24790378 -OEChem-04192416503D 57 61 0 1 0 0 0 0 0999 V2000 3.5258 -4.8645 1.4369 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.1422 2.6626 1.2035 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8534 0.8322 -0.8594 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4641 2.4194 -0.0436 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5451 -2.0161 -1.0798 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4803 0.0146 -1.4377 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1820 1.7867 0.4707 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4600 0.0791 -0.4313 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5142 2.0762 -1.1274 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8036 1.4143 -1.4745 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5955 1.1124 -1.6883 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9047 -0.2811 -1.7986 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8735 2.2074 0.3365 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7099 1.2263 -0.6753 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0005 1.3966 -0.5318 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2984 1.8276 -2.8680 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5232 -0.7955 -0.9998 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5446 -1.4012 -1.0082 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9407 1.8986 1.7013 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1896 2.7516 1.4507 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0658 2.5614 2.7705 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3594 0.4996 2.1675 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6690 -0.3156 0.2222 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1421 -1.6469 0.3045 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5376 -2.1880 -1.5921 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7325 -2.6793 1.0334 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1279 -3.2203 -0.8633 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7568 0.5565 0.2631 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7607 -1.5734 0.8181 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7254 -3.4660 0.4495 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9364 0.1709 0.8999 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9404 -1.9591 1.4548 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0282 -1.0869 1.4957 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6101 3.0773 -1.5659 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9485 1.4529 -2.6681 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8632 -0.5771 -2.8551 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5405 1.6464 -3.6383 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5532 2.8932 -2.8856 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1969 1.2723 -3.1626 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7208 2.9491 2.3892 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9239 3.7204 1.0113 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9082 2.2726 0.7793 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6499 2.6656 3.6957 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7693 3.5844 2.5117 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2016 1.9526 3.0595 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9353 0.5600 3.0987 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9828 -0.0314 1.4425 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4822 -0.1214 2.3739 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4036 -1.0298 0.8069 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8610 -2.0038 -2.6131 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4146 -2.8513 2.0585 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9009 -3.8234 -1.3327 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7333 1.5298 -0.2168 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9275 -2.2677 0.8409 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7861 0.8470 0.9259 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0098 -2.9354 1.9259 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9466 -1.3871 1.9917 H 0 0 0 0 0 0 0 0 0 0 0 0 1 30 1 0 0 0 0 2 13 2 0 0 0 0 3 14 2 0 0 0 0 4 15 2 0 0 0 0 5 17 2 0 0 0 0 6 10 1 0 0 0 0 6 12 1 0 0 0 0 6 17 1 0 0 0 0 7 13 1 0 0 0 0 7 14 1 0 0 0 0 7 19 1 0 0 0 0 8 15 1 0 0 0 0 8 17 1 0 0 0 0 8 23 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 13 1 0 0 0 0 9 34 1 0 0 0 0 10 15 1 0 0 0 0 10 16 1 0 0 0 0 11 12 1 0 0 0 0 11 14 1 0 0 0 0 11 35 1 0 0 0 0 12 18 1 0 0 0 0 12 36 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 18 24 2 0 0 0 0 18 25 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 19 22 1 0 0 0 0 20 40 1 0 0 0 0 20 41 1 0 0 0 0 20 42 1 0 0 0 0 21 43 1 0 0 0 0 21 44 1 0 0 0 0 21 45 1 0 0 0 0 22 46 1 0 0 0 0 22 47 1 0 0 0 0 22 48 1 0 0 0 0 23 28 2 0 0 0 0 23 29 1 0 0 0 0 24 26 1 0 0 0 0 24 49 1 0 0 0 0 25 27 2 0 0 0 0 25 50 1 0 0 0 0 26 30 2 0 0 0 0 26 51 1 0 0 0 0 27 30 1 0 0 0 0 27 52 1 0 0 0 0 28 31 1 0 0 0 0 28 53 1 0 0 0 0 29 32 2 0 0 0 0 29 54 1 0 0 0 0 31 33 2 0 0 0 0 31 55 1 0 0 0 0 32 33 1 0 0 0 0 32 56 1 0 0 0 0 33 57 1 0 0 0 0 M END > 24790378 > 0.8 > 1 2 > 38 1 -0.11 10 0.36 11 0.06 12 0.44 13 0.57 14 0.57 15 0.57 17 0.69 18 -0.14 19 0.3 2 -0.57 23 0.12 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.57 30 0.11 31 -0.15 32 -0.15 33 -0.15 4 -0.57 49 0.15 5 -0.57 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 6 -0.66 7 -0.42 8 -0.24 9 0.06 > 3.6 > 11 1 1 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 4 19 20 21 22 hydrophobe 5 6 8 10 15 17 rings 5 6 9 10 11 12 rings 5 7 9 11 13 14 rings 6 18 24 25 26 27 30 rings 6 23 28 29 31 32 33 rings > 33 > 4 > 0 > 0 > 0 > 0 > 1 > 4 > 017A456A00000001 > 128.7733 > 56.524 > 10006869 2 17703795769646853569 10165383 225 18269004244442086156 10674148 151 17417815115109093560 11578080 2 17970621888199506452 11796584 16 16733556039220076403 12156800 1 15143246652688646306 12293681 25 17823957005815265063 12422481 6 18263907955900711802 12633257 1 17985533683601054553 13140716 1 17979357778654212405 13383661 66 13845398378047523289 133893 2 17841111590426605372 13583140 156 18202558471705456445 14020679 6 17485071231334759032 14178342 30 17979919633465112231 15420108 30 17845647182917522518 15475509 84 18056207868878578393 15664445 248 17241343467667598413 15775530 1 18190159222938308933 1813 80 16950572107876067317 19315092 285 18202274832313272395 1979834 28 18262805180562196347 20739085 24 17824552004693693565 20775530 9 18262523572204420991 21033648 29 18342179994824643629 21421861 104 18260272953485181923 22182313 1 18187351096337528125 23419403 2 18193257620782356492 23559900 14 18186807937735733639 24893989 43 15508616634521017443 3411729 13 18202286930602609465 35225 105 17402284611427525984 4112364 45 16916774210848490155 4616759 239 16676089715739368226 5104073 3 18270983275715522051 5265222 85 18193839465305000740 57527358 35 16342020020845099620 58260988 521 18334572490940583274 6823239 73 18113623348062872419 7288768 16 17197678704206902104 > 646.65 9.51 4.74 2.36 14.52 3.88 0.12 4.76 5.68 -6.43 1.83 -1.12 -1.13 2.07 > 1426.361 > 357.7 > 2 5 10 $$$$