5280934
-OEChem-02282312423D
50 49 0 0 0 0 0 0 0999 V2000
4.1813 -0.9790 -0.6113 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5798 0.2316 1.2706 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7602 2.7874 0.0367 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6525 2.2005 0.1142 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8161 1.7643 -0.3899 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6977 3.2044 0.6150 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2191 2.3801 -0.3787 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0946 2.5857 0.7615 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2931 1.3937 -0.8275 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7513 2.0080 -0.4639 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3720 0.1808 0.0653 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1060 0.7309 -0.6733 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8919 -0.3667 0.3290 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7767 -1.7053 -0.3402 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6093 -2.2665 -0.6898 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2726 -1.6257 -0.4552 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7328 -1.9587 0.9051 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0570 -3.0132 1.1573 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5000 -3.9923 0.1107 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8070 -3.5600 -0.5356 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7628 3.6297 -0.6660 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0301 3.1935 1.0196 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9361 1.8337 -0.8789 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6404 1.3377 0.7905 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5812 1.3932 -1.3947 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7752 0.9052 0.2899 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3856 3.6064 1.5865 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7465 4.0517 -0.0800 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4498 2.7376 0.6324 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2423 3.2537 -1.0411 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7629 3.3764 1.1289 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0600 1.8538 1.5753 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0941 1.0742 -1.8573 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2789 1.8717 -0.8287 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9699 2.7230 -1.2550 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6128 0.4880 -1.6047 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0308 -0.1790 0.9742 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7651 -0.4072 0.9923 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6986 -2.2385 -0.5585 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6221 -3.2438 -1.1652 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5919 -1.9363 -1.2555 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3259 -0.5390 -0.5638 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2427 -1.7592 -0.0203 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0027 -1.3038 1.7293 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4134 -3.1702 2.1718 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2640 -4.1449 -0.6585 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6372 -4.9697 0.5886 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7112 -2.5924 -1.0384 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1197 -4.2974 -1.2819 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6045 -3.4797 0.2106 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 43 1 0 0 0 0
2 11 2 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 21 1 0 0 0 0
3 22 1 0 0 0 0
4 6 1 0 0 0 0
4 23 1 0 0 0 0
4 24 1 0 0 0 0
5 7 1 0 0 0 0
5 25 1 0 0 0 0
5 26 1 0 0 0 0
6 8 1 0 0 0 0
6 27 1 0 0 0 0
6 28 1 0 0 0 0
7 9 1 0 0 0 0
7 29 1 0 0 0 0
7 30 1 0 0 0 0
8 10 1 0 0 0 0
8 31 1 0 0 0 0
8 32 1 0 0 0 0
9 11 1 0 0 0 0
9 33 1 0 0 0 0
9 34 1 0 0 0 0
10 12 2 0 0 0 0
10 35 1 0 0 0 0
12 13 1 0 0 0 0
12 36 1 0 0 0 0
13 14 1 0 0 0 0
13 37 1 0 0 0 0
13 38 1 0 0 0 0
14 15 2 0 0 0 0
14 39 1 0 0 0 0
15 16 1 0 0 0 0
15 40 1 0 0 0 0
16 17 1 0 0 0 0
16 41 1 0 0 0 0
16 42 1 0 0 0 0
17 18 2 0 0 0 0
17 44 1 0 0 0 0
18 19 1 0 0 0 0
18 45 1 0 0 0 0
19 20 1 0 0 0 0
19 46 1 0 0 0 0
19 47 1 0 0 0 0
20 48 1 0 0 0 0
20 49 1 0 0 0 0
20 50 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
5280934
> <PUBCHEM_CONFORMER_RMSD>
1.4
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
51
55
19
56
35
72
15
67
20
11
78
69
46
83
27
8
21
34
10
71
32
77
33
64
28
7
42
14
17
47
76
6
29
48
59
66
62
60
73
30
63
16
75
61
54
68
24
3
36
13
58
25
70
86
23
38
37
52
87
84
74
50
82
9
44
22
65
57
49
26
85
18
12
39
5
79
43
81
31
40
2
45
41
53
80
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.65
10 -0.29
11 0.66
12 -0.29
13 0.28
14 -0.29
15 -0.29
16 0.28
17 -0.29
18 -0.29
19 0.14
2 -0.57
35 0.15
36 0.15
39 0.15
40 0.15
43 0.5
44 0.15
45 0.15
8 0.14
9 0.06
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
13
> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 acceptor
1 20 hydrophobe
3 1 2 11 anion
> <PUBCHEM_HEAVY_ATOM_COUNT>
20
> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0
> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0
> <PUBCHEM_BOND_DEF_STEREO_COUNT>
3
> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0
> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0
> <PUBCHEM_COMPONENT_COUNT>
1
> <PUBCHEM_CACTVS_TAUTO_COUNT>
1
> <PUBCHEM_CONFORMER_ID>
005094A600000001
> <PUBCHEM_MMFF94_ENERGY>
10.2711
> <PUBCHEM_FEATURE_SELFOVERLAP>
20.355
> <PUBCHEM_SHAPE_FINGERPRINT>
10693767 8 17482251014438567359
12038231 1 18266462001305944430
12788726 201 18340777051825042064
14117953 113 16609410889143086117
14251740 79 18341624736382072696
14251751 93 18409444795621595145
14251757 17 18059025977162098966
14251757 5 18120105136802325084
14916288 52 17329714735033680357
15006816 218 18338237063620467077
15322534 239 18410020909628868326
16120349 306 18337099077945037024
16719943 64 18336827593320485018
17093844 170 18411979148907614250
17859628 97 18409450302154965905
20775438 99 16257538104570400991
23559900 14 18271239546970486808
3027735 51 18413111670968322651
3084891 72 18339360880531546139
338550 245 18335427811965491524
5282940 2 18264769861706440569
5309563 4 16462492603747227850
6287921 2 17623284970746165187
9543594 6 18124313809868569158
> <PUBCHEM_SHAPE_MULTIPOLES>
399.85
9.08
5.65
0.99
5.34
2.85
-0.14
-3.27
1.1
-0.39
-0.46
0.12
0.18
-0.61
> <PUBCHEM_SHAPE_SELFOVERLAP>
749.198
> <PUBCHEM_SHAPE_VOLUME>
247
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$