5281810
-OEChem-10181916143D
55 58 0 1 0 0 0 0 0999 V2000
3.5017 -0.4226 0.5369 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7879 1.3008 -0.8646 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3034 -0.2809 -1.0101 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4487 -2.5967 0.4941 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0439 0.8628 -2.5157 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6022 -2.3801 2.2443 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4252 -0.6613 -1.8119 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6874 2.7481 1.2209 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9631 2.5118 1.8150 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2250 1.4164 1.2035 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.9149 -1.2176 0.2476 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9474 -0.7242 -0.9384 C 0 0 1 0 0 0 0 0 0 0 0 0
5.7317 -1.3665 0.4321 C 0 0 1 0 0 0 0 0 0 0 0 0
5.0110 0.4665 -1.1449 C 0 0 2 0 0 0 0 0 0 0 0 0
4.2452 -1.6344 0.6785 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5692 0.1092 -0.7842 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9929 -2.1669 2.0856 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4614 1.1826 -0.5680 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9017 1.9105 0.4827 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6652 0.3245 -1.3268 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6924 0.1960 -1.0318 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2515 0.9233 0.0183 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4560 1.7838 0.7795 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6893 0.7742 0.3094 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4430 -0.1815 -0.5484 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7592 -0.8079 -1.5180 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8746 -0.4533 -0.3400 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3223 2.1923 2.3697 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2762 -1.4692 0.5298 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8358 0.3050 -1.0118 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6330 -1.7259 0.7268 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1926 0.0484 -0.8147 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5914 -0.9670 0.0546 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8172 -1.4570 -1.7443 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1392 -0.7098 1.2105 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3499 1.3263 -0.5535 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8526 -2.3694 -0.0374 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1874 -0.6259 -1.5048 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3095 -1.4480 2.8486 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5090 -3.1156 2.2584 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8713 -1.0568 -0.8635 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0895 -3.1883 -0.1890 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9693 1.0638 -2.7376 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1543 -1.5317 2.0839 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0842 -0.2333 -2.1600 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2010 -1.5256 -2.1982 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2580 3.0710 2.1836 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2947 1.7797 2.0877 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7104 1.4162 2.8418 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4844 2.9961 3.0931 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5414 -2.0688 1.0618 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5411 1.1007 -1.6919 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9305 -2.5195 1.4069 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9344 0.6430 -1.3408 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0079 -1.9513 0.8794 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 16 1 0 0 0 0
2 16 1 0 0 0 0
2 18 1 0 0 0 0
3 12 1 0 0 0 0
3 41 1 0 0 0 0
4 13 1 0 0 0 0
4 42 1 0 0 0 0
5 14 1 0 0 0 0
5 43 1 0 0 0 0
6 17 1 0 0 0 0
6 44 1 0 0 0 0
7 21 1 0 0 0 0
7 26 1 0 0 0 0
8 19 1 0 0 0 0
8 28 1 0 0 0 0
9 23 1 0 0 0 0
9 47 1 0 0 0 0
10 24 2 0 0 0 0
11 33 1 0 0 0 0
11 55 1 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 34 1 0 0 0 0
13 15 1 0 0 0 0
13 35 1 0 0 0 0
14 16 1 0 0 0 0
14 36 1 0 0 0 0
15 17 1 0 0 0 0
15 37 1 0 0 0 0
16 38 1 0 0 0 0
17 39 1 0 0 0 0
17 40 1 0 0 0 0
18 19 2 0 0 0 0
18 20 1 0 0 0 0
19 23 1 0 0 0 0
20 21 2 0 0 0 0
20 45 1 0 0 0 0
21 22 1 0 0 0 0
22 23 2 0 0 0 0
22 24 1 0 0 0 0
24 25 1 0 0 0 0
25 26 2 0 0 0 0
25 27 1 0 0 0 0
26 46 1 0 0 0 0
27 29 2 0 0 0 0
27 30 1 0 0 0 0
28 48 1 0 0 0 0
28 49 1 0 0 0 0
28 50 1 0 0 0 0
29 31 1 0 0 0 0
29 51 1 0 0 0 0
30 32 2 0 0 0 0
30 52 1 0 0 0 0
31 33 2 0 0 0 0
31 53 1 0 0 0 0
32 33 1 0 0 0 0
32 54 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
5281810
> <PUBCHEM_CONFORMER_RMSD>
0.8
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
95
105
99
90
34
69
18
102
103
98
51
32
66
60
88
106
63
110
47
81
10
74
44
55
41
62
46
96
22
42
27
71
108
29
72
97
24
39
85
87
26
6
83
78
30
91
70
2
45
50
75
12
4
5
68
77
52
37
20
86
36
92
58
25
21
49
57
7
107
23
79
104
3
56
43
109
17
31
8
13
9
48
89
54
19
11
40
100
53
84
35
14
28
33
73
61
101
15
59
38
67
64
80
16
94
76
82
93
65
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
45
1 -0.56
10 -0.57
11 -0.53
12 0.28
13 0.28
14 0.28
15 0.28
16 0.56
17 0.28
18 0.08
19 0.08
2 -0.36
20 -0.15
21 0.08
22 0.09
23 0.08
24 0.47
25 -0.01
26 -0.07
27 0.03
28 0.28
29 -0.15
3 -0.68
30 -0.15
31 -0.15
32 -0.15
33 0.08
4 -0.68
41 0.4
42 0.4
43 0.4
44 0.4
45 0.15
46 0.15
47 0.45
5 -0.68
51 0.15
52 0.15
53 0.15
54 0.15
55 0.45
6 -0.68
7 -0.16
8 -0.36
9 -0.53
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.2
> <PUBCHEM_PHARMACOPHORE_FEATURES>
19
1 1 acceptor
1 10 acceptor
1 11 donor
1 2 acceptor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 acceptor
1 5 donor
1 6 acceptor
1 6 donor
1 7 acceptor
1 8 acceptor
1 9 donor
6 1 12 13 14 15 16 rings
6 18 19 20 21 22 23 rings
6 27 29 30 31 32 33 rings
6 7 21 22 24 25 26 rings
> <PUBCHEM_HEAVY_ATOM_COUNT>
33
> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5
> <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>
10
> <PUBCHEM_CONFORMER_ID>
0050981200000001
> <PUBCHEM_MMFF94_ENERGY>
119.5012
> <PUBCHEM_FEATURE_SELFOVERLAP>
96.527
> <PUBCHEM_SHAPE_FINGERPRINT>
10299344 5 18113621188248126047
11456790 92 17988657324460714851
11646440 116 17060342924649730225
117089 54 18055362340490757950
11796584 16 18408045121788724023
12166972 35 18335706074370611693
12236239 1 18337676313523952748
12788726 201 18343025454055462496
13150687 139 13695869187007024784
13533116 47 18260545636774600955
13540713 5 16843304955665906173
1361 2 16877948260727982030
13782708 43 18339071701301554231
13911987 19 17096677403740592468
14705955 166 15626226762583551715
15183329 4 17386002854317624533
15352257 5 17894630375028370539
15475509 35 18335690650530706418
15927050 60 17625252392496548924
16728300 4 18197490727728195991
17134984 74 17676487259107778970
17324776 126 15290385209424606723
19301679 30 17987243235488450478
19841028 212 18115021897474928706
20567600 247 18040151833806514859
208703 8 18338513020308546510
21267235 1 18060427914569699612
21421861 104 18058995302806604752
21792934 111 16559034883733495281
22956985 138 17768824069773867894
23516275 137 18042703714533057155
23522609 53 18120688844438858645
23559900 14 18041279980297608429
23569917 315 16773516681256817047
23569943 247 16371833047220814825
3004659 81 18333449854428254341
3178227 256 18060427945156580087
33382 64 17967811643715474667
335352 9 17632019745148380373
3383291 50 17917996087919166815
3411729 13 17487605545829078032
3472631 163 11458721499385662166
394071 54 17346023571933514704
4073 2 17168434877710648947
4098825 35 17458340802192961653
4112364 45 10375858680481992018
439807 62 18113335297617903531
46194498 28 16515405200747982470
465052 167 18342178881573019887
5104073 3 17918279774977816113
513532 50 16877935079410352192
54039377 194 18336546007160727126
57527295 17 16155107172303954372
6058803 2 16841335773738495277
6697151 62 18200008738959175813
8863177 126 18267025149218621811
9962374 69 17774994747849731669
> <PUBCHEM_SHAPE_MULTIPOLES>
614.56
20.34
2.43
1.9
19.74
0.14
-0.36
-13.31
2.58
-2.21
-1.82
-2.09
0.25
-0.93
> <PUBCHEM_SHAPE_SELFOVERLAP>
1344.447
> <PUBCHEM_SHAPE_VOLUME>
330.1
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$