44564050 -OEChem-04232408133D 52 55 0 0 0 0 0 0 0999 V2000 -0.4399 -2.6286 -0.7146 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9586 -2.4223 0.8501 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2206 2.7237 -0.5668 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7253 4.1490 0.2661 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3479 -0.9875 0.9388 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1811 -2.5262 0.9131 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3711 -1.7448 0.3521 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3410 -4.0400 0.7578 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7882 -2.1942 -1.0478 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7532 -4.4568 -0.6531 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9918 -3.7029 -1.1232 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8950 -2.0752 0.2839 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8099 -0.3711 0.5411 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8683 0.9257 0.1863 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0181 -1.2410 0.5255 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2983 -0.6436 0.1088 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1597 1.5431 -0.2397 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3662 0.6979 -0.2598 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3286 1.7639 0.2078 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4542 -1.4343 0.0847 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5908 1.2524 -0.6536 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1328 1.8605 -0.9280 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6664 2.4685 1.3633 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6721 -0.8791 -0.3082 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7404 0.4625 -0.6765 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2743 2.6618 -0.9082 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8078 3.2698 1.3831 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6118 3.3664 0.2474 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5011 4.2025 -0.9302 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1124 -2.3169 1.9897 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1590 -0.6691 0.3347 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2260 -1.8824 1.0269 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1113 -4.3840 1.4603 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4143 -4.5584 1.0333 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7141 -1.6831 -1.3353 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0233 -1.8920 -1.7735 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9398 -4.3163 -1.3708 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9694 -5.5321 -0.6547 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8512 -3.9873 -0.5036 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2315 -3.9923 -2.1526 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9988 -0.4225 1.4795 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4270 -2.4832 0.3676 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6704 2.2962 -0.9456 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8824 1.3164 -1.8357 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0496 2.4039 2.2564 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5676 -1.4934 -0.3266 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6891 0.8939 -0.9821 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8538 2.6909 -1.8246 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0657 3.8164 2.2861 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9330 4.6382 -1.7591 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9188 3.2221 -1.1831 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3472 4.8701 -0.7370 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 2 0 0 0 0 2 15 2 0 0 0 0 3 17 2 0 0 0 0 4 28 1 0 0 0 0 4 29 1 0 0 0 0 5 12 1 0 0 0 0 5 13 1 0 0 0 0 5 41 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 12 1 0 0 0 0 6 30 1 0 0 0 0 7 9 1 0 0 0 0 7 31 1 0 0 0 0 7 32 1 0 0 0 0 8 10 1 0 0 0 0 8 33 1 0 0 0 0 8 34 1 0 0 0 0 9 11 1 0 0 0 0 9 35 1 0 0 0 0 9 36 1 0 0 0 0 10 11 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 11 39 1 0 0 0 0 11 40 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 14 17 1 0 0 0 0 14 19 1 0 0 0 0 15 16 1 0 0 0 0 16 18 1 0 0 0 0 16 20 2 0 0 0 0 17 18 1 0 0 0 0 18 21 2 0 0 0 0 19 22 2 0 0 0 0 19 23 1 0 0 0 0 20 24 1 0 0 0 0 20 42 1 0 0 0 0 21 25 1 0 0 0 0 21 43 1 0 0 0 0 22 26 1 0 0 0 0 22 44 1 0 0 0 0 23 27 2 0 0 0 0 23 45 1 0 0 0 0 24 25 2 0 0 0 0 24 46 1 0 0 0 0 25 47 1 0 0 0 0 26 28 2 0 0 0 0 26 48 1 0 0 0 0 27 28 1 0 0 0 0 27 49 1 0 0 0 0 29 50 1 0 0 0 0 29 51 1 0 0 0 0 29 52 1 0 0 0 0 M END > 44564050 > 0.8 > 2 16 3 6 9 11 7 5 14 8 1 12 15 13 17 4 10 > 33 1 -0.57 12 0.57 13 0.12 14 -0.01 15 0.47 16 0.09 17 0.47 18 0.09 19 0.03 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 0.08 29 0.28 3 -0.57 4 -0.36 41 0.37 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.54 6 0.06 > 6.2 > 9 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 donor 6 13 14 15 16 17 18 rings 6 16 18 20 21 24 25 rings 6 19 22 23 26 27 28 rings 6 6 7 8 9 10 11 rings > 29 > 0 > 0 > 0 > 0 > 0 > 1 > 4 > 02A7FE5200000002 > 99.6957 > 45.697 > 10050765 1 18410293615194710444 10930396 42 17190083355804450080 1100329 8 17975691693513097122 11045515 52 18195250146479545651 11069576 57 17116885061459516125 11386260 185 17763724887558899575 11578080 2 17774431806301700648 12788726 201 18336256911925265203 13134695 92 17836367420937966375 13540713 4 18130783491432746824 13540713 5 18186237317403400642 13590594 115 18193565686634982123 13692114 37 18198040526844469677 138480 1 16465019711037783497 14068700 675 18192430999230274612 14251757 5 18410289229321081271 14681490 219 18266456701221576519 14790565 3 18121781617019873133 14866123 147 18410857620718667219 15081414 286 17617103945813567633 15927050 60 18194403286561783182 16988056 13 17617926368317183103 17138139 8 17840831189519104397 18335252 114 18196076971641806719 19301676 85 17334234333774211878 19319366 153 17838602367579907581 19427546 20 18409459102590356916 20028762 73 17549530821587402055 21133410 38 17841446830880341041 21133410 58 16389566830375675805 21344244 181 17841158753225242375 21641784 216 18043265711034594476 221357 26 18120364617373254511 22149856 69 16249422656654697235 23558518 356 18188217597436698368 23559900 14 17545592813883335987 23929065 36 18268411564730187104 244849 19 17560503067981443312 25147074 1 18113618963834718954 266924 87 18120097431773654572 283562 15 18263363749812375906 350125 39 18337119998556889304 38695281 34 17976257937268746709 4058900 60 17834402211450031517 4353968 344 18122360218931575876 4409770 3 18410855456265873607 5171179 24 18057880440617800152 59025328 239 17125044957575528511 59755656 520 18264770952570391196 6004065 56 17475788131807001458 653340 110 18339916117087908920 7164475 11 18338241574037942924 > 568.35 9.75 6.6 1.12 10.53 1.34 0.06 -1.81 -3.07 -12.27 -0.34 -0.65 0.14 -0.67 > 1248.515 > 303.4 > 2 5 10 $$$$