57147179 -OEChem-03292405423D 45 47 0 0 0 0 0 0 0999 V2000 -1.4483 0.6443 -1.1590 S 0 0 0 0 0 0 0 0 0 0 0 0 4.9523 1.2609 0.6402 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0076 -1.0815 0.4543 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5326 0.2889 -1.3641 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5220 -1.6697 -0.3734 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7518 -1.2914 0.2211 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7495 2.9024 -0.6379 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6592 -3.1210 -0.3230 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5202 -3.6270 1.1090 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7855 -1.1306 -0.3962 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6528 -0.8971 -0.3465 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6403 -1.4166 -1.4608 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2201 -0.3130 0.6470 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7006 -5.1344 1.2226 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3642 -0.0673 -0.4389 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9296 -0.8850 -1.4821 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5095 0.2184 0.6257 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8688 0.9125 0.1229 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8041 1.5560 -0.4871 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9129 -0.5589 0.2614 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7081 0.4877 -0.4619 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9317 1.6884 0.5944 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8940 3.0700 0.4536 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7889 3.6240 -0.1637 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2468 1.8655 0.7325 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3234 2.6741 2.0099 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0874 -3.6120 -0.9596 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6302 -3.4300 -0.7320 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2554 -3.1349 1.7568 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4676 -3.3624 1.5053 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3143 -2.0423 -2.2876 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5683 -0.0883 1.4878 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0467 -5.6632 0.6226 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5895 -5.4528 2.2638 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6950 -5.4355 0.8782 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5786 -1.1180 -2.3222 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8052 0.8482 1.4601 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7916 1.2344 1.0794 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7048 3.6914 0.8159 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7068 4.6971 -0.3005 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0136 1.0832 0.7412 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4047 2.5200 -0.1318 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3020 3.1513 2.1127 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1480 2.0349 2.8815 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5491 3.4483 2.0228 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 19 1 0 0 0 0 2 21 1 0 0 0 0 2 25 1 0 0 0 0 3 20 2 0 0 0 0 4 21 2 0 0 0 0 5 8 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 6 11 2 0 0 0 0 6 20 1 0 0 0 0 7 19 1 0 0 0 0 7 24 2 0 0 0 0 8 9 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 14 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 12 2 0 0 0 0 10 13 1 0 0 0 0 12 16 1 0 0 0 0 12 31 1 0 0 0 0 13 17 2 0 0 0 0 13 32 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 15 21 1 0 0 0 0 16 36 1 0 0 0 0 17 37 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 18 22 1 0 0 0 0 22 23 2 0 0 0 0 22 38 1 0 0 0 0 23 24 1 0 0 0 0 23 39 1 0 0 0 0 24 40 1 0 0 0 0 25 26 1 0 0 0 0 25 41 1 0 0 0 0 25 42 1 0 0 0 0 26 43 1 0 0 0 0 26 44 1 0 0 0 0 26 45 1 0 0 0 0 M END > 57147179 > 0.8 > 1 92 79 76 8 87 94 85 90 56 58 64 80 46 86 89 21 55 59 33 36 66 25 18 49 47 14 10 71 11 74 82 51 17 26 13 32 44 78 62 75 57 4 61 28 16 29 91 60 72 41 34 39 95 68 15 73 67 81 65 20 43 84 7 77 54 23 70 83 37 40 53 93 31 12 63 9 30 48 42 52 24 38 19 27 22 35 5 88 3 45 50 6 69 2 > 30 1 -0.24 10 0.1 11 0.64 12 -0.15 13 -0.15 15 0.09 16 -0.15 17 -0.15 18 0.09 19 0.41 2 -0.43 20 0.69 21 0.63 22 -0.15 23 -0.15 24 0.16 25 0.28 3 -0.57 31 0.15 32 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 5 -0.52 6 -0.66 7 -0.62 8 0.37 > 7 > 8 1 14 hydrophobe 1 3 acceptor 1 4 acceptor 1 6 donor 1 7 acceptor 6 1 6 11 18 19 20 rings 6 10 12 13 15 16 17 rings 6 7 18 19 22 23 24 rings > 26 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0367FF2B00000001 > 88.9619 > 40.616 > 10074138 170 18188769594859706994 10319926 262 18337387249619721786 10411042 1 17833558169046470855 10498660 4 18267307534585948493 11720765 8 17412191945760244670 12107183 9 18262786369106625906 12390115 104 18341063929648876621 12403259 415 18201726154329790892 12633257 1 16009048171274929741 12788726 201 17464004570849969843 13140716 1 18191021192630437863 13402501 40 18272651272470826872 13955234 65 17903082127431613835 13965767 371 17606681314285211773 14178342 30 18042421161914556287 14251764 75 18057331578721631545 14341114 328 17168156619253135724 14565420 104 18266180535214730209 14739800 52 18265608793020116329 14790565 3 18336268946597168662 15463212 79 18335132102945221427 15927050 60 18409173177648765110 17980427 26 18267288842661780878 18393751 57 18334582381986593267 18470217 77 17695041681167066714 18785283 64 17827640253324642674 19246450 95 17756952681741359856 21033648 29 18410298003717863904 21401589 2 18412824698423073304 21756936 100 18341040887428603236 21859007 373 18271522019191415188 23559900 14 17910676466707824719 283562 15 18409726284053277087 2838139 119 18201714012267594644 2916195 48 18272087214589507032 3459 39 18268970064976111880 376196 1 18201156551256081790 469060 322 18190488054951951345 5104073 3 18334576789459165106 59554788 62 17532662239618124087 633830 44 18270396066768902543 6442390 28 18335431123069122871 7064713 232 18261682492811135709 7808743 9 18411978074485542192 79837 15 18187376436471176523 9981440 41 18260554390134475563 > 506.37 13.13 4.92 1.33 13.45 3.95 -0.05 -15.59 -3.48 -3.46 -2.31 1.62 0.09 2.21 > 1071.857 > 285.4 > 2 5 10 $$$$