19679687
  -OEChem-05042417533D

 47 49  0     0  0  0  0  0  0999 V2000
    0.0372    0.8216   -0.9355 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4764   -3.9294   -0.8524 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1810   -0.4347   -1.9427 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.3510   -1.8803    0.2681 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5885   -0.0162    0.7676 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8769   -1.6526   -0.6591 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4345   -1.4833   -0.1661 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0954    4.0616   -0.1323 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3726    2.6337    0.3634 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6289    4.4617    0.0866 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3057    1.6777   -0.0723 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6657    3.5403   -0.6789 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0720    2.1084   -0.5222 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3873    0.2530   -0.0638 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2240   -0.3370   -0.5094 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5309   -0.5170    0.3582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3648   -2.2810   -0.5143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8046   -1.9197    0.0367 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4494   -2.7059    0.6716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7174   -0.7726    0.3611 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0624   -4.1595    0.5014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3661   -0.0822   -0.6629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9157   -0.3972    1.6898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2132    0.9833   -0.3580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7628    0.6685    1.9946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4113    1.3587    0.9708 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7570    4.7639    0.3871 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3295    4.1318   -1.2024 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3526    2.3276   -0.0171 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4226    2.6315    1.4591 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    4.4180    1.1599 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4717    5.4987   -0.2310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3565    3.7022   -0.3183 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6868    3.8000   -1.7445 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6621   -2.2945   -0.7342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2366   -0.5174    0.0686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1494   -2.4379   -0.8658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8156   -2.6571    0.8483 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6878   -2.5058    1.7220 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3223   -2.4789    0.0498 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8807   -4.8201    0.8007 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8013   -4.3688   -0.5413 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1784   -4.3954    1.1031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4143   -0.9255    2.4963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7178    1.5209   -1.1553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9166    0.9612    3.0292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0705    2.1886    1.2081 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 15  1  0  0  0  0
  2 17  2  0  0  0  0
  3 22  1  0  0  0  0
  4 16  1  0  0  0  0
  4 19  1  0  0  0  0
  5 16  2  0  0  0  0
  6 15  1  0  0  0  0
  6 17  1  0  0  0  0
  6 35  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 36  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 11  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 12  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
 12 13  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 18 20  1  0  0  0  0
 18 37  1  0  0  0  0
 18 38  1  0  0  0  0
 19 21  1  0  0  0  0
 19 39  1  0  0  0  0
 19 40  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  2  0  0  0  0
 21 41  1  0  0  0  0
 21 42  1  0  0  0  0
 21 43  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  1  0  0  0  0
 23 44  1  0  0  0  0
 24 26  1  0  0  0  0
 24 45  1  0  0  0  0
 25 26  2  0  0  0  0
 25 46  1  0  0  0  0
 26 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
19679687

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.08
11 -0.18
12 0.18
13 -0.14
14 -0.09
15 0.1
16 0.81
17 0.5
18 0.44
19 0.28
2 -0.38
20 -0.14
22 0.19
23 -0.15
24 -0.15
25 -0.15
26 -0.15
3 -0.19
35 0.37
36 0.37
4 -0.43
44 0.15
45 0.15
46 0.15
47 0.15
5 -0.57
6 -0.49
7 -0.73
9 0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 2 acceptor
1 5 acceptor
1 6 donor
1 7 donor
5 1 11 13 14 15 rings
6 20 22 23 24 25 26 rings
6 8 9 10 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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>
7

> <PUBCHEM_CONFORMER_ID>
012C49C700000001

> <PUBCHEM_MMFF94_ENERGY>
59.0964

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.615

> <PUBCHEM_SHAPE_FINGERPRINT>
11370993 144 18260829306807102381
12107183 9 18268716022029321713
12166972 35 18343297055435317555
12403260 363 18270674385472346327
12422481 6 17700406984024715430
12633257 1 18411420622396098045
12788726 201 17972321716402574754
13134695 92 18335423439229744270
13140716 1 18337399326508575771
13402501 40 18115581527370767749
13583140 156 18114747139441778043
13590594 115 18265616472632547176
14178342 30 17908407401594834954
14466204 15 18267020557618565841
14790565 3 17758120684902121852
15042514 8 17832702375463688442
15081414 286 18410294683961234562
15475509 8 17986416450373657492
1601671 61 18410862079221339422
16087824 20 18193839245238210876
20715895 44 18341899537686636873
20739085 24 18340775836301655566
21033648 29 17240469322228130309
21478907 32 18048312246120475154
21864079 5 18200328739575727561
22849341 161 18339089181169491602
345986 75 17679851618696906442
474 4 18343024380952045599
5104073 3 18335423529767014377
6328613 192 18269281312919578764
79837 15 17327457429309117016
9981440 41 17760924447572166472

> <PUBCHEM_SHAPE_MULTIPOLES>
513.79
10.97
5.68
1.24
10.44
0.95
-0.18
-0.46
-3.75
-8.06
0.4
1.54
-0.11
-1.31

> <PUBCHEM_SHAPE_SELFOVERLAP>
1066.943

> <PUBCHEM_SHAPE_VOLUME>
295.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$