70963169 -OEChem-04262404563D 49 50 0 1 0 0 0 0 0999 V2000 -1.2738 1.3828 -0.6468 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.3203 -3.0447 -0.9111 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5016 -0.9815 1.7261 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7586 -1.0776 1.2955 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4351 -0.4926 -0.1169 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6646 -2.3004 -0.9853 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4307 -3.1378 0.7205 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8659 -0.7970 -0.4733 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2776 -1.2256 -0.2291 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9419 -0.0095 0.3262 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0510 -1.2639 0.4066 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1349 -1.9425 -0.4481 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3104 2.6739 0.0815 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1787 -0.5036 -0.9557 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7793 2.3324 -0.1840 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9486 4.0101 -0.5734 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0392 2.7297 1.5877 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4500 -1.0856 0.5019 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6994 -1.0789 -0.3772 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.2438 -0.6841 0.0951 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4338 0.2462 -0.2428 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6123 -2.2710 -0.1244 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1243 1.3051 -1.0962 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4169 0.4022 0.7342 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7981 2.5203 -0.9728 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0907 1.6172 0.8577 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7814 2.6763 0.0042 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3560 0.2112 1.3096 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0053 -1.7060 1.4105 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3423 -1.2959 -1.2416 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3943 -1.2941 -1.6880 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2402 0.4150 -1.5173 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3914 3.1816 0.1555 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1455 1.5124 0.4233 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9990 2.2650 -1.2512 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5602 4.8234 -0.1652 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8994 4.2768 -0.3986 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1189 3.9922 -1.6565 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4337 3.6696 1.9962 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9675 2.7212 1.8196 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5320 1.9496 2.1721 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3913 -1.1928 -1.4264 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3588 1.1968 -1.8599 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6665 -0.4014 1.4214 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4702 -1.1862 1.9617 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5564 3.3452 -1.6367 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8538 1.7402 1.6207 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3053 3.6227 0.1011 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2416 -3.0783 -0.8299 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 13 1 0 0 0 0 2 12 2 0 0 0 0 3 18 2 0 0 0 0 4 20 1 0 0 0 0 4 45 1 0 0 0 0 5 20 2 0 0 0 0 6 22 1 0 0 0 0 6 49 1 0 0 0 0 7 22 2 0 0 0 0 8 10 1 0 0 0 0 8 12 1 0 0 0 0 8 14 1 0 0 0 0 9 11 1 0 0 0 0 9 18 1 0 0 0 0 9 30 1 0 0 0 0 10 11 1 0 0 0 0 10 28 1 0 0 0 0 11 12 1 0 0 0 0 11 29 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 13 17 1 0 0 0 0 14 20 1 0 0 0 0 14 31 1 0 0 0 0 14 32 1 0 0 0 0 15 33 1 0 0 0 0 15 34 1 0 0 0 0 15 35 1 0 0 0 0 16 36 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 17 39 1 0 0 0 0 17 40 1 0 0 0 0 17 41 1 0 0 0 0 18 19 1 0 0 0 0 19 21 1 0 0 0 0 19 22 1 0 0 0 0 19 42 1 0 0 0 0 21 23 2 0 0 0 0 21 24 1 0 0 0 0 23 25 1 0 0 0 0 23 43 1 0 0 0 0 24 26 2 0 0 0 0 24 44 1 0 0 0 0 25 27 2 0 0 0 0 25 46 1 0 0 0 0 26 27 1 0 0 0 0 26 47 1 0 0 0 0 27 48 1 0 0 0 0 M END > 70963169 > 1 > 2 25 55 37 27 44 49 61 7 22 59 41 43 38 58 56 20 23 9 18 14 53 40 8 63 42 46 33 15 24 51 57 3 48 50 31 54 52 5 19 47 62 45 32 29 4 30 60 36 1 12 35 21 34 28 17 16 10 6 26 39 13 11 > 32 1 -0.45 10 0.44 11 0.28 12 0.58 13 0.23 14 0.36 18 0.57 19 0.27 2 -0.57 20 0.66 21 -0.14 22 0.66 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 3 -0.57 30 0.37 4 -0.65 43 0.15 44 0.15 45 0.5 46 0.15 47 0.15 48 0.15 49 0.5 5 -0.57 6 -0.65 7 -0.57 8 -0.59 9 -0.65 > 9.6 > 13 1 19 anion 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 9 donor 3 4 5 20 anion 3 6 7 22 anion 4 13 15 16 17 hydrophobe 4 8 10 11 12 rings 6 21 23 24 25 26 27 rings > 27 > 2 > 1 > 0 > 0 > 0 > 1 > 4 > 043ACFE100000002 > 75.2998 > 66.335 > 10670039 82 18335155197749549292 12107698 1 18337671919192478290 12422481 6 18190768374509249177 12788726 201 17775013375175869305 13140716 1 17978231886999746104 13533116 47 18410859862606894526 13583140 156 17680446454397414065 14787075 74 17896601876596538251 14790565 3 18413112732543059241 14840074 17 18270127932361454941 15840311 113 18335145246605508797 17492 89 18337952285993890514 17844677 252 18338239267044561739 21623110 236 18411705366049175505 23352939 185 18130790092364866961 23557571 272 18131069333773817360 23559900 14 18270674256401443262 312423 11 18337682914218675990 34934 24 18339359789773643311 350125 39 18339928099703636614 46194498 28 18202011997399336790 469060 322 18192449668756869441 474 4 17968377948391600140 5104073 3 18336828585020087681 59755656 215 18408888456049928692 7164475 11 18411135822988093268 9981440 41 18190738825070228360 > 514.32 12.28 4.2 1.15 1.55 1.78 -0.24 0.22 -0.07 -0.71 0.32 -0.12 0.15 -0.4 > 1056.766 > 296.2 > 2 5 10 $$$$