60168763 -OEChem-04232409183D 81 85 0 1 0 0 0 0 0999 V2000 -1.8454 -0.9749 0.4910 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4872 -4.6022 1.4666 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5404 2.3159 0.1881 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3356 0.6140 -0.9971 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4883 -3.4739 -0.3172 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3063 1.1146 0.1665 N 0 0 1 0 0 0 0 0 0 0 0 0 -4.3725 0.2460 0.2427 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1154 5.2299 0.3953 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2408 -1.1833 -1.3384 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4215 -0.3720 -0.7454 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6091 -2.6710 -1.5463 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0320 1.0651 -0.3988 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2261 -0.5922 -2.6739 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8345 -4.0205 -0.0361 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5506 -3.8014 0.5338 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9632 -1.7454 0.3131 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8517 -3.1378 0.3264 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8887 2.4501 0.0085 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8041 -5.5418 -0.1050 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3347 -3.5392 1.3202 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2866 0.7379 1.5828 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2171 -1.1418 0.1934 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9967 -3.9316 0.2129 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3931 2.4150 0.0563 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3565 -1.9353 0.0628 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2464 -3.3267 0.0713 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1018 1.6415 -0.8630 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0782 3.1552 1.0197 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3866 1.0195 -0.3345 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4955 1.6084 -0.8190 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4719 3.1222 1.0639 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1806 2.3488 0.1444 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2940 2.4811 -0.0803 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6621 2.9517 1.0655 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8368 3.3834 -0.9885 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1586 1.0817 0.0752 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5999 4.3228 1.2552 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7220 4.7352 -0.7070 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6768 -0.0087 0.7994 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2634 0.9292 -0.7626 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2997 -1.2517 0.6859 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8862 -0.3138 -0.8762 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4043 -1.4041 -0.1519 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6140 -1.1734 -0.6526 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2377 -0.3348 -1.4815 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6247 -2.7594 -1.9482 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0419 -3.1338 -2.2986 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7557 1.5518 0.2630 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0618 1.6266 -1.3418 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5712 -0.6455 -3.4235 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0875 -1.1473 -3.0612 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5295 0.4533 -2.5852 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5342 -3.6549 -0.7976 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4763 3.1550 0.7430 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6401 2.8721 -0.9754 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2666 -6.0084 0.7247 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3437 -5.8830 -1.0388 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8261 -5.9367 -0.0773 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7537 -3.9307 2.1600 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3102 -2.4463 1.3815 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3727 -3.8552 1.4732 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2804 0.8446 2.0325 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4099 1.3494 2.1683 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0322 -0.3149 1.7244 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9297 -5.0161 0.2330 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3564 -1.5182 0.0040 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1381 -3.9414 -0.0133 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5663 0.7381 0.6112 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5871 1.0675 -1.6268 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5391 3.7611 1.7430 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0220 1.0164 -1.5629 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0002 3.7002 1.8172 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2432 2.2993 1.8234 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3331 3.0587 -1.8967 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1235 4.7409 2.1358 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1274 5.4799 -1.3841 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8318 0.0869 1.4761 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6427 1.7751 -1.3292 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9276 -2.0997 1.2535 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7464 -0.4325 -1.5284 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8900 -2.3716 -0.2395 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 16 1 0 0 0 0 2 15 2 0 0 0 0 3 32 1 0 0 0 0 3 36 1 0 0 0 0 4 29 2 0 0 0 0 5 11 1 0 0 0 0 5 14 1 0 0 0 0 5 15 1 0 0 0 0 6 12 1 0 0 0 0 6 18 1 0 0 0 0 6 21 1 0 0 0 0 7 22 1 0 0 0 0 7 29 1 0 0 0 0 7 68 1 0 0 0 0 8 37 2 0 0 0 0 8 38 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 44 1 0 0 0 0 10 12 1 0 0 0 0 10 45 1 0 0 0 0 11 46 1 0 0 0 0 11 47 1 0 0 0 0 12 48 1 0 0 0 0 12 49 1 0 0 0 0 13 50 1 0 0 0 0 13 51 1 0 0 0 0 13 52 1 0 0 0 0 14 19 1 0 0 0 0 14 20 1 0 0 0 0 14 53 1 0 0 0 0 15 17 1 0 0 0 0 16 17 2 0 0 0 0 16 22 1 0 0 0 0 17 23 1 0 0 0 0 18 24 1 0 0 0 0 18 54 1 0 0 0 0 18 55 1 0 0 0 0 19 56 1 0 0 0 0 19 57 1 0 0 0 0 19 58 1 0 0 0 0 20 59 1 0 0 0 0 20 60 1 0 0 0 0 20 61 1 0 0 0 0 21 62 1 0 0 0 0 21 63 1 0 0 0 0 21 64 1 0 0 0 0 22 25 2 0 0 0 0 23 26 2 0 0 0 0 23 65 1 0 0 0 0 24 27 2 0 0 0 0 24 28 1 0 0 0 0 25 26 1 0 0 0 0 25 66 1 0 0 0 0 26 67 1 0 0 0 0 27 30 1 0 0 0 0 27 69 1 0 0 0 0 28 31 2 0 0 0 0 28 70 1 0 0 0 0 29 33 1 0 0 0 0 30 32 2 0 0 0 0 30 71 1 0 0 0 0 31 32 1 0 0 0 0 31 72 1 0 0 0 0 33 34 2 0 0 0 0 33 35 1 0 0 0 0 34 37 1 0 0 0 0 34 73 1 0 0 0 0 35 38 2 0 0 0 0 35 74 1 0 0 0 0 36 39 2 0 0 0 0 36 40 1 0 0 0 0 37 75 1 0 0 0 0 38 76 1 0 0 0 0 39 41 1 0 0 0 0 39 77 1 0 0 0 0 40 42 2 0 0 0 0 40 78 1 0 0 0 0 41 43 2 0 0 0 0 41 79 1 0 0 0 0 42 43 1 0 0 0 0 42 80 1 0 0 0 0 43 81 1 0 0 0 0 M END > 60168763 > 1.2 > 1 57 96 88 106 47 19 17 66 103 26 20 68 2 77 104 64 11 38 55 97 4 48 50 16 13 71 83 21 81 84 43 70 58 8 63 89 25 40 67 93 46 75 76 73 62 39 52 51 12 61 86 91 45 79 92 69 24 22 99 59 44 82 28 74 102 3 85 87 18 72 27 94 36 80 34 65 95 33 42 41 54 30 49 100 56 37 35 29 60 7 14 31 98 23 78 90 10 32 105 53 101 5 15 9 6 > 56 1 -0.36 10 0.28 11 0.3 12 0.27 14 0.3 15 0.54 16 0.08 17 0.09 18 0.41 2 -0.57 21 0.27 22 0.12 23 -0.15 24 -0.14 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 0.54 3 -0.17 30 -0.15 31 -0.15 32 0.08 33 0.09 34 -0.15 35 -0.15 36 0.08 37 0.16 38 0.16 39 -0.15 4 -0.57 40 -0.15 41 -0.15 42 -0.15 43 -0.15 5 -0.66 6 -0.81 65 0.15 66 0.15 67 0.15 68 0.37 69 0.15 7 -0.55 70 0.15 71 0.15 72 0.15 73 0.15 74 0.15 75 0.15 76 0.15 77 0.15 78 0.15 79 0.15 8 -0.62 80 0.15 81 0.15 > 11 > 12 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 6 cation 1 7 donor 1 8 acceptor 3 14 19 20 hydrophobe 6 16 17 22 23 25 26 rings 6 24 27 28 30 31 32 rings 6 36 39 40 41 42 43 rings 6 8 33 34 35 37 38 rings > 43 > 2 > 0 > 0 > 0 > 0 > 1 > 2 > 03961A3B00000001 > 163.4103 > 60.898 > 10305334 12 18411702063034448582 10864689 126 18339935814346453534 12133447 93 18339371790871922926 14400156 162 18335426815443668451 14415360 78 18117827812403824765 14725015 67 18197780110530371777 15001296 14 17971743631242378050 15230672 131 18335415743344896498 15439362 3 18121216477202933969 16067689 134 18194969543545005448 21133665 82 18413111650506466342 21814621 53 18130498726084196912 21987440 362 18336832983156185237 22889206 1 17971189236120408587 3504750 166 18128255786756160407 4144715 1 18336273439608552226 4353968 344 18272645779755970343 6371380 46 18341890784390312832 99344 41 18410572839112757330 > 841.52 21.14 7.85 1.33 38.59 2.45 0.35 -13.73 1.18 -11.33 -1.7 0.06 0.03 0.58 > 1818.703 > 456.5 > 2 5 10 $$$$