20485807 -OEChem-03282406473D 41 42 0 1 0 0 0 0 0999 V2000 -0.5131 0.1258 -2.3896 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.5838 1.4453 0.3342 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4058 2.0622 0.2244 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1559 1.0335 -0.5496 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9556 1.9413 -0.2787 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8303 -0.4486 -0.7256 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3595 1.7450 1.1143 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1069 -1.0937 0.4566 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3234 0.6227 1.2191 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6629 -0.6746 0.5332 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6940 -1.4432 0.0085 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2571 -1.1367 0.0241 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4786 -0.6053 0.1476 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9412 -0.3211 0.2149 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3645 -0.4357 -1.0093 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4890 -1.5721 1.1193 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7324 -0.1700 -0.9475 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8569 -1.3063 1.1810 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7537 -0.9476 -0.9366 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2529 1.1789 0.2596 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6494 1.3810 -1.4659 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8925 1.1496 0.2552 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3099 2.9778 -0.3475 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1919 1.8220 -1.0556 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2450 -0.5848 -1.6441 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7758 -0.9828 -0.8837 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1608 1.5803 1.8456 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8678 2.6781 1.4189 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1657 -2.1838 0.3380 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6201 -0.8732 1.4001 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1580 0.4167 2.2846 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3821 1.0359 0.8388 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9478 -2.3783 -0.4857 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3357 -0.7275 1.1563 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0213 -2.1202 1.9338 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2144 0.3761 -1.7553 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4232 -1.6528 2.0413 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5311 -0.4677 -1.8963 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8306 -0.8489 -0.7628 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5292 -2.0156 -1.0324 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7624 2.4096 0.3569 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 2 20 1 0 0 0 0 2 41 1 0 0 0 0 3 20 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 21 1 0 0 0 0 4 22 1 0 0 0 0 5 7 1 0 0 0 0 5 23 1 0 0 0 0 5 24 1 0 0 0 0 6 8 1 0 0 0 0 6 25 1 0 0 0 0 6 26 1 0 0 0 0 7 9 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 8 10 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 10 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 11 33 1 0 0 0 0 12 15 2 0 0 0 0 12 16 1 0 0 0 0 13 14 1 0 0 0 0 13 17 2 0 0 0 0 13 18 1 0 0 0 0 14 19 1 0 0 0 0 14 20 1 0 0 0 0 14 34 1 0 0 0 0 15 17 1 0 0 0 0 16 18 2 0 0 0 0 16 35 1 0 0 0 0 17 36 1 0 0 0 0 18 37 1 0 0 0 0 19 38 1 0 0 0 0 19 39 1 0 0 0 0 19 40 1 0 0 0 0 M END > 20485807 > 0.6 > 3 40 127 96 4 76 113 121 80 110 18 34 123 83 45 126 122 60 52 124 115 106 118 12 70 125 23 119 59 63 73 71 86 24 95 77 114 69 116 64 28 109 85 91 84 46 38 2 26 65 41 112 79 104 75 22 67 61 105 6 89 90 57 87 66 74 47 48 8 58 49 27 117 25 31 16 128 111 13 93 55 107 88 53 43 81 15 56 62 44 51 101 94 9 82 29 102 1 68 54 35 72 37 11 32 99 103 20 100 5 14 120 33 98 36 78 39 97 30 42 21 10 7 92 108 50 19 17 > 20 1 -0.18 10 -0.28 11 -0.18 12 0.03 13 -0.14 14 0.2 15 0.18 16 -0.15 17 -0.15 18 -0.15 2 -0.65 20 0.66 3 -0.57 33 0.15 35 0.15 36 0.15 37 0.15 41 0.5 8 0.14 9 0.14 > 4.2 > 6 1 19 hydrophobe 1 2 acceptor 1 3 acceptor 3 2 3 20 anion 6 12 13 15 16 17 18 rings 7 4 5 6 7 8 9 10 rings > 20 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 013896AF00000003 > 45.4298 > 30.505 > 10366900 7 17530967968739089648 10498660 4 18341050726982757953 10646746 165 18410858733046274113 11089746 13 18335696118350939306 11132069 177 17458063767827501022 12236239 1 18260546706490801315 12507557 5 17531251677636611061 12596602 18 16733267966393312576 12670546 56 18408884014405177194 12916748 109 18411989086855594314 13140716 1 16662058152034438146 13533116 47 17968654909300219755 13583140 156 17703510020892566982 13675066 3 18113627797533004866 14178342 30 17313115175960984859 14251764 38 18412549824922561105 14573314 32 18342184314817847982 14739800 52 18270098202645253760 14790565 3 17023765505719926390 15209294 21 18187362142703145370 15375358 24 15791730785014653147 1601671 61 17095530573704008302 17349148 13 13614526234030605334 17834072 33 18341891887542585423 17980427 23 18409171013395743829 193927 3 11455880386771390237 19784866 170 16732989682434637278 200 152 12751231498164447647 21503847 285 18408606955235102004 21618674 57 13551187788780960669 22854114 59 17967531293956866090 23227448 37 18270678800123323677 23379529 103 10879121696761025765 23402539 116 12895073985665474706 23557571 272 17775288253562659311 23559900 14 18057889039200361486 26918003 58 13262392271862776162 2838139 119 18131348622570444384 33382 64 8214144079168899941 3472631 163 18128256680331098537 34797466 226 18202569500890854759 351380 180 18342739623876574321 4028521 119 18341895186325031409 441001 317 18411138035059657577 474 4 18188211017425273808 5104073 3 17822572716322834107 5281201 14 17774732982435620526 5924683 9 13190639273143588857 633830 44 18408882945343546446 7226269 152 14707194505788116095 7495541 125 16558745754001826242 7970288 3 8932986056090741441 > 401.72 11.31 1.89 1.43 2.3 0.62 -0.57 4.54 -0.02 -0.11 0.47 -0.25 0.01 0.16 > 825.795 > 229 > 2 5 10 $$$$