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SDF molfile parser

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bdnugget
2024-09-26 13:50:26 +02:00
parent 4b189ea78f
commit 0841f1190b
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135398744
-OEChem-06122408573D
63 66 0 0 0 0 0 0 0999 V2000
-3.6872 0.6690 -2.0317 S 0 0 0 0 0 0 0 0 0 0 0 0
-4.4666 1.8447 -2.3546 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1908 -0.2055 -3.0725 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9154 2.4190 1.2512 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8723 -3.4174 0.8087 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5391 -0.2671 -0.8781 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.4131 -1.5557 1.5393 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9847 -1.3374 0.2789 N 0 0 0 0 0 0 0 0 0 0 0 0
4.4989 -2.2359 -0.1601 N 0 0 0 0 0 0 0 0 0 0 0 0
2.2969 0.4762 -0.6153 N 0 0 0 0 0 0 0 0 0 0 0 0
5.4113 -1.3661 -0.6486 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.2243 0.5066 0.1959 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7935 -1.4306 -0.3196 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1559 -0.4193 0.9765 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7526 -2.3191 0.4711 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3107 1.1852 -1.0542 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3036 -2.4195 2.3136 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1533 0.4078 -1.0125 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0658 0.8166 -0.2407 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3806 2.3717 -0.3239 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1358 2.0030 0.4897 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1587 -0.0264 -0.2110 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2932 2.7804 0.4483 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3582 -0.4282 -0.5321 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2450 -1.7109 -0.0728 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6994 -0.2536 -0.8755 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3597 0.9428 -1.4217 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0151 -2.2766 0.3827 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1752 1.7146 -0.3637 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9189 -3.5668 0.2089 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3127 2.2351 0.7750 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6803 2.5748 2.6491 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9634 2.2886 3.3997 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8239 1.3107 -0.2427 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4909 0.9482 0.8787 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9937 -1.0950 0.3484 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3553 -2.0213 -1.1306 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6197 0.1594 1.7845 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9622 -0.7714 0.3190 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4961 -2.7560 -0.2090 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1780 -3.1463 0.9051 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7619 -1.8599 3.1365 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7409 -3.2421 2.7688 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1041 -2.8475 1.6993 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0893 -0.5162 -1.5817 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2718 2.9926 -0.3407 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3599 3.7107 1.0057 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0329 0.6514 -2.2379 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6181 1.6177 -1.8666 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0583 -1.6288 0.5791 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9667 1.0753 0.0451 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6682 2.5623 -0.8539 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3553 -4.2851 -0.3914 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9887 -3.6808 0.0148 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7184 -3.7087 1.2736 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4843 2.8431 0.3973 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8988 1.4202 1.3766 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9132 2.8621 1.4422 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3571 3.6034 2.8424 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1007 1.8871 2.9967 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7611 2.9629 3.0709 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8218 2.4081 4.4774 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3074 1.2685 3.1985 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
1 3 2 0 0 0 0
1 6 1 0 0 0 0
1 16 1 0 0 0 0
4 21 1 0 0 0 0
4 32 1 0 0 0 0
5 28 2 0 0 0 0
6 12 1 0 0 0 0
6 13 1 0 0 0 0
7 14 1 0 0 0 0
7 15 1 0 0 0 0
7 17 1 0 0 0 0
8 22 1 0 0 0 0
8 28 1 0 0 0 0
8 50 1 0 0 0 0
9 11 1 0 0 0 0
9 25 1 0 0 0 0
9 30 1 0 0 0 0
10 22 2 0 0 0 0
10 24 1 0 0 0 0
11 26 2 0 0 0 0
12 14 1 0 0 0 0
12 34 1 0 0 0 0
12 35 1 0 0 0 0
13 15 1 0 0 0 0
13 36 1 0 0 0 0
13 37 1 0 0 0 0
14 38 1 0 0 0 0
14 39 1 0 0 0 0
15 40 1 0 0 0 0
15 41 1 0 0 0 0
16 18 2 0 0 0 0
16 20 1 0 0 0 0
17 42 1 0 0 0 0
17 43 1 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 21 2 0 0 0 0
19 22 1 0 0 0 0
20 23 2 0 0 0 0
20 46 1 0 0 0 0
21 23 1 0 0 0 0
23 47 1 0 0 0 0
24 25 2 0 0 0 0
24 26 1 0 0 0 0
25 28 1 0 0 0 0
26 27 1 0 0 0 0
27 29 1 0 0 0 0
27 48 1 0 0 0 0
27 49 1 0 0 0 0
29 31 1 0 0 0 0
29 51 1 0 0 0 0
29 52 1 0 0 0 0
30 53 1 0 0 0 0
30 54 1 0 0 0 0
30 55 1 0 0 0 0
31 56 1 0 0 0 0
31 57 1 0 0 0 0
31 58 1 0 0 0 0
32 33 1 0 0 0 0
32 59 1 0 0 0 0
32 60 1 0 0 0 0
33 61 1 0 0 0 0
33 62 1 0 0 0 0
33 63 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
135398744
> <PUBCHEM_CONFORMER_RMSD>
1
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
29
34
17
48
63
69
60
74
56
64
47
52
49
97
89
80
24
19
84
54
73
62
98
95
36
41
83
91
22
94
75
39
70
86
65
50
85
33
51
40
82
71
38
87
46
43
21
20
66
27
88
37
10
23
30
68
78
58
28
90
92
44
18
53
55
79
72
61
26
96
42
16
59
76
81
2
93
45
67
31
13
14
15
35
9
12
8
4
5
57
32
11
25
77
3
6
7
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
34
1 1.45
10 -0.57
11 -0.71
12 0.36
13 0.36
14 0.27
15 0.27
16 -0.01
17 0.27
18 -0.15
19 0.09
2 -0.65
20 -0.15
21 0.08
22 0.42
23 -0.15
24 0.12
25 -0.24
26 0.11
27 0.18
28 0.71
3 -0.65
30 0.26
32 0.28
4 -0.36
45 0.15
46 0.15
47 0.15
5 -0.57
50 0.37
6 -0.85
7 -0.81
8 -0.49
9 0.31
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8.2
> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 11 acceptor
1 2 acceptor
1 3 acceptor
1 31 hydrophobe
1 4 acceptor
1 5 acceptor
1 7 cation
1 8 donor
5 9 11 24 25 26 rings
6 16 18 19 20 21 23 rings
6 6 7 12 13 14 15 rings
6 8 10 22 24 25 28 rings
> <PUBCHEM_HEAVY_ATOM_COUNT>
33
> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0
> <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>
0812055800000001
> <PUBCHEM_MMFF94_ENERGY>
67.9866
> <PUBCHEM_FEATURE_SELFOVERLAP>
61.031
> <PUBCHEM_SHAPE_FINGERPRINT>
10794284 68 17201391578833120744
11135609 12 18187087303941907297
11578080 2 17834355014371057220
117089 54 17461465760817505787
12553582 1 18059561456720836463
12633257 1 16845574236307429629
12788726 201 17843396280799182017
13009979 54 17769369427798998346
13103583 49 18130525088872507843
13402501 40 18187654634720026123
14251758 9 9583524222133627980
14787075 74 18343866636718016768
14840074 17 17846500344084869551
14955137 171 17489320688624260309
15064986 266 18188492359569319821
15082195 135 17314254261944823638
15406563 190 17676200274020141381
15537594 2 18201717370689017991
16994733 274 15266492002236770688
1813 80 16630231542264519668
19319366 153 18339911672050296646
20429585 67 18411704321838846488
21033650 10 15286767876456396540
21796203 349 17988935469556135418
22149856 69 18261974993363981681
22393880 68 17459466658865593094
23559900 14 18260822726959377165
314194 84 18130497570109629230
329604 57 18408608032791890982
3737641 26 18410301280878416675
437795 51 18200036269224335144
484989 97 18335149678753425066
5104073 3 18339641131833000448
6086070 43 16773503435382866337
6328613 192 14333415579080124226
6371380 46 18268705010240038017
> <PUBCHEM_SHAPE_MULTIPOLES>
629.61
15.29
3.83
2.3
3.4
1.32
0.73
6.45
0.22
-2.57
2.1
2.19
-1.34
2.77
> <PUBCHEM_SHAPE_SELFOVERLAP>
1326.986
> <PUBCHEM_SHAPE_VOLUME>
358.4
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$