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johnmayjohnmay
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Add Mix
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‎storage/ctab/src/main/resources/data/mdl/hbr_acoh_mix.mol‎

Lines changed: 16 additions & 14 deletions
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ACCLDraw01082010302D
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Mrv1810 01082014162D
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5 3 0 0 0 0 0 0 0 0999 V2000
5-
11.0625 -6.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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12.0854 -5.6594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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12.0854 -4.4780 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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13.1085 -6.2502 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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8.3750 -6.2500 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0
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5 3 0 0 0 0 999 V2000
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7.7268 -4.3654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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8.4413 -3.9529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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8.4413 -3.1277 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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9.1559 -4.3656 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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5.8497 -4.3654 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0
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1 2 1 0 0 0 0
1111
2 3 2 0 0 0 0
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2 4 1 0 0 0 0
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M STY 3 1 COM 2 COM 3 DAT
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M SLB 3 1 1 2 2 3 3
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M SPL 1 3 2
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M STY 4 1 COM 2 COM 3 DAT 4 MIX
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M SPL 3 1 4 2 4 3 2
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M SAL 1 4 1 2 3 4
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M SDI 1 4 10.3747 -6.9814 10.3747 -3.7468
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M SDI 1 4 14.1683 -3.7468 14.1683 -6.9814
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M SDI 1 4 7.2464 -4.8763 7.2464 -2.6170
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M SDI 1 4 9.8961 -2.6170 9.8961 -4.8763
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M SAL 2 1 5
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M SDI 2 4 7.6900 -6.9812 7.6900 -5.5188
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M SDI 2 4 9.5836 -5.5188 9.5836 -6.9812
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M SDI 2 4 5.3712 -4.8761 5.3712 -3.8547
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M SDI 2 4 6.6938 -3.8547 6.6938 -4.8761
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M SDT 3 WEIGHT_PERCENT N %
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M SDD 3 0.0000 0.0000 DR ALL 1 1
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M SED 3 33%
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M SAL 4 5 1 2 3 4 5
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M SDI 4 4 4.4472 -5.7681 4.4472 -1.7252
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M SDI 4 4 10.5584 -1.7252 10.5584 -5.7681
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M END

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