4243822
  -OEChem-05191313303D

 52 54  0     1  0  0  0  0  0999 V2000
    4.2768    2.2414   -0.9482 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6662    3.0789    1.6000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4344   -2.4733    0.8250 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0567   -1.6745   -2.2762 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1266    1.4207    1.5838 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8029   -1.5430    0.5626 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5836    0.1672   -0.3809 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7138   -0.2912    0.0261 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4297    0.8420   -0.6380 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2906   -2.0816    0.0111 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5060   -1.1711    0.1297 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9935   -1.4209    0.3790 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9398   -2.1718   -0.8601 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8641    0.7056   -0.4355 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1626   -0.2012    0.1471 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4636   -1.9426   -1.1505 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5740    0.3321    1.5038 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7583    1.4450    0.4120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5046    2.1460    0.0609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6922   -1.9453    0.1512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2884   -2.1194    1.4000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4772   -1.6358   -0.9596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5131    2.2861    1.0142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6812    2.6638   -1.2223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6699   -1.9841    1.5381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8586   -1.5005   -0.8214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4549   -1.6745    0.4274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6979    2.9441    0.6846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8661    3.3218   -1.5520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8744    3.4619   -0.5985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5455   -1.2257   -0.6135 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9972   -1.1630    1.0989 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0558   -3.1948   -0.4808 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4830   -2.1285   -1.8128 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5836   -1.2040    0.0137 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5644    0.4374   -0.6452 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1056    0.8200   -1.5984 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6647    0.3792    1.5800 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2039   -0.3124    2.3082 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1770    1.3373    1.6767 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1986   -2.3298    0.8678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6881   -2.3596    2.2737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0877   -1.4847   -1.9564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3969    1.8846    2.0174 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0899    2.5990   -1.9843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1287   -2.1204    2.5136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4094   -1.2581   -1.7239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0017    3.7303   -2.5491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7965    3.9751   -0.8543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5989   -1.1590   -0.3226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4706   -2.0204   -1.3635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2626   -0.2470   -1.0160 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  2 28  1  0  0  0  0
  3 12  2  0  0  0  0
  4 16  2  0  0  0  0
  5 18  2  0  0  0  0
  6 27  1  0  0  0  0
  6 31  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  7 14  1  0  0  0  0
  8 12  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  9 18  1  0  0  0  0
  9 37  1  0  0  0  0
 10 16  1  0  0  0  0
 10 20  1  0  0  0  0
 10 41  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 32  1  0  0  0  0
 13 16  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 15 17  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 17 38  1  0  0  0  0
 17 39  1  0  0  0  0
 17 40  1  0  0  0  0
 18 19  1  0  0  0  0
 19 23  2  0  0  0  0
 19 24  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 25  1  0  0  0  0
 21 42  1  0  0  0  0
 22 26  2  0  0  0  0
 22 43  1  0  0  0  0
 23 28  1  0  0  0  0
 23 44  1  0  0  0  0
 24 29  2  0  0  0  0
 24 45  1  0  0  0  0
 25 27  2  0  0  0  0
 25 46  1  0  0  0  0
 26 27  1  0  0  0  0
 26 47  1  0  0  0  0
 28 30  2  0  0  0  0
 29 30  1  0  0  0  0
 29 48  1  0  0  0  0
 30 49  1  0  0  0  0
 31 50  1  0  0  0  0
 31 51  1  0  0  0  0
 31 52  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4243822

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
79
88
154
120
82
62
157
128
17
95
127
152
94
99
67
16
61
43
145
73
74
48
29
81
125
101
30
78
149
147
129
44
113
138
135
75
112
114
100
40
158
28
87
18
76
108
47
102
92
144
130
146
85
150
109
54
133
90
37
115
83
86
70
156
103
80
140
68
117
5
119
84
153
104
124
6
22
35
15
97
93
148
106
132
7
39
36
25
9
72
91
159
57
77
136
8
2
60
69
46
26
53
59
19
65
121
41
12
33
31
151
96
38
4
105
107
42
10
56
51
63
3
123
11
52
14
55
131
137
122
141
24
66
21
126
71
111
34
20
27
143
89
50
13
155
139
64
58
116
118
32
134
23
98
45
110
49
142

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
40
1 -0.38
10 -0.55
11 0.36
12 0.57
13 0.06
14 0.5
15 0.3
16 0.57
18 0.54
19 0.09
2 -0.19
20 0.12
21 -0.15
22 -0.15
23 -0.15
24 -0.15
25 -0.15
26 -0.15
27 0.08
28 0.19
29 -0.15
3 -0.57
30 -0.15
31 0.28
37 0.37
4 -0.57
41 0.37
42 0.15
43 0.15
44 0.15
45 0.15
46 0.15
47 0.15
48 0.15
49 0.15
5 -0.57
6 -0.36
7 -0.36
8 -0.42
9 -0.43

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 10 donor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 9 donor
5 7 8 11 12 14 rings
6 19 23 24 28 29 30 rings
6 20 21 22 25 26 27 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <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>
4

> <PUBCHEM_CONFORMER_ID>
0040C16E00000001

> <PUBCHEM_MMFF94_ENERGY>
87.086

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.749

> <PUBCHEM_SHAPE_FINGERPRINT>
10006869 2 18268429208318870588
10190206 1 17827392013422113116
104564 63 18341339950032685773
10670039 82 18265917851030897036
10688039 33 18260268564276389095
1100329 8 17469876688775819210
12156800 1 18052011119147820405
12293681 4 18334864964764861611
12422481 6 18197524864586492595
12788726 201 18269571566170996100
13004483 165 18336262461059713508
13140716 1 15457331237334906858
13402501 40 18410570695844832111
14028597 1 17604130585127384138
14068700 675 18060137695778266881
14363568 33 17831873712889615529
14790565 3 17111290170107609668
14840074 17 18128550433932837367
15131766 46 14978529924238995802
15484559 13 16897639092658583541
15968369 153 18202278134499297581
17138139 8 17766233706478113709
17357779 13 18341609335003499431
20642791 13 18341056225004723857
21236236 1 18412824651336454384
21641784 216 18189069692893591844
22182313 1 18059305253738137430
24893992 56 18114178688706025027
3052486 1 18190762872143803375
350125 39 18411981403797515396
4340502 62 17983587307934485833
469060 322 17603872156860657357
5104073 3 18338784612865956370

> <PUBCHEM_SHAPE_MULTIPOLES>
591.14
12.54
4.43
1.51
5.88
3.43
-0.01
-4.68
2.67
-3.92
-0.24
-0.37
0.11
-0.28

> <PUBCHEM_SHAPE_SELFOVERLAP>
1251.453

> <PUBCHEM_SHAPE_VOLUME>
335.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$