6636    1.7688   -0.4897 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4820   -1.7006   -0.2776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7941   -2.4489    0.4071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7147   -1.2636    0.4519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0439    0.4057   -0.6946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1806   -0.7068   -0.7445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4083    0.9185    0.5523 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8871    3.0607    0.1723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0944   -0.7304    1.6821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9500    0.3724    1.7565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6911    1.2035   -1.6794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4226    2.1665   -1.0235 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0710    4.1179    0.7108 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4899   -0.0713   -1.2727 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9477   -1.7451   -1.4872 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5077    0.9160    1.1280 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2247    0.6088    1.2393 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7017   -0.5797    1.0619 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1969   -2.2640    0.8561 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8231    1.8594   -1.1871 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5428    1.5131   -1.0932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1043   -3.1932    1.1494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8335   -2.9389   -0.5728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1324   -2.0951    1.6707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8836   -1.1204   -1.7044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7268   -1.1698    2.6068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2453    0.7866    2.7147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6292    1.0861   -2.7527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6681    2.5554    1.0429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0524    2.9629   -1.3942 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2341    5.0555    1.1886 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2  3  2  0  0  0  0
  2  6  1  0  0  0  0
  3  6  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  4 33  1  0  0  0  0
  5 16  1  0  0  0  0
  5 21  1  0  0  0  0
  5 38  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 10  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 11  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 17  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 12 13  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 15  2  0  0  0  0
 13 18  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 14 20  1  0  0  0  0
 15 34  1  0  0  0  0
 16 19  1  0  0  0  0
 17 22  3  0  0  0  0
 18 19  2  0  0  0  0
 18 35  1  0  0  0  0
 19 36  1  0  0  0  0
 20 21  2  0  0  0  0
 20 37  1  0  0  0  0
 21 39  1  0  0  0  0
 22 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
135241433

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.57
10 0.2
11 0.57
12 0.44
13 -0.14
15 -0.15
16 -0.15
17 -0.2
18 -0.15
19 -0.15
2 -0.21
20 -0.15
21 -0.3
22 -0.18
3 -0.21
33 0.37
34 0.15
35 0.15
36 0.15
37 0.15
38 0.27
39 0.15
4 -0.73
40 0.18
5 0.03
6 0.23
7 0.09
8 0.09
9 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 22 hydrophobe
1 4 donor
1 5 cation
1 5 donor
5 5 14 16 20 21 rings
6 13 14 15 16 18 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <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>
14

> <PUBCHEM_CONFORMER_ID>
080F9ED900000001

> <PUBCHEM_MMFF94_ENERGY>
28.3677

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.612

> <PUBCHEM_SHAPE_FINGERPRINT>
10763959 59 18338803312773520782
10928967 22 11891332075684786008
11089746 13 18336259063988710182
11315621 136 10087653610984320184
12422481 6 17969488481154157244
12596602 18 14562827524779732772
12633257 1 14779846935680259403
13103583 49 13912617026154571735
13941219 33 9151177584486009383
14251764 30 9295286153389670229
14251764 38 18342461391874855584
14739800 52 17750223713191374729
14848178 5 8862678867103814316
14848178 96 18342455971794374712
14950920 106 14057006048180861181
14951699 99 17968105278140558196
16067690 210 17604133874777829529
1768 210 18199174269177595805
17868525 174 18336823101201574602
17870717 6 13326854410043980579
21033648 29 17894633668750815112
21388113 180 18409728486812278868
22122407 14 18339369552350507905
23559900 14 18341618075484259154
25122255 55 10303824184809596152
2838139 119 18337383838787675109
314194 84 8214130837879593794
3472631 163 18342173311659807079
437795 96 18261662791939229605
5104073 3 18114178670481456634
56633871 153 8718531832083439553
57724786 102 18201455665694755322
60123966 16 18202569471543372500
633830 44 18410567401447290630
7970288 3 9150583818031826369
90127 26 18260835925082563338

> <PUBCHEM_SHAPE_MULTIPOLES>
426.96
15.77
3.66
1.36
7.07
3.03
0.09
12.44
-0.66
4.57
0.32
-1.68
0.12
1.97

> <PUBCHEM_SHAPE_SELFOVERLAP>
900.78

> <PUBCHEM_SHAPE_VOLUME>
240.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
