53477863
-OEChem-09032121213D
68 69 0 1 0 0 0 0 0999 V2000
2.4613 0.5766 -0.2248 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5709 1.2635 0.4046 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2200 2.6596 -0.7096 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8265 -0.5983 0.2384 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3766 1.2097 -1.8305 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0978 -0.8818 -0.3497 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6462 2.6023 -0.8000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6183 -1.6424 -0.0136 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5447 -3.6433 -0.3331 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3300 3.5553 2.1072 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9788 1.2513 -0.9696 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0990 -2.4745 1.8381 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1457 0.3054 0.6283 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3056 -4.4333 -0.0353 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.4246 1.4206 -1.4222 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5715 0.7705 0.6544 C 0 0 1 0 0 0 0 0 0 0 0 0
4.5843 -1.5004 0.1049 C 0 0 1 0 0 0 0 0 0 0 0 0
4.0121 -0.5870 1.2088 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7061 1.4566 -0.1148 C 0 0 1 0 0 0 0 0 0 0 0 0
5.7270 -0.8007 -0.6529 C 0 0 1 0 0 0 0 0 0 0 0 0
5.2689 0.5520 -1.2159 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2260 0.6366 0.4828 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7140 2.0767 0.5272 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2131 -0.2857 -0.1950 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6863 2.1100 1.1494 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1773 -0.1079 0.4191 C 0 0 1 0 0 0 0 0 0 0 0 0
5.0379 -2.8314 0.7082 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2882 3.5103 1.1486 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4156 -0.7785 0.1663 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.3401 -0.1324 -0.8801 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.8307 -2.1794 0.6394 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.8514 -0.2578 -0.6455 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.5188 -3.2897 -0.3583 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6939 0.4675 -1.6747 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2849 1.4326 1.4816 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7921 -1.7150 -0.6258 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7514 -0.4346 2.0042 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1607 -1.0995 1.6720 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5058 1.7577 0.5716 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1007 -1.4243 -1.4722 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5149 0.4040 -1.9985 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3626 0.2749 1.5118 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4077 2.7112 1.0894 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1893 -0.1052 -1.2760 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6460 1.7357 2.1811 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1862 -0.4854 1.4508 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8197 -2.6926 1.4621 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1935 -3.3497 1.1747 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8570 3.2127 0.0032 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7116 3.7701 0.1729 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5434 4.2586 1.4373 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5492 -0.0340 0.9767 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7169 0.6211 -2.5258 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4306 -0.1335 1.0576 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4943 3.5600 -0.7332 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6499 -1.8238 0.9412 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1041 -0.5596 -1.8631 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8845 -2.1982 0.9322 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8204 -4.4853 0.0675 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1745 -1.3027 -0.6456 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6959 4.4561 2.0917 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4648 -3.5846 -0.3257 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7861 -2.9929 -1.3767 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4208 1.6259 -1.7500 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3779 -3.3562 2.1397 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6166 0.0765 -2.7040 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7981 1.2139 0.6408 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0899 -5.1208 -0.6883 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 22 1 0 0 0 0
2 25 1 0 0 0 0
2 26 1 0 0 0 0
3 19 1 0 0 0 0
3 49 1 0 0 0 0
4 20 1 0 0 0 0
4 52 1 0 0 0 0
5 21 1 0 0 0 0
5 53 1 0 0 0 0
6 26 1 0 0 0 0
6 29 1 0 0 0 0
7 23 1 0 0 0 0
7 55 1 0 0 0 0
8 24 1 0 0 0 0
8 56 1 0 0 0 0
9 27 1 0 0 0 0
9 59 1 0 0 0 0
10 28 1 0 0 0 0
10 61 1 0 0 0 0
11 30 1 0 0 0 0
11 64 1 0 0 0 0
12 31 1 0 0 0 0
12 65 1 0 0 0 0
13 32 1 0 0 0 0
13 67 1 0 0 0 0
14 33 1 0 0 0 0
14 68 1 0 0 0 0
15 34 2 0 0 0 0
16 18 1 0 0 0 0
16 19 1 0 0 0 0
16 35 1 0 0 0 0
17 18 1 0 0 0 0
17 20 1 0 0 0 0
17 27 1 0 0 0 0
17 36 1 0 0 0 0
18 37 1 0 0 0 0
18 38 1 0 0 0 0
19 21 1 0 0 0 0
19 39 1 0 0 0 0
20 21 1 0 0 0 0
20 40 1 0 0 0 0
21 41 1 0 0 0 0
22 23 1 0 0 0 0
22 24 1 0 0 0 0
22 42 1 0 0 0 0
23 25 1 0 0 0 0
23 43 1 0 0 0 0
24 26 1 0 0 0 0
24 44 1 0 0 0 0
25 28 1 0 0 0 0
25 45 1 0 0 0 0
26 46 1 0 0 0 0
27 47 1 0 0 0 0
27 48 1 0 0 0 0
28 50 1 0 0 0 0
28 51 1 0 0 0 0
29 30 1 0 0 0 0
29 31 1 0 0 0 0
29 54 1 0 0 0 0
30 32 1 0 0 0 0
30 57 1 0 0 0 0
31 33 1 0 0 0 0
31 58 1 0 0 0 0
32 34 1 0 0 0 0
32 60 1 0 0 0 0
33 62 1 0 0 0 0
33 63 1 0 0 0 0
34 66 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
53477863
> <PUBCHEM_CONFORMER_RMSD>
1.2
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
24
30
17
10
5
13
39
36
26
37
35
18
29
19
20
25
31
8
34
22
27
6
7
15
40
41
11
28
38
33
3
16
14
32
4
23
12
21
2
9
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
44
1 -0.56
10 -0.68
11 -0.68
12 -0.68
13 -0.68
14 -0.68
15 -0.57
16 0.28
19 0.28
2 -0.56
20 0.28
21 0.28
22 0.28
23 0.28
24 0.28
25 0.28
26 0.56
27 0.28
28 0.28
29 0.28
3 -0.68
30 0.28
31 0.28
32 0.34
33 0.28
34 0.45
4 -0.68
49 0.4
5 -0.68
52 0.4
53 0.4
55 0.4
56 0.4
59 0.4
6 -0.56
61 0.4
64 0.4
65 0.4
66 0.06
67 0.4
68 0.4
7 -0.68
8 -0.68
9 -0.68
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
13.4
> <PUBCHEM_PHARMACOPHORE_FEATURES>
28
1 1 acceptor
1 10 acceptor
1 10 donor
1 11 acceptor
1 11 donor
1 12 acceptor
1 12 donor
1 13 acceptor
1 13 donor
1 14 acceptor
1 14 donor
1 15 acceptor
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 7 acceptor
1 7 donor
1 8 acceptor
1 8 donor
1 9 acceptor
1 9 donor
6 16 17 18 19 20 21 rings
6 2 22 23 24 25 26 rings
> <PUBCHEM_HEAVY_ATOM_COUNT>
34
> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
14
> <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>
6
> <PUBCHEM_CONFORMER_ID>
033001E700000001
> <PUBCHEM_MMFF94_ENERGY>
96.0548
> <PUBCHEM_FEATURE_SELFOVERLAP>
142.25
> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 18113892729492943541
10835480 77 18336260262210849644
10906281 52 18271537394746689987
11135609 187 18042412490317602660
11578080 2 13263269725418716244
117089 54 17912937080607454166
11796584 16 18408317813219768962
12760667 363 18272931596506558753
12788726 201 18270392785788226929
13533116 47 18411980239676261706
13690498 29 18189898802334550231
14068700 675 17346591985323148641
14347332 77 18271804562755074380
14931854 50 18339344290128391309
15082195 135 18334020501865689660
15183329 4 18409163299222932045
15250474 111 18337956693205128610
18222031 100 17418093247619662672
19958102 18 18262228916094099845
21279426 13 18334012787481881555
23559900 14 18338508733566707777
23576562 1 17895749738390180253
3004659 81 18260542329887017032
335352 9 18411132546508119917
3633792 109 18113898213406674372
4073 2 17822014258884442666
44062 13 18337386153954830679
504579 68 18336840723362693556
59755656 215 18341891857577924439
6009941 240 17967530194487644355
> <PUBCHEM_SHAPE_MULTIPOLES>
611.66
17.69
4.17
1.37
0.66
1.67
0.03
5.23
-7.09
1.22
1.27
0.59
-0.64
-0.49
> <PUBCHEM_SHAPE_SELFOVERLAP>
1244.195
> <PUBCHEM_SHAPE_VOLUME>
348.5
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$