40728828
  -OEChem-05072412293D

 46 47  0     0  0  0  0  0  0999 V2000
    3.1451    2.7531    1.1055 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3368    2.9820   -1.1141 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.5508   -1.0530   -0.9565 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3493   -2.5124   -1.1276 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8790   -2.3550   -0.0139 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5598   -1.8007    0.9185 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7163   -2.5251    0.8544 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0209    0.0669    0.5127 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5630   -1.1526   -0.2240 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8326    1.3258    0.2192 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4352   -2.2885    0.0754 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3358   -3.5671   -0.6825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8891   -1.4574    0.5757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7607   -0.9796    1.5545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3279   -1.5968   -0.7410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5097   -0.7806   -0.1003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0709   -0.6413    1.2165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6381   -1.2585   -1.0790 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4877    2.8224    0.4344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9102   -0.4175   -0.4620 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2970    3.0038   -0.9354 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3866    2.6950    1.2813 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0051    3.0578   -1.4584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9053    2.7490    0.7582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0961    2.9303   -0.6117 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7847   -1.8412    1.7035 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7019   -3.5455    1.2534 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0597   -0.1392    1.5883 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9768    0.1868    0.2082 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8692    1.1920    0.5474 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8628    1.5350   -0.8552 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5128   -4.0031   -1.2551 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1679   -3.3673   -1.3624 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6691   -4.2804    0.0772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3276   -1.6737    1.9011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4309   -0.8648    2.5838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7130   -1.9582   -1.5530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7397   -0.2677    1.9873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9688   -1.3688   -2.1085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5905   -0.5769    0.3816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2770   -1.0338   -1.2898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9604    0.6348   -0.7589 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1395    3.1131   -1.6133 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5158    2.5510    2.3511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1442    3.2004   -2.5246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7630    2.6478    1.4165 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 19  1  0  0  0  0
  2 25  1  0  0  0  0
  3  9  2  0  0  0  0
  4 11  2  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 12  1  0  0  0  0
  6 11  1  0  0  0  0
  6 13  1  0  0  0  0
  6 35  1  0  0  0  0
  7 11  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 17  1  0  0  0  0
 14 36  1  0  0  0  0
 15 18  2  0  0  0  0
 15 37  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 16 20  1  0  0  0  0
 17 38  1  0  0  0  0
 18 39  1  0  0  0  0
 19 21  2  0  0  0  0
 19 22  1  0  0  0  0
 20 40  1  0  0  0  0
 20 41  1  0  0  0  0
 20 42  1  0  0  0  0
 21 23  1  0  0  0  0
 21 43  1  0  0  0  0
 22 24  2  0  0  0  0
 22 44  1  0  0  0  0
 23 25  2  0  0  0  0
 23 45  1  0  0  0  0
 24 25  1  0  0  0  0
 24 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
40728828

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
34
1 -0.33
10 0.23
11 0.57
12 0.3
13 0.12
14 -0.15
15 -0.15
16 -0.14
17 -0.15
18 -0.15
19 0.1
2 -0.19
20 0.14
21 -0.15
22 -0.15
23 -0.15
24 -0.15
25 0.19
3 -0.57
35 0.37
36 0.15
37 0.15
38 0.15
39 0.15
4 -0.57
43 0.15
44 0.15
45 0.15
46 0.15
5 -0.66
6 -0.55
7 0.36
8 0.06
9 0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 3 acceptor
1 4 acceptor
1 6 donor
6 13 14 15 16 17 18 rings
6 19 21 22 23 24 25 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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>
2

> <PUBCHEM_CONFORMER_ID>
026D78FC00000001

> <PUBCHEM_MMFF94_ENERGY>
66.311

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.372

> <PUBCHEM_SHAPE_FINGERPRINT>
10119406 146 16253077841274446790
10708813 3 17982727772944766495
11513181 2 17988936543260724839
11828042 279 17607793201022263679
12156800 1 17683769186862893104
12422481 6 18266764406328702569
13075007 39 17751658769175846907
13122387 1 16897083838774541024
13402501 40 18335413599444098016
14114211 80 17906194071460231236
14251757 17 18188190040863204621
15003188 8 18124300873173820976
151778 21 17611763588115904509
15210252 30 18114187488139018428
17093844 170 18264481957064032816
17357779 13 18410006632872570568
19930381 70 18266452281874373623
20567600 299 18055348295355797248
20621476 13 18266176317213785024
20775530 9 18336836269027712064
21285901 2 18114731728972363501
21298829 104 18272369819401430737
21641784 216 18044964319429709678
21860390 5 18270970145209473566
23352939 185 18343300328289918491
25265897 201 17270353068422784310
3014063 31 18410571764711589269
3052486 1 18190452776074841834
35225 105 17469036661981252079
474 4 18268427008868346955
532947 4 18267020733780868155
6443956 14 18340205296814156593

> <PUBCHEM_SHAPE_MULTIPOLES>
489.36
8.84
5.3
1.35
7.36
1.31
-0.05
-3.05
0.39
-4.42
0.93
0.37
0.4
1.08

> <PUBCHEM_SHAPE_SELFOVERLAP>
1005.011

> <PUBCHEM_SHAPE_VOLUME>
285.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$