51645337 -OEChem-04252413413D 41 44 0 1 0 0 0 0 0999 V2000 -5.1250 -1.8762 0.8054 S 0 0 0 0 0 0 0 0 0 0 0 0 0.4871 0.6693 -1.1020 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3838 0.5203 0.2738 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3359 0.5690 0.8012 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0294 1.6993 1.0157 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2593 1.5086 0.5509 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4361 0.6801 -0.7721 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5975 -0.2355 -0.4678 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8513 0.3851 1.6675 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7276 -0.8597 1.8385 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7233 -0.9173 0.7278 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8719 2.1440 -0.8712 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0086 0.5589 0.0225 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6929 -0.5296 -1.3394 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7025 3.0432 -1.2171 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9029 0.4740 1.2217 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5960 -1.4016 -0.7704 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0977 -0.3854 0.1911 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3280 0.2392 0.0402 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8381 -1.6885 -0.2281 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3854 -0.4566 -0.5639 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9009 -2.3718 -0.8293 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1517 -1.7691 -0.9949 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9921 0.3736 -1.7280 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4349 1.2869 1.8924 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0627 0.3484 2.4175 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2198 -0.8332 2.8169 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1000 -1.7586 1.7991 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6386 2.2504 -1.6487 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3292 2.4879 0.0644 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8142 -0.1190 -2.3338 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8121 -0.4897 1.7313 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7409 1.3122 1.9064 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9838 3.1176 -0.3960 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0641 4.0582 -1.4147 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1821 2.6991 -2.1164 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5079 -1.7841 -1.2068 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8683 -2.1550 -0.0994 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3593 0.0030 -0.6966 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7504 -3.3918 -1.1743 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9569 -2.3273 -1.4659 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 17 1 0 0 0 0 2 13 2 0 0 0 0 3 7 1 0 0 0 0 3 9 1 0 0 0 0 3 13 1 0 0 0 0 4 5 1 0 0 0 0 4 16 1 0 0 0 0 4 18 1 0 0 0 0 5 6 2 0 0 0 0 6 19 1 0 0 0 0 7 8 1 0 0 0 0 7 12 1 0 0 0 0 7 24 1 0 0 0 0 8 11 2 0 0 0 0 8 14 1 0 0 0 0 9 10 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 10 11 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 12 15 1 0 0 0 0 12 29 1 0 0 0 0 12 30 1 0 0 0 0 13 16 1 0 0 0 0 14 17 2 0 0 0 0 14 31 1 0 0 0 0 15 34 1 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 16 32 1 0 0 0 0 16 33 1 0 0 0 0 17 37 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 19 21 2 0 0 0 0 20 22 1 0 0 0 0 20 38 1 0 0 0 0 21 23 1 0 0 0 0 21 39 1 0 0 0 0 22 23 2 0 0 0 0 22 40 1 0 0 0 0 23 41 1 0 0 0 0 M END > 51645337 > 0.8 > 2 53 59 79 50 68 24 13 62 23 6 3 54 82 40 67 5 19 18 77 9 22 10 49 64 80 71 16 39 44 1 57 66 28 65 27 35 14 38 72 76 33 7 52 17 70 45 63 51 20 56 78 32 37 46 43 31 48 30 58 41 60 21 75 47 29 74 11 4 69 81 26 61 55 73 8 36 12 34 25 15 42 > 27 1 -0.08 10 0.18 11 -0.14 13 0.57 14 -0.15 16 0.32 17 -0.11 18 -0.15 19 0.23 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 3 -0.66 31 0.15 37 0.15 38 0.15 39 0.15 4 0.31 40 0.15 41 0.15 5 -0.42 6 -0.23 7 0.48 8 -0.18 9 0.3 > 4.8 > 6 1 15 hydrophobe 1 2 acceptor 5 1 8 11 14 17 rings 5 4 5 6 18 19 rings 6 18 19 20 21 22 23 rings 6 3 7 8 9 10 11 rings > 23 > 1 > 0 > 0 > 0 > 0 > 1 > 1 > 03140B9900000002 > 43.5282 > 30.612 > 10366900 7 18260269646460506626 10498660 4 16588029004587658564 11089746 13 14418136236162215630 11405975 8 18268709411584139976 11552529 35 17058359525874934503 12107183 9 17270061409899253515 12236239 1 16845578633710239242 12403259 118 14405191681568250923 12596602 18 16200431386073296138 12623949 98 18131083661342099639 12633257 1 16272211929066547791 12788726 201 17895182273978009945 12916754 54 18273214175042094017 13103583 49 16702030815774154051 13167823 11 17846501430400631315 13533116 47 17846217799350364283 13544653 18 18342741831790334345 13675066 3 10879991380239973882 13782708 43 18335984182161397178 13944108 23 15665610951537909940 14341114 328 16200160927856257583 14573314 32 18334293154124356174 14840074 17 18272091638595889119 15475509 8 18334570219235576133 15880784 105 18131071558408751043 15961568 22 17604431928945364988 17349148 13 17167863062543581021 17844677 252 18273498970102630784 17857418 61 17704071793681986378 17870717 6 17894349986709871663 1813 80 17632309994078845656 19377110 9 16487245600054242210 200 152 18060699498494988915 20645477 70 18343579634186818466 20871999 31 17895197666502118268 21033650 10 16878788179905039684 221357 26 18411979143905732714 22393880 68 18262797346383735222 22849339 104 16733277845145349467 2297311 6 18114185246234271423 23503953 91 11959721698636852290 23557571 272 18186798084432280172 23559900 14 17895474846638672933 23569914 152 17474358311630368095 23596394 208 18335980891952373154 23598288 3 16558476275132485529 239999 70 18261671567025718242 268830 7 15338823301117552096 2838139 119 12107777519624052231 2871803 45 18335136488259778818 2916195 48 9079119951503303087 312423 11 17917724486823849288 34797466 226 17822860891015937781 351380 3 17060340738121369695 44062 13 18195244412497478999 46194498 28 18335700581096604668 465052 167 17632581569387690766 5104073 3 18200870678337939752 5281201 14 18410013217616793116 5283173 99 17821717317814804421 59755656 215 18187641376240093311 59755656 520 18122905322921373901 7399639 24 18268132310030275184 9709674 26 18334293158430022208 > 451.39 13.06 2.41 1.46 3.84 0.83 0.29 -7.13 -2.75 -0.37 -0.72 -0.87 0.02 1.97 > 968.891 > 251.5 > 2 5 10 $$$$