46873830
-OEChem-10081917073D
62 64 0 1 0 0 0 0 0999 V2000
1.3761 0.9316 -2.0186 P 0 0 2 0 0 0 0 0 0 0 0 0
3.4058 -0.2723 -0.0985 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8363 1.5427 -1.2679 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2855 -0.4303 -1.1520 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0362 -1.8119 2.2590 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7001 -3.2970 2.1837 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1046 1.5822 -1.9317 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5737 4.0895 0.1320 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2044 2.1886 1.9833 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6505 1.4706 3.0791 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2939 -2.2296 -2.8307 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4630 0.4234 -3.5528 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1553 3.1679 1.4402 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2138 -1.0613 -2.4501 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4891 1.8558 -1.6151 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9263 -0.3398 0.6596 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7318 -0.2386 -0.0474 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.8270 -2.3192 0.5004 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.6948 -4.3438 0.3356 N 0 0 0 0 0 0 0 0 0 0 0 0
2.9842 0.1137 1.2168 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7923 -1.1267 2.0995 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7928 -2.0835 1.4468 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4751 -1.1116 -0.7754 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1936 -2.3986 0.0052 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9683 2.6147 -0.8389 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5622 3.1379 0.4619 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.1867 1.8902 1.0498 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.7173 1.1895 -0.1891 C 0 0 1 0 0 0 0 0 0 0 0 0
4.0327 1.0751 1.7636 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5632 2.0508 -0.6752 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1110 -1.4434 -2.0880 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1443 2.3238 0.8999 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5791 -0.9502 -0.3452 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8855 -0.9407 0.3866 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5025 -2.2757 -0.2421 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7319 -2.9739 0.2157 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0229 0.6406 1.1445 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4468 -0.8604 3.1038 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7997 -1.6172 1.4529 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3907 -2.9804 -0.4657 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0774 -3.0503 0.0094 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9776 3.3651 -1.6375 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8462 3.6239 1.1307 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4221 1.2862 1.5531 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7250 1.5397 -0.4428 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0164 0.5955 1.8315 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5225 1.2331 0.0488 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1150 2.8390 -0.3306 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4480 2.0764 -0.1195 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2074 2.8896 0.8923 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4521 -1.8965 1.3845 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0457 -3.8618 1.7384 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1316 4.8539 -0.2754 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8063 2.7298 2.6863 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3218 2.0955 3.4027 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7057 -0.4114 -0.6770 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6927 -2.4568 -3.6976 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6733 1.0738 -4.2562 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2035 3.9552 0.8715 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6060 -2.8358 -0.4728 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5105 -4.8616 0.6446 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8602 -4.8800 0.1224 H 0 0 0 0 0 0 0 0 0 0 0 0
1 4 1 0 0 0 0
1 7 1 0 0 0 0
1 12 1 0 0 0 0
1 15 2 0 0 0 0
2 20 1 0 0 0 0
2 23 1 0 0 0 0
3 25 1 0 0 0 0
3 28 1 0 0 0 0
4 23 1 0 0 0 0
5 21 1 0 0 0 0
5 51 1 0 0 0 0
6 22 1 0 0 0 0
6 52 1 0 0 0 0
7 30 1 0 0 0 0
8 26 1 0 0 0 0
8 53 1 0 0 0 0
9 27 1 0 0 0 0
9 54 1 0 0 0 0
10 29 1 0 0 0 0
10 55 1 0 0 0 0
11 31 1 0 0 0 0
11 57 1 0 0 0 0
12 58 1 0 0 0 0
13 32 1 0 0 0 0
13 59 1 0 0 0 0
14 31 2 0 0 0 0
16 34 2 0 0 0 0
17 28 1 0 0 0 0
17 33 1 0 0 0 0
17 34 1 0 0 0 0
18 34 1 0 0 0 0
18 36 2 0 0 0 0
19 36 1 0 0 0 0
19 61 1 0 0 0 0
19 62 1 0 0 0 0
20 21 1 0 0 0 0
20 29 1 0 0 0 0
20 37 1 0 0 0 0
21 22 1 0 0 0 0
21 38 1 0 0 0 0
22 24 1 0 0 0 0
22 39 1 0 0 0 0
23 24 1 0 0 0 0
23 31 1 0 0 0 0
24 40 1 0 0 0 0
24 41 1 0 0 0 0
25 26 1 0 0 0 0
25 30 1 0 0 0 0
25 42 1 0 0 0 0
26 27 1 0 0 0 0
26 43 1 0 0 0 0
27 28 1 0 0 0 0
27 44 1 0 0 0 0
28 45 1 0 0 0 0
29 32 1 0 0 0 0
29 46 1 0 0 0 0
30 47 1 0 0 0 0
30 48 1 0 0 0 0
32 49 1 0 0 0 0
32 50 1 0 0 0 0
33 35 2 0 0 0 0
33 56 1 0 0 0 0
35 36 1 0 0 0 0
35 60 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
46873830
> <PUBCHEM_CONFORMER_RMSD>
1.2
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
70
54
64
72
76
10
51
62
12
28
30
43
37
60
52
24
32
74
47
58
66
82
48
61
44
21
34
23
9
33
16
71
25
57
81
80
8
31
22
79
73
17
11
4
27
46
56
59
78
36
5
19
14
53
40
77
42
26
45
38
67
3
49
65
20
7
68
15
39
69
75
35
6
29
63
55
41
13
2
50
18
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
47
1 1.51
10 -0.68
11 -0.65
12 -0.77
13 -0.68
14 -0.57
15 -0.7
16 -0.57
17 -0.47
18 -0.66
19 -0.85
2 -0.56
20 0.28
21 0.28
22 0.28
23 0.62
25 0.28
26 0.28
27 0.28
28 0.58
29 0.28
3 -0.56
30 0.28
31 0.66
32 0.28
33 -0.04
34 0.84
35 -0.14
36 0.49
4 -0.55
5 -0.68
51 0.4
52 0.4
53 0.4
54 0.4
55 0.4
56 0.15
57 0.5
58 0.5
59 0.4
6 -0.68
60 0.15
61 0.4
62 0.4
7 -0.55
8 -0.68
9 -0.68
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11.2
> <PUBCHEM_PHARMACOPHORE_FEATURES>
25
1 10 acceptor
1 10 donor
1 11 acceptor
1 12 acceptor
1 13 acceptor
1 13 donor
1 14 acceptor
1 15 acceptor
1 16 acceptor
1 18 donor
1 19 donor
1 2 acceptor
1 3 acceptor
1 5 acceptor
1 5 donor
1 6 acceptor
1 6 donor
1 8 acceptor
1 8 donor
1 9 acceptor
1 9 donor
3 11 14 31 anion
5 3 25 26 27 28 rings
6 17 18 33 34 35 36 rings
6 2 20 21 22 23 24 rings
> <PUBCHEM_HEAVY_ATOM_COUNT>
36
> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
9
> <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>
3
> <PUBCHEM_CONFORMER_ID>
02CB3CE600000001
> <PUBCHEM_MMFF94_ENERGY>
82.8633
> <PUBCHEM_FEATURE_SELFOVERLAP>
127.064
> <PUBCHEM_SHAPE_FINGERPRINT>
10369192 42 17344343599982115984
11578080 2 17845956085544601865
12633257 1 18124296238893487688
12788726 201 18261406528994708203
14081887 123 18410564102695466745
14508693 111 17896882260203279987
14705955 166 17416421870060626601
14950920 106 18266158570535817872
15001296 14 18116172080740915975
17349148 13 17312818303225486416
17809404 112 17750494244332737743
17909252 39 18057071127551358118
21033648 29 17560797667666501519
21315764 371 18334295396266434248
23559900 14 17986398784471964605
392239 28 18191855928267097424
463206 1 18044382866567473867
613672 6 18268146642715820455
6823239 73 18272662216310643620
> <PUBCHEM_SHAPE_MULTIPOLES>
641.73
11.05
4.65
2.78
5.35
0.19
-0.92
-0.11
4.51
3.15
1.23
-4.32
0.1
0.9
> <PUBCHEM_SHAPE_SELFOVERLAP>
1339.559
> <PUBCHEM_SHAPE_VOLUME>
363.9
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$