146149741
  -OEChem-06142410133D

 47 48  0     0  0  0  0  0  0999 V2000
    0.9548   -1.4112    2.0804 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5962   -1.1741    0.3658 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6630   -1.7865   -1.1954 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4166   -1.6911   -0.2107 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6590   -2.0451   -1.2580 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2111   -0.0421   -0.3236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9595    0.1593   -1.2053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7876   -0.3332    1.1324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9284   -0.9610   -1.0467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7396   -1.4426    1.2373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0755    1.2289   -0.3620 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3255   -0.7269   -0.2548 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1575   -0.9447    0.6601 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6946   -1.1853    0.8957 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8222   -0.8964   -0.0631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3450    1.0461    0.4590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0232   -1.1654   -0.8479 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6488    0.6784   -0.6379 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4309    1.4062    0.4570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1874    2.2867    0.4157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4322    2.3290   -0.0723 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7743    2.7755    0.0511 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0564    3.8954   -0.2769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4754    1.1063   -0.9296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2380    0.2439   -2.2636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6390   -0.6350    1.7533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3674    0.5786    1.5780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3221   -1.9088   -1.4317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0481   -0.7199   -1.6449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1601   -2.4092    0.9365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4189   -1.5430    2.2793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5038    2.0866    0.0175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3440    1.4692   -1.4005 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1759   -0.1986    1.4640 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2683   -1.9176    1.1586 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6708    0.0949   -0.5032 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8091   -1.6445   -0.8636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1147    0.8700    1.5146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9387    0.1936    0.1126 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7273    1.2286   -0.8654 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2347    0.6891   -1.5674 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3500    0.8549    0.6888 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8456    1.4388    1.3829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7556    3.1993    0.8187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9916    3.2582   -0.0693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9126    1.4471   -0.4812 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3066    4.8888   -0.5680 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  2 14  1  0  0  0  0
  3  4  2  0  0  0  0
  3 12  1  0  0  0  0
  4 12  1  0  0  0  0
  5 17  3  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  6 17  1  0  0  0  0
  7  9  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 10  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 16  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 13  1  0  0  0  0
 12 18  1  0  0  0  0
 13 15  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 15  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 20  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 18 19  1  0  0  0  0
 18 40  1  0  0  0  0
 18 41  1  0  0  0  0
 19 22  1  0  0  0  0
 19 42  1  0  0  0  0
 19 43  1  0  0  0  0
 20 21  2  0  0  0  0
 20 44  1  0  0  0  0
 21 45  1  0  0  0  0
 21 46  1  0  0  0  0
 22 23  3  0  0  0  0
 23 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146149741

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.57
10 0.3
12 0.23
13 0.09
14 0.57
15 0.06
16 0.14
17 0.36
18 0.09
19 0.2
2 -0.66
20 -0.29
21 -0.3
22 -0.2
23 -0.18
3 -0.21
4 -0.21
44 0.15
45 0.15
46 0.15
47 0.18
5 -0.56
6 0.2
9 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 21 hydrophobe
1 23 hydrophobe
1 5 acceptor
6 2 6 7 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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>
-1

> <PUBCHEM_CONFORMER_ID>
08B6116D00000001

> <PUBCHEM_MMFF94_ENERGY>
35.6142

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.372

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 14634881833341966615
10595046 47 18269831068227006502
11089746 13 18259980471035117794
11135609 127 18130777972046375968
13668630 136 12031494485521138733
13955234 65 17677322789234734730
15183329 4 17632017442275412066
15840311 113 18336270055116047605
17844677 252 18413112749274301710
19784866 240 11095873874816266835
20281389 69 18188207590136355981
21033648 29 17749399199803239400
22224240 67 17240772740377255523
22849339 104 15338550651903054756
23559900 14 14188704425711875370
270888 7 18410012182545628864
2838139 119 18339078164826687149
2916195 48 18187925135896318648
3004659 81 17489308526105365286
3009799 131 15051155788940989027
3014063 24 9511457814527714889
3472631 163 18341613698352759605
34797466 226 18272939335826896119
3680242 22 17313375739116392480
393628 194 18045503277533324364
44317340 157 18272654558362901354
5104073 3 17676485068626771162
5718773 13 10231766569650694916
59755656 520 17749114344651058371
633830 44 18408036308521217450
6898599 12 18201715210663573855
90127 26 18335146392786679170
9658208 31 17676502648265854954

> <PUBCHEM_SHAPE_MULTIPOLES>
447.54
18.55
3.21
1.25
0.11
3.18
-0.19
16.97
1.77
-3.19
0.1
0.35
-0.63
-0.58

> <PUBCHEM_SHAPE_SELFOVERLAP>
898.434

> <PUBCHEM_SHAPE_VOLUME>
257.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
