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Showing structure for CHEM017101: 6-Hydroxy-2-naphthyl disulfide
22463 -OEChem-10091912103D 38 41 0 0 0 0 0 0 0999 V2000 0.5712 3.3424 -0.8555 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.5722 3.3429 0.8560 S 0 0 0 0 0 0 0 0 0 0 0 0 5.3995 -3.0982 0.4001 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3985 -3.0990 -0.4004 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5259 -0.2133 -0.4989 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5259 -0.2132 0.4992 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7332 0.1646 0.1354 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7330 0.1642 -0.1358 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5688 0.7709 -0.7952 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5692 0.7713 0.7957 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7985 2.1083 -0.4704 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7999 2.1077 0.4704 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9480 1.5153 0.4548 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9480 1.5148 -0.4555 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6905 -0.8195 0.4317 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6900 -0.8200 -0.4323 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3114 -1.5639 -0.8183 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3113 -1.5638 0.8191 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9861 2.4797 0.1531 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9864 2.4796 -0.1536 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4606 -2.1567 0.1075 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4599 -2.1572 -0.1076 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2733 -2.5282 -0.5164 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2729 -2.5284 0.5170 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6442 0.4835 -1.2936 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6446 0.4843 1.2945 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8690 1.8282 0.9425 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8687 1.8276 -0.9437 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6245 -0.5453 0.9191 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6216 -0.5389 -0.9203 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3900 -1.8772 -1.3052 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3902 -1.8767 1.3066 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1831 3.5169 0.4133 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1833 3.5167 -0.4140 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0825 -3.5666 -0.7741 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0885 -3.5684 0.7723 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0763 -3.9675 0.1066 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1563 -2.6667 -0.8304 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 11 1 0 0 0 0 2 12 1 0 0 0 0 3 21 1 0 0 0 0 3 37 1 0 0 0 0 4 22 1 0 0 0 0 4 38 1 0 0 0 0 5 7 2 0 0 0 0 5 9 1 0 0 0 0 5 17 1 0 0 0 0 6 8 2 0 0 0 0 6 10 1 0 0 0 0 6 18 1 0 0 0 0 7 13 1 0 0 0 0 7 15 1 0 0 0 0 8 14 1 0 0 0 0 8 16 1 0 0 0 0 9 11 2 0 0 0 0 9 25 1 0 0 0 0 10 12 2 0 0 0 0 10 26 1 0 0 0 0 11 19 1 0 0 0 0 12 20 1 0 0 0 0 13 19 2 0 0 0 0 13 27 1 0 0 0 0 14 20 2 0 0 0 0 14 28 1 0 0 0 0 15 21 2 0 0 0 0 15 29 1 0 0 0 0 16 22 2 0 0 0 0 16 30 1 0 0 0 0 17 23 2 0 0 0 0 17 31 1 0 0 0 0 18 24 2 0 0 0 0 18 32 1 0 0 0 0 19 33 1 0 0 0 0 20 34 1 0 0 0 0 21 23 1 0 0 0 0 22 24 1 0 0 0 0 23 35 1 0 0 0 0 24 36 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 22463 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 88 56 65 53 43 54 126 125 70 106 58 32 115 69 120 52 8 21 59 74 66 9 12 49 34 116 14 84 55 37 103 63 2 19 105 38 7 60 98 121 108 81 119 107 45 20 114 13 23 50 75 48 77 22 6 99 18 124 57 47 123 102 51 39 112 5 90 109 87 71 67 42 16 17 95 82 15 89 33 76 31 110 100 122 78 79 72 85 80 97 101 111 30 4 113 29 26 35 68 92 40 94 3 27 86 28 91 64 44 46 25 117 24 96 73 10 11 41 104 62 61 118 93 36 83 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 34 1 -0.1 10 -0.15 11 0.1 12 0.1 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.1 20 -0.15 21 0.08 22 0.08 23 -0.15 24 -0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.53 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.45 38 0.45 4 -0.53 9 -0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 3 > <PUBCHEM_PHARMACOPHORE_FEATURES> 6 1 3 donor 1 4 donor 6 5 7 15 17 21 23 rings 6 5 7 9 11 13 19 rings 6 6 8 10 12 14 20 rings 6 6 8 16 18 22 24 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 24 > <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> 5 > <PUBCHEM_CONFORMER_ID> 000057BF00000001 > <PUBCHEM_MMFF94_ENERGY> 58.8798 > <PUBCHEM_FEATURE_SELFOVERLAP> 30.501 > <PUBCHEM_SHAPE_FINGERPRINT> 10693767 8 17982714566902364543 10940486 97 17901120629058894812 11136131 41 18261945363160105632 12633257 1 18126859191902870824 13140716 1 18341900644970332928 14429380 30 18408045104551131274 1454969 45 18263926700135542868 14790565 3 18052824642305799873 14866123 147 18340772525541422601 15352361 1 18410575084663085420 15927050 60 16466705262037123708 17492 89 18410293635504203483 19141452 34 18194969538949429265 19930381 70 18338799034822758151 20681677 274 18340484483053346336 20775530 9 18409176518762737529 21315759 227 18043244841577590211 23559900 14 18411411808738487496 23572383 38 18410844469306857825 345986 75 17630626706881108745 3680242 22 18339375131850167571 38695281 34 17905609896464878225 4280585 95 18262512568903786544 44062 13 18335421227727807645 4616759 239 17554871193541819258 463206 1 17981607379497571375 5104073 3 18273497861979671297 5309563 4 18126851718744028689 56633871 153 18339936917830476537 6433294 58 18123472940865169295 88748 71 18335708273261244481 9709674 26 18335144232122372931 > <PUBCHEM_SHAPE_MULTIPOLES> 489.87 11.51 4.62 0.91 0.01 0.39 0 -10.09 0 0 0 0 0.17 -0.11 > <PUBCHEM_SHAPE_SELFOVERLAP> 1068.277 > <PUBCHEM_SHAPE_VOLUME> 268 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM017101: 6-Hydroxy-2-naphthyl disulfide
