67922608 -OEChem-04252410303D 55 58 0 1 0 0 0 0 0999 V2000 1.8617 3.5049 -0.2943 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.3143 -0.6029 1.1153 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7111 -3.1827 0.0617 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5238 0.4157 -0.3855 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4801 1.2643 0.3865 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3002 -1.8884 0.3714 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6647 -4.0932 -0.5714 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2503 -3.8869 1.2578 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3562 -0.9664 -0.8532 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9821 -5.4469 -0.4412 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0500 -5.3102 0.7587 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1038 -1.0411 -1.7235 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3485 1.1547 -0.0978 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8484 0.8841 -0.1951 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3786 2.5603 -0.0062 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1263 2.2630 -0.1132 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8912 0.5233 0.1445 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9395 0.0005 -0.0434 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7887 3.2879 0.2866 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0472 1.2509 0.4400 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4411 2.7218 0.0830 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9966 2.6348 0.5078 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2435 0.4618 0.1565 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4950 1.8241 0.2164 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3054 0.5578 0.6687 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8053 0.7221 0.5835 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5239 0.7032 -0.7246 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4721 -0.3167 -1.5889 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7073 -1.4199 1.1661 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2815 -2.0191 0.8393 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6257 -4.1152 -0.0415 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8516 -3.8403 -1.6197 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6790 -3.4653 1.6539 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0077 -3.8751 2.0522 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1878 -1.2609 -1.5073 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3979 -5.6767 -1.3401 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7104 -6.2517 -0.2991 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2799 -6.0449 1.5369 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9875 -5.4692 0.4419 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7839 -1.5230 -1.3054 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1497 -0.1183 -2.2588 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3476 -1.7337 -2.5458 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9848 -0.5438 0.2876 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8337 -1.0764 -0.1005 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7665 4.3739 0.3522 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6583 3.7870 0.1341 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8593 3.2427 0.7619 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0598 -0.2473 0.2589 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5066 2.1879 0.3679 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4294 2.1990 -0.0051 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7533 -0.2781 1.0256 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3313 1.3733 1.2888 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1162 1.5768 -0.9835 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0141 -0.2708 -2.5270 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8912 -1.2078 -1.3774 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 2 25 2 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 4 13 1 0 0 0 0 4 14 1 0 0 0 0 5 25 1 0 0 0 0 5 26 1 0 0 0 0 5 50 1 0 0 0 0 6 9 1 0 0 0 0 6 29 1 0 0 0 0 6 30 1 0 0 0 0 7 10 1 0 0 0 0 7 31 1 0 0 0 0 7 32 1 0 0 0 0 8 11 1 0 0 0 0 8 33 1 0 0 0 0 8 34 1 0 0 0 0 9 12 1 0 0 0 0 9 35 1 0 0 0 0 10 11 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 12 40 1 0 0 0 0 12 41 1 0 0 0 0 12 42 1 0 0 0 0 13 15 2 0 0 0 0 13 17 1 0 0 0 0 14 16 1 0 0 0 0 14 18 2 0 0 0 0 15 19 1 0 0 0 0 16 21 2 0 0 0 0 17 20 2 0 0 0 0 17 43 1 0 0 0 0 18 23 1 0 0 0 0 18 44 1 0 0 0 0 19 22 2 0 0 0 0 19 45 1 0 0 0 0 20 22 1 0 0 0 0 20 25 1 0 0 0 0 21 24 1 0 0 0 0 21 46 1 0 0 0 0 22 47 1 0 0 0 0 23 24 2 0 0 0 0 23 48 1 0 0 0 0 24 49 1 0 0 0 0 26 27 1 0 0 0 0 26 51 1 0 0 0 0 26 52 1 0 0 0 0 27 28 2 0 0 0 0 27 53 1 0 0 0 0 28 54 1 0 0 0 0 28 55 1 0 0 0 0 M END > 67922608 > 1 > 10 4 20 9 12 3 7 13 18 16 5 14 6 8 17 11 19 1 15 2 > 36 1 -0.2 13 0.1 14 0.1 15 0.1 16 0.1 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 0.09 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.54 26 0.44 27 -0.29 28 -0.3 3 -0.81 4 -0.57 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.73 50 0.37 53 0.15 54 0.15 55 0.15 6 0.27 7 0.27 8 0.27 9 0.37 > 8.4 > 9 1 2 acceptor 1 28 hydrophobe 1 3 cation 1 4 cation 1 5 donor 5 3 7 8 10 11 rings 6 1 4 13 14 15 16 rings 6 13 15 17 19 20 22 rings 6 14 16 18 21 23 24 rings > 28 > 1 > 0 > 0 > 0 > 0 > 1 > 2 > 040C6AB00000000A > 103.705 > 45.701 > 10074138 170 18053077787471523826 10090160 65 18411980265177462501 102385 1 17905890271244139404 10622 236 17986369137573431895 10906281 52 18264511570979771705 1100329 8 18267022945763203368 11135926 11 18410569575006060975 11421498 54 17417822703434843849 11578080 2 16881888699932709980 11719270 70 18410006646031831193 11991303 11 18043537311791664662 12293681 4 17764869490961508935 12788726 201 17398126327397619884 12839892 36 18265322933477772152 13140716 1 18270123542557037153 1361 2 18410855455917610321 13692114 37 18126552642611686938 138480 1 17833556691270986578 13911987 19 18262815062939475365 14790565 3 18339365274315388045 14863182 85 18263380134759123764 14866123 147 18339078315445922002 15131766 46 16228595514649348372 15483637 11 17833552675233919715 15775530 1 17465090549372900236 16728300 4 17461693153427796728 16993438 75 18045221798282420451 17138139 8 17630024178767371695 19319366 153 18341323457532505319 19591789 44 18338804408153678764 20028762 73 18343580720623842054 20511986 3 17917700298043090485 20721686 124 18260255348815610515 21049683 118 18122881352185863976 21054139 6 18200867483124903309 21304304 249 18409446973781943872 21703447 108 18120653531158747571 22956985 138 17975694996385223570 23559900 14 17761489192895932385 23569917 315 18272375295184390726 283562 15 18343308032934694904 335352 9 18411984698238145284 3383291 50 18338797815706628890 38695281 34 18409166649234041595 3882209 13 17324047392574751763 5486654 2 18338524131141047468 59755656 215 18337961095139983380 6673363 416 17404876852521969862 6700243 42 16620691934295318846 9777508 108 18052820544299454648 > 559.26 11.14 6.67 1.06 14.84 12.24 -0.21 -8.21 -1.53 -4.02 0.84 0.89 0.51 -0.13 > 1185.581 > 313.1 > 2 5 10 $$$$