5317065 -OEChem-04262419513D 75 79 0 1 0 0 0 0 0999 V2000 0.9674 3.8289 -0.8435 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8490 1.7661 0.9056 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4081 0.1309 -0.9005 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0037 -2.5692 -1.2244 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7521 2.9010 -1.2384 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0521 -0.6724 -1.8374 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4231 -2.2338 0.2717 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1561 -2.6943 3.2986 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7948 3.8688 1.0507 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1114 -1.4075 -2.4616 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9310 0.6759 -0.2540 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2076 2.0264 -0.0038 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3534 0.8585 -0.9589 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1000 3.1828 0.4539 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0610 -0.3802 -0.8866 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1360 -1.8576 -0.3099 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2130 1.9943 -0.2696 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5186 2.8086 0.8203 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2337 -2.6155 -0.2790 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2064 3.0098 -1.1121 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2919 -0.4086 -0.8956 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8146 -2.0038 1.0749 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0954 -1.8913 0.7761 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1991 1.1644 -2.4796 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4042 -1.2544 0.3825 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0881 -1.7234 2.2827 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5774 -1.6409 2.0109 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7757 -2.7767 -1.7266 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0910 -4.0981 0.1952 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3652 -1.0666 3.1652 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3054 2.8628 1.5464 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3199 -0.6512 -1.5258 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1175 2.6591 3.0192 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6583 -0.4677 -0.9097 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5472 -1.5233 -0.9190 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9717 0.7524 -0.3464 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8045 -1.3511 -0.3401 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2290 0.9244 0.2327 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1453 -0.1273 0.2359 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1508 0.3525 0.7580 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7430 3.8771 1.2218 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1921 -0.4623 -1.9452 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1017 1.5568 0.1997 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0944 3.7186 1.0286 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 2.2244 1.7486 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2074 2.5972 -2.1243 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1240 3.5948 -1.0368 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2594 -3.0040 1.1762 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6891 -1.3456 1.1422 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1746 1.2552 -2.9750 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6810 0.3690 -3.0197 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6832 2.1003 -2.6819 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7653 -0.5462 1.1324 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2172 -0.7531 2.6973 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7712 -3.2281 -1.7496 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1306 -3.4427 -2.3143 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8122 -1.8453 -2.2883 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0725 -4.5902 0.2010 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6914 -4.2046 1.2070 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4468 -4.6841 -0.4694 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2032 -3.4479 -0.8631 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0394 3.4992 -1.5201 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4359 -1.2778 3.0919 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0389 -1.5117 4.1113 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2164 0.0158 3.2278 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1070 -2.9671 -0.2782 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1022 -2.6549 3.5199 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0725 2.4262 3.2405 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7700 1.8538 3.3662 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3823 3.5794 3.5478 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2914 -2.4819 -1.3604 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2897 1.5956 -0.3603 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5177 -2.1701 -0.3368 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4968 1.8793 0.6757 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1247 0.0071 0.6856 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 20 1 0 0 0 0 2 12 1 0 0 0 0 2 31 1 0 0 0 0 3 15 1 0 0 0 0 3 32 1 0 0 0 0 4 16 1 0 0 0 0 4 61 1 0 0 0 0 5 17 1 0 0 0 0 5 62 1 0 0 0 0 6 21 2 0 0 0 0 7 25 1 0 0 0 0 7 66 1 0 0 0 0 8 26 1 0 0 0 0 8 67 1 0 0 0 0 9 31 2 0 0 0 0 10 32 2 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 15 1 0 0 0 0 11 40 1 0 0 0 0 12 14 1 0 0 0 0 12 20 1 0 0 0 0 13 17 1 0 0 0 0 13 21 1 0 0 0 0 13 24 1 0 0 0 0 14 18 1 0 0 0 0 14 41 1 0 0 0 0 15 16 1 0 0 0 0 15 42 1 0 0 0 0 16 19 1 0 0 0 0 16 22 1 0 0 0 0 17 18 1 0 0 0 0 17 43 1 0 0 0 0 18 44 1 0 0 0 0 18 45 1 0 0 0 0 19 23 1 0 0 0 0 19 28 1 0 0 0 0 19 29 1 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 21 25 1 0 0 0 0 22 26 1 0 0 0 0 22 48 1 0 0 0 0 22 49 1 0 0 0 0 23 25 1 0 0 0 0 23 27 2 0 0 0 0 24 50 1 0 0 0 0 24 51 1 0 0 0 0 24 52 1 0 0 0 0 25 53 1 0 0 0 0 26 27 1 0 0 0 0 26 54 1 0 0 0 0 27 30 1 0 0 0 0 28 55 1 0 0 0 0 28 56 1 0 0 0 0 28 57 1 0 0 0 0 29 58 1 0 0 0 0 29 59 1 0 0 0 0 29 60 1 0 0 0 0 30 63 1 0 0 0 0 30 64 1 0 0 0 0 30 65 1 0 0 0 0 31 33 1 0 0 0 0 32 34 1 0 0 0 0 33 68 1 0 0 0 0 33 69 1 0 0 0 0 33 70 1 0 0 0 0 34 35 2 0 0 0 0 34 36 1 0 0 0 0 35 37 1 0 0 0 0 35 71 1 0 0 0 0 36 38 2 0 0 0 0 36 72 1 0 0 0 0 37 39 2 0 0 0 0 37 73 1 0 0 0 0 38 39 1 0 0 0 0 38 74 1 0 0 0 0 39 75 1 0 0 0 0 M END > 5317065 > 1 > 1 > 42 1 -0.52 10 -0.57 12 0.26 13 0.06 14 0.26 15 0.28 16 0.28 17 0.28 19 0.14 2 -0.41 20 0.26 21 0.45 23 -0.28 25 0.48 26 0.42 27 -0.28 3 -0.43 30 0.14 31 0.66 32 0.63 33 0.06 34 0.09 35 -0.15 36 -0.15 37 -0.15 38 -0.15 39 -0.15 4 -0.68 5 -0.68 6 -0.57 61 0.4 62 0.4 66 0.4 67 0.4 7 -0.68 71 0.15 72 0.15 73 0.15 74 0.15 75 0.15 8 -0.68 9 -0.57 > 6.8 > 17 1 1 acceptor 1 10 acceptor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 acceptor 1 7 acceptor 1 7 donor 1 8 acceptor 1 8 donor 1 9 acceptor 3 19 28 29 hydrophobe 4 1 12 14 20 rings 6 11 12 13 14 17 18 rings 6 16 19 22 23 26 27 rings 6 34 35 36 37 38 39 rings > 39 > 9 > 0 > 0 > 0 > 0 > 1 > 9 > 005121C900000001 > 208.2951 > 87.106 > 10675989 125 18265335182429997245 10906281 52 18122629620048373740 1100329 8 18411131467812556054 11421498 54 18337670798269337347 11513181 2 17128733480301187525 11582403 64 11930666412452176767 11828532 37 15410890804557693327 12156800 1 17986941973576146000 12160290 23 17262401056965042365 12422481 6 18052499327732060672 12788726 201 17916883394503898392 13140716 1 18341040921540824494 133893 2 17749682770286452156 13636023 20 16914536837777165172 14787075 74 18041001709029195735 14955137 171 18338509755416035319 15001296 14 18273221911075058761 1601671 61 18343018848680825255 17909252 39 18130518447966929255 20691752 17 17314211427539875351 20739085 24 18408318899925538437 20764821 26 17615405200417387941 21421861 104 18411693283920907137 23419403 2 17969525850878200739 238 59 17894920598225494856 2818148 4 17764603022821641278 35225 105 17467386694391249408 469060 322 17606399844035776692 513532 50 17559952297690278384 57527295 17 18193843867028989246 57527573 199 18046620376882936556 5776283 40 17477490167254586369 70251023 43 18200328631906387070 > 743.91 8.12 4.88 2.54 12.18 2.01 -1.65 -1.33 1.98 -2.3 -1.01 -1 -0.47 -1.64 > 1623.331 > 396.4 > 2 5 10 $$$$