10360860 -OEChem-05072416413D 52 55 0 0 0 0 0 0 0999 V2000 0.9312 1.9304 -1.9679 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2962 -0.3291 -0.7607 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7385 -0.2521 -0.8728 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4188 0.5897 -1.2712 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6098 -1.3390 -0.1250 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1891 0.1468 -0.9506 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2490 -1.0462 -0.2390 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4106 0.4989 0.2795 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9348 0.5617 0.1464 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8817 1.7855 -2.0090 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0539 0.8764 -1.3320 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0844 -2.4778 0.5353 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6856 -1.9318 0.3332 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5684 1.2491 1.3563 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3836 0.3864 -0.9793 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1389 -3.3418 1.0951 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2254 -3.0750 0.9967 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0257 0.7436 0.2175 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0846 1.2817 1.2473 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3161 0.2308 0.4903 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0049 -0.4639 -1.8943 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4151 1.5984 1.1496 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9264 -0.6243 -0.4418 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2738 -0.9687 -1.6259 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9582 0.5881 1.6872 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0678 1.9431 2.3335 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3369 1.4391 2.6017 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1226 -1.2780 -0.9205 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9965 0.1888 -1.8412 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0096 1.5184 0.3391 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1490 0.0107 1.2271 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2010 1.1010 -0.7706 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3342 -0.4553 0.0517 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6840 1.6704 -3.0798 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9445 2.0059 -1.8887 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3633 2.6837 -1.6572 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1435 -2.6944 0.6231 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7556 -1.7795 0.2904 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2871 0.7215 2.2751 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1901 2.2744 1.4419 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4742 -4.2348 1.6162 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9412 -3.7619 1.4406 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5169 1.7788 2.1213 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4018 1.8287 0.3537 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4961 0.2687 1.1945 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5095 -0.7412 -2.8216 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4257 2.0160 0.9795 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9178 -1.0307 -0.2527 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7568 -1.6312 -2.3383 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9504 0.2057 1.9177 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5849 2.6055 3.0460 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8444 1.7078 3.5236 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 8 1 0 0 0 0 3 28 1 0 0 0 0 3 29 1 0 0 0 0 4 6 2 0 0 0 0 4 10 1 0 0 0 0 5 7 1 0 0 0 0 5 12 2 0 0 0 0 6 7 1 0 0 0 0 6 11 1 0 0 0 0 7 13 2 0 0 0 0 8 9 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 14 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 15 1 0 0 0 0 12 16 1 0 0 0 0 12 37 1 0 0 0 0 13 17 1 0 0 0 0 13 38 1 0 0 0 0 14 19 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 18 1 0 0 0 0 15 21 2 0 0 0 0 16 17 2 0 0 0 0 16 41 1 0 0 0 0 17 42 1 0 0 0 0 18 20 1 0 0 0 0 18 22 2 0 0 0 0 19 43 1 0 0 0 0 19 44 1 0 0 0 0 19 45 1 0 0 0 0 20 23 1 0 0 0 0 20 25 2 0 0 0 0 21 24 1 0 0 0 0 21 46 1 0 0 0 0 22 26 1 0 0 0 0 22 47 1 0 0 0 0 23 24 2 0 0 0 0 23 48 1 0 0 0 0 24 49 1 0 0 0 0 25 27 1 0 0 0 0 25 50 1 0 0 0 0 26 27 2 0 0 0 0 26 51 1 0 0 0 0 27 52 1 0 0 0 0 M END > 10360860 > 0.8 > 3 83 72 88 89 74 69 15 17 44 107 25 66 106 98 36 101 19 84 79 14 65 99 78 24 90 45 104 92 105 50 18 81 40 16 32 103 87 70 102 30 26 95 52 94 100 21 59 82 96 39 77 60 37 91 86 64 93 13 80 29 63 85 97 12 4 47 55 48 20 33 1 51 38 23 54 27 10 6 73 75 8 68 43 62 67 2 58 34 57 61 35 41 42 11 9 5 7 49 71 28 22 76 46 56 31 53 > 31 1 -0.57 10 0.18 11 0.57 12 -0.15 13 -0.15 15 0.09 16 -0.15 17 -0.15 2 0.05 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 3 0.26 37 0.15 38 0.15 4 -0.33 41 0.15 42 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.15 50 0.15 51 0.15 52 0.15 6 -0.09 > 6 > 7 1 1 acceptor 1 19 hydrophobe 1 2 cation 5 2 4 5 6 7 rings 6 15 18 20 21 23 24 rings 6 18 20 22 25 26 27 rings 6 5 7 12 13 16 17 rings > 27 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 009E181C00000003 > 71.9632 > 35.642 > 10165383 225 18334867090941932094 10906281 52 18200027490548948608 11135609 127 16128363870787333401 11578080 2 18198912602827021808 11582403 64 17189749928770450884 11640471 11 15122949663881856168 117089 54 15866300655626315232 12107698 1 17346321436268244769 12403259 327 18267000900064916330 12422481 6 17894622639633690187 12553582 1 17676477380650920710 12623949 98 13551465917493001273 12633257 1 18192124183756749880 13140716 1 17969226814064702423 13540713 5 17752495527346898631 13583140 156 16700608120309609326 13692114 37 18338801225726298683 13726171 33 17679608863055843948 14739800 52 18059288756874112273 14747281 78 17917163783339322664 14790565 3 17968959525455350085 15183329 4 11671784837294392603 16728300 4 16299487410779070115 16752209 62 17677312992181684270 17913733 40 18336542721446545491 1813 80 15431696746862120994 20028762 73 18336271249333519455 20157964 124 16702306737015045245 20511986 3 14907602541727755504 20600515 1 18189040053440443036 20715895 44 16200157564733276025 20832881 197 18129949970770438422 21033648 29 18342456001584923762 21133410 230 13064733792603729268 21475661 188 17988919024326832609 21781051 124 17386874758074736763 22122407 14 16988567951944089040 22182313 1 17823966841253514519 22956985 138 17026269999734875715 23559900 14 18336831995973154924 23569914 2 16625129735519457089 2838139 119 17060338488313140865 3178227 256 17822871822377865877 33382 64 14129059210081726873 3493558 16 16343157826575503209 4340502 62 18411424995094759611 465052 167 16515409560145016317 474 4 16271078384502695618 495365 180 17988923388208621430 5104073 3 17896600776583601137 5385378 56 18262805056171915363 54039377 194 16009020645683845602 57724786 102 18059283396418102376 58807428 26 18114453526739665883 7970288 3 14131272432694592952 9658208 31 18411428331862900939 > 544.8 13.49 2.7 2.21 23.03 1.94 0.07 -8.17 6.33 0.39 1.53 -1.78 -1.01 1.47 > 1199.887 > 296.6 > 2 5 10 $$$$