2792865 -OEChem-06201305443D 52 55 0 1 0 0 0 0 0999 V2000 -4.2482 1.1324 -1.7934 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.2434 0.1073 1.9726 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6371 -1.0207 0.1772 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4889 0.0177 -1.8623 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7646 2.0058 0.6964 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1305 2.6460 -1.1695 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.9721 -2.0752 0.0968 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.6539 -2.6619 0.6424 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7027 -1.1565 -1.1147 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6980 -1.5610 1.1295 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6143 -0.4150 0.1659 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5498 -0.2414 -0.8374 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6421 0.6360 0.1486 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9461 -3.1883 -0.2828 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8684 1.5422 -0.8739 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5042 0.8562 1.0355 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4006 2.3415 1.4996 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1194 2.8247 -0.3761 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6161 1.6858 0.9185 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3716 2.3559 -0.0387 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9812 0.4111 1.3403 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5032 1.7454 -0.5793 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1128 -0.1994 0.7997 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8739 0.4678 -0.1601 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0530 -0.1690 -0.7250 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3269 -2.1499 -0.3706 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9364 -2.9621 0.7620 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3560 -2.9753 -1.2011 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4347 -1.4768 0.8939 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1620 -3.2463 -0.1468 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8551 -3.3528 1.4698 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6080 -0.5816 -1.3442 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4638 -1.7613 -1.9991 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7068 -1.9995 1.2896 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0493 -1.1780 2.0956 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1757 -3.8154 0.5850 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8879 -2.7700 -0.6528 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5302 -3.8325 -1.0648 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2506 2.0213 2.5375 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5306 3.4306 1.5192 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4538 3.6897 -0.5215 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0959 3.3524 -0.3723 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4040 -0.1196 2.0917 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0870 2.2799 -1.3243 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3701 -1.1997 1.1382 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1452 -1.7884 -1.0056 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4914 -3.8249 0.3816 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6175 -2.3403 1.3529 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1603 -3.3174 1.4488 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8280 -3.9012 -1.5462 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0044 -2.4405 -2.0881 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4673 -3.2383 -0.6163 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 15 1 0 0 0 0 2 16 2 0 0 0 0 3 25 1 0 0 0 0 3 26 1 0 0 0 0 4 25 2 0 0 0 0 5 16 1 0 0 0 0 5 17 1 0 0 0 0 5 18 1 0 0 0 0 6 15 1 0 0 0 0 6 18 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 14 1 0 0 0 0 7 29 1 0 0 0 0 8 10 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 12 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 11 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 15 2 0 0 0 0 13 16 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 17 19 1 0 0 0 0 17 39 1 0 0 0 0 17 40 1 0 0 0 0 18 41 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 20 42 1 0 0 0 0 21 23 2 0 0 0 0 21 43 1 0 0 0 0 22 24 2 0 0 0 0 22 44 1 0 0 0 0 23 24 1 0 0 0 0 23 45 1 0 0 0 0 24 25 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 26 46 1 0 0 0 0 27 47 1 0 0 0 0 27 48 1 0 0 0 0 27 49 1 0 0 0 0 28 50 1 0 0 0 0 28 51 1 0 0 0 0 28 52 1 0 0 0 0 M END > 2792865 > 0.8 > 1 110 64 99 82 23 61 126 10 109 97 93 116 72 65 69 125 123 59 62 13 91 87 4 29 113 92 86 2 38 37 101 16 98 68 78 74 106 114 124 76 35 12 115 63 40 80 85 19 79 58 121 53 122 107 25 118 84 77 46 24 71 120 90 119 15 89 56 43 67 45 52 36 11 111 32 105 26 39 28 31 54 57 34 27 60 108 81 95 102 30 51 6 103 55 104 18 44 73 48 21 83 9 100 117 5 75 14 3 33 112 22 7 47 96 20 50 94 17 42 41 49 8 88 70 66 > 28 1 -0.08 10 0.18 11 -0.18 12 -0.14 13 -0.09 15 0.17 16 0.72 17 0.44 18 0.45 19 -0.14 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 0.09 25 0.63 26 0.28 3 -0.43 4 -0.57 41 0.06 42 0.15 43 0.15 44 0.15 45 0.15 5 -0.42 6 -0.58 9 0.18 > 5.8 > 7 1 2 acceptor 1 4 acceptor 3 26 27 28 hydrophobe 5 1 11 12 13 15 rings 6 19 20 21 22 23 24 rings 6 5 6 13 15 16 18 rings 6 7 8 9 10 11 12 rings > 28 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 002A9DA100000001 > 63.8449 > 35.658 > 10074138 170 16269979769758513249 10319926 262 11887685016958842509 10554248 39 13912595040480637264 10622 236 17898839163758364090 10928967 22 17846777429483873022 11273773 46 18339358566145781455 117089 54 18341902869922193846 11796584 16 18123185711201948848 11809386 21 18341048493610280904 12166972 35 18260270763057032350 12422481 6 15553898688822087204 12633257 1 14620502437648979584 1361 4 18410577275824848574 13690498 29 18260546723512070973 13782708 43 18340764935817057335 13911987 19 13190335764868383533 13955234 65 17700686530714442416 14150023 24 17622734115949333289 14211702 104 18128257792732857846 14251764 30 18341613763014775679 14347332 77 18409731729496457770 14739800 52 10879177703603154717 14790565 3 17828181231328249589 14848178 5 18200312105372904174 14866123 147 18270405980218391129 14931854 50 17676194784973088851 15082195 135 17459481111921304572 15183329 4 17458343005701159634 15475509 8 18187362173633333045 15510800 12 18342166757133946806 15519825 34 14332829557100498711 16120349 189 8574710200172682873 16994733 274 12685631353797996511 17909252 39 18343017758044176930 1813 80 16844739749636760913 18393751 57 17410189030422245944 19377110 9 15051718799566875480 19958102 18 17967250888596194154 20105231 36 17822010961283476683 20775438 99 17832973219716210443 21033650 10 17168418273367498309 21307412 95 18335411401328457567 21315764 119 18042120977374366397 21401589 2 9223234048662662685 21585481 104 17023181591878327879 21682296 61 18340206401559696323 22393880 68 18040709239025618200 23379529 103 18336548325550828155 23522609 53 18052012265561949937 23559900 14 18334568066439271293 23569943 247 18412263948300815363 25122255 55 18341897351141776142 270888 7 8070027761706308714 2748736 6 7925635474962017206 2838139 119 14418124123879531516 3004659 81 18114455742678611208 329604 57 18411986836751543598 3472631 163 11891328768306461435 3862424 121 17824840072777947531 4017518 198 15739351907068419714 4258327 124 11891329877283996435 437795 139 18261115128206132494 439807 62 18408605863944332263 44062 13 18337108960443296756 46194498 28 18042401503089711164 465052 167 18058734744336248205 484985 159 18271531905831259729 5104073 3 12031786938223222900 5718773 13 18412259528251342254 57724786 102 8502383213286403288 6034566 193 11818997391868640793 6431902 208 18130222636953887038 6608658 132 15285628881336667327 70251023 43 18410858806013895464 7808743 9 8286187345554533312 7970288 3 18272088292589680566 86090 222 17631471079570773406 > 552.51 17.97 3.86 1.53 8.68 1.4 0.05 21.68 4.98 0.17 0.14 -0.05 -0.26 1.28 > 1185.425 > 308.2 > 2 5 10 $$$$