55774043 -OEChem-05072406453D 52 54 0 0 0 0 0 0 0999 V2000 4.5082 -0.3429 1.7956 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.9016 0.2607 -1.0831 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5615 -0.9392 -1.9840 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8110 -1.6437 -0.9812 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1878 3.6506 0.5407 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9927 -0.5239 0.6795 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1703 1.5615 0.3233 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3684 0.7380 -0.3825 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.0726 -1.4740 0.8142 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5102 1.9684 0.6827 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2092 1.8721 -0.0787 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3616 -0.7594 1.1985 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7138 -2.5505 1.8310 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4899 0.8647 0.5846 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6862 0.7832 -0.7588 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5118 0.1811 -1.2106 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9598 0.4513 -0.1458 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9473 -0.6940 -0.2147 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8065 -1.1295 0.9778 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1311 -0.4014 -0.1709 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2734 0.7257 -0.8707 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1097 2.4522 0.2831 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3835 2.4743 0.3732 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6220 1.9299 0.0330 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4886 -2.3060 1.3274 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1757 -0.8696 -0.9971 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5183 -2.7473 0.4926 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8590 -2.0401 -0.6550 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3155 -1.4922 -2.4040 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2228 -1.9579 -0.1586 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9756 0.2727 1.3103 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4774 2.3862 1.6959 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7969 2.7891 0.0146 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1954 -1.4657 1.2680 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6218 -0.0003 0.4526 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2632 -0.2517 2.1646 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5199 -3.2857 1.9238 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8041 -3.0832 1.5333 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5314 -2.1165 2.8204 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4873 1.3827 -0.3810 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5889 0.4738 0.8876 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6525 0.3068 -1.2435 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0095 0.5679 0.1951 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3540 3.3691 0.9894 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5106 2.4471 0.3824 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2280 -2.8634 2.2219 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4502 -0.3249 -1.8961 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0590 -3.6557 0.7451 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6627 -2.3987 -1.2923 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5442 -2.3831 -2.9984 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2872 -1.8273 -1.5528 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2300 -0.8063 -3.0611 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 19 1 0 0 0 0 2 15 1 0 0 0 0 2 17 1 0 0 0 0 3 16 1 0 0 0 0 3 29 1 0 0 0 0 4 18 2 0 0 0 0 5 22 2 0 0 0 0 6 9 1 0 0 0 0 6 18 1 0 0 0 0 6 31 1 0 0 0 0 7 10 1 0 0 0 0 7 22 1 0 0 0 0 7 43 1 0 0 0 0 8 14 2 0 0 0 0 8 20 1 0 0 0 0 9 12 1 0 0 0 0 9 13 1 0 0 0 0 9 30 1 0 0 0 0 10 14 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 21 2 0 0 0 0 11 22 1 0 0 0 0 11 23 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 15 16 2 0 0 0 0 15 24 1 0 0 0 0 16 21 1 0 0 0 0 17 18 1 0 0 0 0 17 40 1 0 0 0 0 17 41 1 0 0 0 0 19 20 1 0 0 0 0 19 25 2 0 0 0 0 20 26 2 0 0 0 0 21 42 1 0 0 0 0 23 24 2 0 0 0 0 23 44 1 0 0 0 0 24 45 1 0 0 0 0 25 27 1 0 0 0 0 25 46 1 0 0 0 0 26 28 1 0 0 0 0 26 47 1 0 0 0 0 27 28 2 0 0 0 0 27 48 1 0 0 0 0 28 49 1 0 0 0 0 29 50 1 0 0 0 0 29 51 1 0 0 0 0 29 52 1 0 0 0 0 M END > 55774043 > 1.2 > 5 100 45 74 55 92 7 98 88 38 36 69 22 35 51 29 33 86 71 95 78 56 26 47 61 70 43 66 20 87 76 94 64 96 75 60 97 85 50 81 41 77 93 2 91 32 6 46 44 68 82 65 23 54 18 39 80 57 30 11 67 63 19 25 84 72 28 31 62 48 34 8 73 89 83 17 79 90 59 14 12 58 37 3 99 21 1 15 24 53 27 52 49 10 16 4 13 42 9 40 > 36 1 -0.08 10 0.48 11 0.09 14 0.2 15 0.08 16 0.08 17 0.34 18 0.57 19 0.04 2 -0.36 20 0.23 21 -0.15 22 0.54 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 0.28 3 -0.36 31 0.37 4 -0.57 42 0.15 43 0.37 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.57 6 -0.73 7 -0.73 8 -0.57 9 0.3 > 10 > 11 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 donor 1 7 donor 1 8 acceptor 3 9 12 13 hydrophobe 5 1 8 14 19 20 rings 6 11 15 16 21 23 24 rings 6 19 20 25 26 27 28 rings > 29 > 0 > 0 > 0 > 0 > 0 > 1 > 4 > 03530B5B00000005 > 75.5642 > 55.905 > 10280341 67 13613699376213508427 10692045 39 17060339634288089246 10740516 88 18041010574248150355 11387372 6 18260265296065648819 11456790 92 16845576426339908995 117089 54 18195810657504108906 11828042 75 16482217328040853870 12166972 35 18113337492852607540 131258 43 16443359692711349021 13673619 4 18186796989410954597 13782708 43 18040985276615715797 13911987 19 11818987475132239985 14040221 304 11169906204000175481 14347424 109 17632009853385172768 14767858 380 12035719925690982533 15684393 108 18259706714156615718 16120349 21 18060138730131785293 16993089 31 18186795911943921151 16994733 274 12031789162931671303 17134984 74 17676202456238003322 1818759 1 17313392236370425195 18335252 98 18261109708110463312 19301679 30 18272658900416971512 19304144 158 10592045761238074001 195137 95 12319742440377939963 19841028 212 18335138708921141856 20982279 24 18114760265041189651 21033648 29 13470685962585315160 21130935 74 18126564759653023147 21150785 3 13912318006473807713 21267235 1 18413108351307022236 21344244 181 18113617910792447634 21365058 113 17676206896274845549 21585482 310 18411705378385165630 21781051 124 18338247032398200302 21781055 127 15841012047375958432 23522609 53 18196119727429658896 25269216 80 16081087065985028421 255183 451 17894633686031652245 2748736 6 8718826496629649510 2835820 25 16271657672554040217 312425 54 15410600498542407020 3178227 256 18271811254482562853 3383291 50 18342449335959846766 3918712 181 10809643510680314870 406291 66 18411696586602941163 439807 62 18260832592229938010 465052 167 18410855490246206685 474113 269 18129925872199240071 5104073 3 17201909547835993489 5283384 27 10087640403110162827 54039377 194 18340768153375296518 5470011 282 17821450175064527396 56633871 153 18059844082833172134 636775 8 18335145267626579958 9896288 288 18199472052561763761 9980921 7 9943512021074459771 999808 66 18409165519662884695 > 562.24 27.38 3.21 1.64 19.71 0.88 0.4 -28.1 -9.17 -1.46 -0.99 0.47 -0.92 1.38 > 1181.476 > 318.5 > 2 5 10 $$$$