5281895
-OEChem-03232316143D
68 72 0 1 0 0 0 0 0999 V2000
-8.5845 0.6561 0.5741 S 0 0 0 0 0 0 0 0 0 0 0 0
3.0360 0.8734 0.5985 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8806 -0.4610 0.0888 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6277 3.1800 0.2372 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.8145 -0.0271 -0.7086 O 0 0 0 0 0 0 0 0 0 0 0 0
7.4816 2.6516 0.7365 O 0 0 0 0 0 0 0 0 0 0 0 0
8.3390 0.3356 -0.7964 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7002 -2.2808 -0.9433 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9108 -2.7794 0.3779 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.1614 0.3379 0.2972 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.1945 -0.0422 1.7853 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.4096 2.0938 0.4788 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6604 0.2975 0.2728 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0052 -1.0833 0.0696 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5125 -1.0329 0.2440 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1388 -0.1012 0.1025 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1067 -0.0737 -0.8317 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1199 1.2454 -0.8047 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8306 -2.0036 0.9644 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2570 -1.4315 0.8720 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4192 1.3175 -0.7850 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1666 -2.4083 0.0995 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4299 0.9271 1.6706 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6313 -0.0447 -0.7653 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6539 -2.3108 0.4253 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3454 -1.1278 -0.2072 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2934 0.8275 -0.0749 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.3644 1.0116 -1.3346 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7510 -1.1025 -0.1841 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1935 1.9034 0.5332 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.7608 1.0197 -1.3132 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4545 -0.0347 -0.7339 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6087 1.8308 -0.0411 C 0 0 2 0 0 0 0 0 0 0 0 0
6.1309 -0.5756 -0.5810 C 0 0 1 0 0 0 0 0 0 0 0 0
7.1508 0.4014 -0.0095 C 0 0 1 0 0 0 0 0 0 0 0 0
6.5357 -1.9891 -0.3136 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1960 -1.4145 -0.9651 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7542 -0.6569 1.2465 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3278 -0.2877 -0.9651 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8741 -0.4990 -1.8204 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4360 0.9019 -1.7984 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5378 2.2517 -0.6808 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7967 -3.0439 0.6255 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4760 -1.9806 2.0008 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9061 -2.1295 0.3320 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6883 -1.2969 1.8703 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7568 1.8682 0.1012 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7220 1.9186 -1.6502 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7052 -3.1406 0.7713 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0318 -2.7837 -0.9231 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9278 1.9014 1.7408 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6275 1.0976 1.8891 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8263 0.3058 2.4798 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1431 -3.2400 0.1086 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7765 -2.2291 1.5130 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1226 1.0347 -1.1405 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8652 1.8480 -1.8145 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2984 -1.9291 0.2647 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2183 1.8077 1.6258 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2977 1.8533 -1.7579 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6262 2.2354 -1.0609 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9853 -0.4600 -1.6621 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4197 0.1240 1.0180 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2227 3.8540 0.6082 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3387 2.6879 0.2797 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0153 0.8774 -0.3563 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9844 -3.2051 -0.7784 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.4732 0.5215 -0.6200 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 10 1 0 0 0 0
1 11 2 0 0 0 0
1 12 2 0 0 0 0
2 16 1 0 0 0 0
2 27 1 0 0 0 0
3 27 1 0 0 0 0
3 34 1 0 0 0 0
4 30 1 0 0 0 0
4 64 1 0 0 0 0
5 32 1 0 0 0 0
6 33 1 0 0 0 0
6 65 1 0 0 0 0
7 35 1 0 0 0 0
7 66 1 0 0 0 0
8 36 1 0 0 0 0
8 67 1 0 0 0 0
9 36 2 0 0 0 0
10 68 1 0 0 0 0
13 14 1 0 0 0 0
13 16 1 0 0 0 0
13 18 1 0 0 0 0
13 23 1 0 0 0 0
14 15 1 0 0 0 0
14 19 1 0 0 0 0
14 37 1 0 0 0 0
15 17 1 0 0 0 0
15 22 1 0 0 0 0
15 38 1 0 0 0 0
16 20 1 0 0 0 0
16 39 1 0 0 0 0
17 21 1 0 0 0 0
17 24 1 0 0 0 0
17 40 1 0 0 0 0
18 21 1 0 0 0 0
18 41 1 0 0 0 0
18 42 1 0 0 0 0
19 20 1 0 0 0 0
19 43 1 0 0 0 0
19 44 1 0 0 0 0
20 45 1 0 0 0 0
20 46 1 0 0 0 0
21 47 1 0 0 0 0
21 48 1 0 0 0 0
22 25 1 0 0 0 0
22 49 1 0 0 0 0
22 50 1 0 0 0 0
23 51 1 0 0 0 0
23 52 1 0 0 0 0
23 53 1 0 0 0 0
24 26 2 0 0 0 0
24 28 1 0 0 0 0
25 26 1 0 0 0 0
25 54 1 0 0 0 0
25 55 1 0 0 0 0
26 29 1 0 0 0 0
27 30 1 0 0 0 0
27 56 1 0 0 0 0
28 31 2 0 0 0 0
28 57 1 0 0 0 0
29 32 2 0 0 0 0
29 58 1 0 0 0 0
30 33 1 0 0 0 0
30 59 1 0 0 0 0
31 32 1 0 0 0 0
31 60 1 0 0 0 0
33 35 1 0 0 0 0
33 61 1 0 0 0 0
34 35 1 0 0 0 0
34 36 1 0 0 0 0
34 62 1 0 0 0 0
35 63 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
5281895
> <PUBCHEM_CONFORMER_RMSD>
1
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
13
7
11
34
33
16
18
26
2
29
6
32
5
4
35
17
23
3
10
19
20
28
31
22
8
15
27
12
24
9
14
25
21
30
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
35
1 1.67
10 -0.68
11 -0.65
12 -0.65
16 0.28
17 0.14
2 -0.56
24 -0.14
25 0.14
26 -0.14
27 0.56
28 -0.15
29 -0.15
3 -0.56
30 0.28
31 -0.15
32 0.08
33 0.28
34 0.34
35 0.28
36 0.66
4 -0.68
5 -0.27
57 0.15
58 0.15
6 -0.68
60 0.15
64 0.4
65 0.4
66 0.4
67 0.5
68 0.5
7 -0.68
8 -0.65
9 -0.57
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7.6
> <PUBCHEM_PHARMACOPHORE_FEATURES>
20
1 10 acceptor
1 11 acceptor
1 12 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 4 donor
1 6 acceptor
1 6 donor
1 7 acceptor
1 7 donor
1 8 acceptor
1 9 acceptor
3 8 9 36 anion
4 1 10 11 12 anion
5 13 14 16 19 20 rings
6 13 14 15 17 18 21 rings
6 15 17 22 24 25 26 rings
6 24 26 28 29 31 32 rings
6 3 27 30 33 34 35 rings
> <PUBCHEM_HEAVY_ATOM_COUNT>
36
> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
10
> <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>
1
> <PUBCHEM_CONFORMER_ID>
0050986700000001
> <PUBCHEM_MMFF94_ENERGY>
108.8212
> <PUBCHEM_FEATURE_SELFOVERLAP>
101.796
> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 17748821922007723625
10162869 55 8070023346864959328
10165383 225 18410855461236119707
10299344 5 18131068234188148341
10580692 12 18412545413837303321
10835480 77 18339919424645353608
11135926 11 18113887278367470647
11181472 205 17346048783106763953
12082328 90 18272646892379463511
13533116 47 18202561796626679072
13617811 41 17312825957780361668
13914758 101 15698002920879358803
14118638 360 16950551144114366805
14394314 77 18338519643581257409
14849402 71 18411980291628099153
14856354 85 14996283639165568923
14933364 13 18334855030557512622
15131766 46 15551881252842336440
15183329 4 17418095438021049206
15276724 80 18337104579613305557
15301273 46 18113340803944961409
15461852 350 17632569484404436573
15840311 113 18334577970886836509
18608769 82 18187365467778362259
19315958 150 18409730699126488396
19611394 137 17458639951503544145
20105231 36 17821734922859630307
21033648 29 18264476468470063400
21267235 1 18186803561179824767
21279426 13 18408036308605327838
21521721 280 18410854382154791250
22224240 67 12179845000380912993
23559900 14 18410848906825856168
24771293 8 18043523027036938876
2747138 104 17530969077284082093
3092352 35 17703789224559468463
335352 9 18334573568882617423
3633792 109 18342460357272443050
4073 2 18042123314469681666
4093350 32 17989205945411348838
4098825 35 18341330020279287391
4339292 15 15482374466589783741
439807 62 18408324363920504174
44280117 145 18126282184949069671
5758199 1 18260545632759111203
6328613 192 18413107281997003993
6698420 124 18411706478645879883
> <PUBCHEM_SHAPE_MULTIPOLES>
680.15
28.32
2.6
1.11
15.86
0.22
0.12
-6.73
0.2
-3.89
0.31
0.9
-0.15
1.11
> <PUBCHEM_SHAPE_SELFOVERLAP>
1456.137
> <PUBCHEM_SHAPE_VOLUME>
378.5
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$