53383337 -OEChem-04252412403D 56 60 0 1 0 0 0 0 0999 V2000 -0.4422 1.7370 -1.4662 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5103 -1.1281 1.7987 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9840 0.8269 0.9323 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3934 1.1124 1.5105 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1744 -0.9147 -0.3902 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3197 -1.1220 0.3423 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7816 -1.9817 -0.2188 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1744 -0.3663 -0.4756 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.3154 -1.6016 1.2734 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9896 -0.9237 0.6852 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1689 1.1446 -0.4831 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4610 -2.1746 -0.9831 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6690 -1.7021 0.5608 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4247 -0.6219 2.4475 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8961 -2.9827 1.7878 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1538 -0.2146 0.3096 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7633 2.0898 0.3206 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7590 -2.6834 -0.8643 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3797 3.3545 -0.1981 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5687 3.0831 -1.2952 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5393 -0.8262 0.3123 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5092 -2.9261 -1.6661 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0692 -3.9314 -1.4235 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6279 4.6970 0.1379 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0207 4.0624 -2.0927 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6604 -0.0951 0.9469 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1890 -4.1670 -2.2193 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1004 -4.6711 -2.0974 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0483 5.7045 -0.6454 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2393 5.3902 -1.7405 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9914 -0.4113 1.0894 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5802 0.6712 1.7856 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5669 1.5720 2.0186 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6302 -0.6359 -1.4336 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6179 -0.9033 -0.6042 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9849 -0.7266 0.1728 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6164 -2.3892 -0.2918 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4513 -2.0646 1.2367 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5169 -0.5784 3.0566 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6303 0.3954 2.0939 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2420 -0.9101 3.1191 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9881 -2.9573 2.3976 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7131 -3.6742 0.9567 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6834 -3.4191 2.4137 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3955 1.9019 1.1771 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5380 -2.6021 -1.7771 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0766 -4.3326 -1.3374 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2546 4.9563 0.9859 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6472 3.8108 -2.9400 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9497 -4.7413 -2.7403 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3520 -5.6365 -2.5258 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2321 6.7465 -0.3962 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1967 6.1929 -2.3301 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4828 -1.3078 0.7387 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6137 0.7814 2.0806 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5198 2.5347 2.5061 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 20 1 0 0 0 0 2 10 2 0 0 0 0 3 16 2 0 0 0 0 4 26 1 0 0 0 0 4 33 1 0 0 0 0 5 8 1 0 0 0 0 5 12 1 0 0 0 0 5 16 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 6 35 1 0 0 0 0 7 18 1 0 0 0 0 7 21 2 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 34 1 0 0 0 0 9 13 1 0 0 0 0 9 14 1 0 0 0 0 9 15 1 0 0 0 0 11 17 2 0 0 0 0 12 18 1 0 0 0 0 12 22 2 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 16 21 1 0 0 0 0 17 19 1 0 0 0 0 17 45 1 0 0 0 0 18 23 2 0 0 0 0 19 20 1 0 0 0 0 19 24 2 0 0 0 0 20 25 2 0 0 0 0 21 26 1 0 0 0 0 22 27 1 0 0 0 0 22 46 1 0 0 0 0 23 28 1 0 0 0 0 23 47 1 0 0 0 0 24 29 1 0 0 0 0 24 48 1 0 0 0 0 25 30 1 0 0 0 0 25 49 1 0 0 0 0 26 31 2 0 0 0 0 27 28 2 0 0 0 0 27 50 1 0 0 0 0 28 51 1 0 0 0 0 29 30 2 0 0 0 0 29 52 1 0 0 0 0 30 53 1 0 0 0 0 31 32 1 0 0 0 0 31 54 1 0 0 0 0 32 33 2 0 0 0 0 32 55 1 0 0 0 0 33 56 1 0 0 0 0 M END > 53383337 > 0.8 > 1 95 37 70 61 24 90 91 56 89 69 97 41 34 72 88 77 30 94 55 65 73 84 54 82 58 63 27 45 98 85 60 96 3 13 15 62 75 76 64 42 74 99 52 80 92 7 71 18 8 17 83 87 10 46 48 12 47 21 44 49 43 53 32 19 31 33 57 20 93 6 78 4 2 36 40 28 38 29 100 59 5 51 25 23 86 26 50 11 79 22 68 81 39 35 66 16 9 14 67 > 42 1 -0.28 10 0.57 11 -0.04 12 0.12 16 0.63 17 -0.15 18 0.18 2 -0.57 20 0.14 21 0.53 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 0.05 27 -0.15 28 -0.15 29 -0.15 3 -0.57 30 -0.15 31 -0.15 32 -0.15 33 -0.01 35 0.37 4 -0.28 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.48 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 6 -0.73 7 -0.63 8 0.54 9 0.3 > 6 > 12 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 6 donor 1 7 acceptor 4 9 13 14 15 hydrophobe 5 1 11 17 19 20 rings 5 4 26 31 32 33 rings 6 12 18 22 23 27 28 rings 6 19 20 24 25 29 30 rings 6 5 7 12 16 18 21 rings > 33 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 032E90A900000001 > 86.9262 > 61.052 > 10165383 225 17917150606463581018 10305334 12 17251143165893308362 10653451 467 18336246987058067381 1100329 8 17545334423975767108 11297750 10 17980499862014150679 11445158 3 17976535336827681951 12058002 1 17970898964912837335 12160290 23 17757785105868676080 12788726 201 17968108520466079592 13149001 5 17404588775029147518 14028597 1 16106145313074781858 140371 6 18408893919269960589 14400156 260 16617313698326525803 14400156 266 17624410183532184900 14400156 350 18193289705142839469 14713325 29 18336256830858833120 14840074 17 18267303308216446050 14955137 171 18119821462675400720 15219462 58 17826226298667476787 15324884 4 18339633529287101503 15420108 30 17836936967913973665 15775530 1 18052261695633943551 17980427 23 18268439095602098267 1979834 28 18270700752081430323 20600515 1 17821737143341533715 20739085 24 18267873954566489643 21796203 349 17972903610765005848 221357 26 16253053656149442508 229495 10 17845363363120659367 23558518 356 17975685104679681389 25019877 29 17345476070888078934 25223398 141 17033348591554634941 255183 313 18058436772469606202 3187 122 18260822696335443056 3380486 145 17904450224586310164 376196 1 17475195074312423664 394222 165 17616002201093091345 469060 322 18198038456417591023 5171179 24 17983864371837391031 552612 73 18053683381728101288 6004065 56 18264201594995470363 6086070 43 15601430245716117308 621550 34 18343586213470522346 7399639 24 18342453708156971658 9981440 41 17767645461921898600 9982175 49 17909543205575280839 > 640.7 8.11 7.98 2.31 4.19 4.13 0.03 -0.11 5.41 -5.9 -3.71 0.45 -0.67 7.1 > 1427.049 > 340.8 > 2 5 10 $$$$