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enviPy-bayer/static/js/ketcher2/test/fixtures/super/sgroups.mol
2025-06-23 20:13:54 +02:00

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Ketcher 04131611202D 1 1.00000 0.00000 0
73 65 0 0 0 999 V2000
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1 2 1 0 0 0
3 4 1 0 0 0
4 5 1 0 0 0
73 6 1 0 0 0
6 7 1 0 0 0
9 8 1 0 0 0
10 9 1 0 0 0
11 10 1 0 0 0
12 11 1 0 0 0
13 12 1 0 0 0
14 13 1 0 0 0
16 15 1 0 0 0
17 16 1 0 0 0
18 17 1 0 0 0
19 18 1 0 0 0
20 19 1 0 0 0
21 20 1 0 0 0
23 22 1 0 0 0
24 23 1 0 0 0
25 24 1 0 0 0
26 25 1 0 0 0
27 26 1 0 0 0
28 27 1 0 0 0
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31 30 1 0 0 0
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35 34 1 0 0 0
3 2 1 0 0 0
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38 37 1 0 0 0
39 38 1 0 0 0
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M STY 1 1 MUL
M SLB 1 1 1
M SAL 1 9 3 4 5 68 69 70 71 72 73
M SPA 1 3 3 4 5
M SBL 1 2 4 30
M SMT 1 3
M SDI 1 4 3.2666 -1.2559 3.2666 -2.7559
M SDI 1 4 0.5790 -2.7559 0.5790 -1.2559
M STY 1 2 GEN
M SLB 1 2 2
M SAL 2 3 11 12 10
M SDI 2 4 3.5897 -4.6315 3.5897 -6.1315
M SDI 2 4 0.9020 -6.1315 0.9020 -4.6315
M STY 1 3 SRU
M SLB 1 3 3
M SCN 1 3 HT
M SMT 3 n
M SAL 3 3 18 19 17
M SBL 3 2 13 16
M SDI 3 4 3.6679 -8.3070 3.6679 -9.8070
M SDI 3 4 0.9802 -9.8070 0.9802 -8.3070
M STY 1 4 SUP
M SLB 1 4 4
M SAL 4 3 26 25 24
M SBL 4 2 19 22
M SMT 4 fgf
M STY 1 5 DAT
M SLB 1 5 5
M SAL 5 3 33 32 31
M SDT 5 fgfh
M SDD 5 0.0000 0.0000 DR ALL 1 6
M SED 5 absolute
M STY 1 6 DAT
M SLB 1 6 6
M SAL 6 3 40 39 38
M SDT 6 fgfh
M SDD 6 0.0000 0.0000 DR ALL 1 6
M SED 6 relative
M STY 1 7 DAT
M SLB 1 7 7
M SAL 7 3 47 46 45
M SDT 7 fgfh
M SDD 7 0.0000 -0.0000 DR ALL 1 6
M SED 7 attached
M STY 1 8 DAT
M SLB 1 8 8
M SAL 8 15 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64
M SAL 8 3 65 66 67
M SDT 8 MDLBG_FRAGMENT_STEREO F
M SDD 8 6.5461 -2.8188 DR ALL 1 1
M SED 8 abs
M STY 1 9 DAT
M SLB 1 9 9
M SPL 1 9 8
M SAL 9 15 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64
M SAL 9 3 65 66 67
M SDT 9 MDLBG_FRAGMENT_COEFFICIENT F
M SDD 9 10.1211 -2.9188 DR ALL 1 1
M SED 9 3
M STY 1 10 DAT
M SLB 1 10 10
M SPL 1 10 9
M SAL 10 1 52
M SDT 10 MDLBG_STEREO_KEY F
M SDD 10 2.3500 -0.6750 DR ALL 1 1
M SED 10 RS
M STY 1 11 DAT
M SLB 1 11 11
M SPL 1 11 9
M SAL 11 2 55 67
M SDT 11 MDLBG_STEREO_KEY F
M SDD 11 2.7411 -1.2437 DR ALL 1 1
M SED 11 endo
M STY 1 12 DAT
M SLB 1 12 12
M SPL 1 12 9
M SAL 12 2 57 58
M SDT 12 MDLBG_STEREO_KEY F
M SDD 12 2.7830 -0.9250 DR ALL 1 1
M SED 12 trans
M END