315114
-OEChem-03272311543D
47 49 0 1 0 0 0 0 0999 V2000
-3.5069 -0.0083 -0.9142 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9261 0.0105 1.8586 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7380 -0.3324 0.3840 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8244 0.6413 0.1957 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5161 0.0268 0.4502 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7181 -1.3747 -0.1617 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.5733 0.8951 -0.2868 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0495 0.4944 0.4686 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7427 0.2446 -0.8200 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9123 -1.5417 -1.4726 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2136 -1.3484 -0.4882 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5640 -1.1932 -1.3108 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3989 -2.5305 0.7979 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2246 0.5581 -0.6067 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2633 1.5720 0.8453 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1092 1.8972 -1.3317 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8460 1.0244 1.9774 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4113 1.9926 -0.1164 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0125 0.3214 -1.8926 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0596 -0.1770 0.6881 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4563 -1.1722 1.7360 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4489 -0.0159 1.3047 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0295 1.5567 0.7406 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3646 0.9135 -1.6004 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3331 -0.9138 -2.2676 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0002 -2.5735 -1.8367 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4963 -2.0471 -1.2819 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8355 -1.5620 0.3889 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0356 -1.9080 -0.6270 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0404 -1.3337 -2.2874 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3629 -2.4888 1.1484 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0447 -2.5159 1.6827 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5506 -3.4991 0.3084 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0159 2.3411 0.7629 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6978 1.3952 -2.2120 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9582 2.4846 -1.7038 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3688 2.6009 -0.9392 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1687 1.2348 2.9809 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4180 2.3884 -0.2808 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7443 2.6783 -0.6528 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2129 2.0881 0.9572 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2352 -0.7400 -2.0521 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9726 0.8455 -1.9244 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4593 0.6919 -2.7642 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3043 -2.1868 1.3594 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8713 -1.0064 2.6442 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5159 -1.0441 1.9753 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 11 1 0 0 0 0
2 5 1 0 0 0 0
2 17 1 0 0 0 0
3 14 1 0 0 0 0
3 20 1 0 0 0 0
4 20 2 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 8 1 0 0 0 0
6 10 1 0 0 0 0
6 11 1 0 0 0 0
6 13 1 0 0 0 0
7 15 1 0 0 0 0
7 16 1 0 0 0 0
8 9 1 0 0 0 0
8 22 1 0 0 0 0
8 23 1 0 0 0 0
9 12 1 0 0 0 0
9 14 1 0 0 0 0
9 24 1 0 0 0 0
10 12 1 0 0 0 0
10 25 1 0 0 0 0
10 26 1 0 0 0 0
11 27 1 0 0 0 0
11 28 1 0 0 0 0
12 29 1 0 0 0 0
12 30 1 0 0 0 0
13 31 1 0 0 0 0
13 32 1 0 0 0 0
13 33 1 0 0 0 0
14 18 1 0 0 0 0
14 19 1 0 0 0 0
15 17 2 0 0 0 0
15 34 1 0 0 0 0
16 35 1 0 0 0 0
16 36 1 0 0 0 0
16 37 1 0 0 0 0
17 38 1 0 0 0 0
18 39 1 0 0 0 0
18 40 1 0 0 0 0
18 41 1 0 0 0 0
19 42 1 0 0 0 0
19 43 1 0 0 0 0
19 44 1 0 0 0 0
20 21 1 0 0 0 0
21 45 1 0 0 0 0
21 46 1 0 0 0 0
21 47 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
315114
> <PUBCHEM_CONFORMER_RMSD>
0.6
> <PUBCHEM_CONFORMER_DIVERSEORDER>
14
58
96
71
72
62
90
33
53
99
85
52
57
98
61
81
59
101
56
8
104
92
50
83
60
55
105
75
51
79
73
54
13
93
80
30
19
46
100
35
26
95
25
87
63
9
106
86
82
45
44
15
91
36
84
103
3
23
88
89
42
69
102
27
38
47
76
94
40
68
31
97
20
77
48
24
21
43
37
67
28
39
49
18
70
66
4
32
65
7
74
41
17
78
10
12
64
6
1
22
11
34
16
5
29
2
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.56
11 0.28
14 0.28
15 -0.29
17 -0.07
2 -0.36
20 0.66
21 0.06
3 -0.43
34 0.15
38 0.15
4 -0.57
5 0.28
7 0.42
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.4
> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 acceptor
1 4 acceptor
3 14 18 19 hydrophobe
5 1 5 6 7 11 rings
5 2 5 7 15 17 rings
6 5 6 8 9 10 12 rings
> <PUBCHEM_HEAVY_ATOM_COUNT>
21
> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0
> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
4
> <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>
0004CEEA0000000E
> <PUBCHEM_MMFF94_ENERGY>
83.6162
> <PUBCHEM_FEATURE_SELFOVERLAP>
36.361
> <PUBCHEM_SHAPE_FINGERPRINT>
10948715 1 16843620283848753481
11132069 177 18131358479250973205
11315181 36 18130783486852592056
11759241 127 13686006665941579496
11961588 58 15768634358205383153
12077114 3 18040712515795476045
121448 382 15051429631770922908
12403259 415 16200435788614630282
12403814 3 18334298669384908793
12592029 89 18261391088344523603
12633257 1 18409736140301439120
12670546 56 18261100890273241332
128620 24 12607400009805256860
12932764 1 18187940511652709844
13024252 1 15791728633594409061
13224815 77 16128664063083579372
13583140 156 18041284364984561528
13675066 3 17675924266389079552
14004511 7 18410009918791441064
14142880 1 18131072602376064809
14178342 30 18060145301379117403
14289901 80 17531814683092538300
14614273 12 18342177752518815063
14955137 171 15758847454729576155
15534591 1 16414091685601902201
16945 1 18336841826425294789
17349148 13 17703501160364083324
18186145 218 17489040248876917588
18981168 100 17274281511820354086
192875 21 18201988963014909037
200 152 17458620163940344927
20510252 161 17418382423377653155
2306618 200 18412822482594559529
23402539 116 18338506530575714727
23419403 2 14185875524164490167
23557571 272 17060338569136433702
23559900 14 18264476451068537280
2748010 2 17630916874217738807
312423 11 18264220277575128652
4340502 62 18128555786269249113
45790113 50 16660944217415930381
474 4 17775013344773546369
5706482 22 18408884014790344555
6992083 37 17967817166863913799
7097593 13 18186801374936073338
74978 22 18262241130875405788
7615 1 18262240040001205076
90316 7 18333733502669492708
9981440 41 17561076973616500290
> <PUBCHEM_SHAPE_MULTIPOLES>
408.69
7.58
2.02
1.76
7.51
0.37
-0.22
-0.84
-2.17
-1.04
0.02
0.07
0.04
-0.88
> <PUBCHEM_SHAPE_SELFOVERLAP>
874.23
> <PUBCHEM_SHAPE_VOLUME>
226.8
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$