58291243 -OEChem-04232407453D 39 41 0 1 0 0 0 0 0999 V2000 1.1135 -1.2656 -1.4671 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.7196 0.6502 0.8881 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9386 1.3591 -1.3296 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9712 -0.8573 1.0756 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2894 2.9305 0.4136 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5064 3.7522 -0.6202 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5508 3.6666 0.8550 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6973 1.5785 -0.1493 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1308 -1.5514 0.0371 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7675 3.0531 -1.0779 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0860 -0.6289 0.4638 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2733 -1.2111 0.0218 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5554 -0.7731 -0.6601 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2824 -0.6028 0.7006 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5262 -2.8222 -0.3806 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4366 -0.9772 0.4729 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8768 -3.1705 -0.3714 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8322 -2.2480 0.0553 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8359 -0.5532 -1.1926 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3298 -0.1981 1.5562 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8546 -0.1534 -0.3241 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6070 0.0225 1.0328 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6394 2.7645 1.2820 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2380 4.7216 -0.1831 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1302 3.9603 -1.4983 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2285 3.8373 0.0111 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3019 4.6374 1.2957 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1000 3.0862 1.6045 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3400 3.7149 -1.7360 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4029 2.7960 -0.2242 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5554 2.1384 -1.6378 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8009 -3.5641 -0.7065 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1860 -0.2637 0.8049 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1848 -4.1609 -0.6938 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8837 -2.5194 0.0631 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0364 -0.6883 -2.2511 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1474 -0.0574 2.6178 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8530 0.0222 -0.7160 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4117 0.3340 1.6931 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 2 8 1 0 0 0 0 2 11 1 0 0 0 0 3 8 2 0 0 0 0 4 12 2 0 0 0 0 4 14 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 5 23 1 0 0 0 0 6 10 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 9 15 2 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 16 2 0 0 0 0 13 14 1 0 0 0 0 13 19 2 0 0 0 0 14 20 2 0 0 0 0 15 17 1 0 0 0 0 15 32 1 0 0 0 0 16 18 1 0 0 0 0 16 33 1 0 0 0 0 17 18 2 0 0 0 0 17 34 1 0 0 0 0 18 35 1 0 0 0 0 19 21 1 0 0 0 0 19 36 1 0 0 0 0 20 22 1 0 0 0 0 20 37 1 0 0 0 0 21 22 2 0 0 0 0 21 38 1 0 0 0 0 22 39 1 0 0 0 0 M END > 58291243 > 0.8 > 1 94 20 70 95 88 102 80 110 93 33 101 51 65 44 60 53 58 46 115 15 107 63 30 22 59 76 41 114 74 42 98 54 45 91 83 77 96 67 50 111 112 105 84 56 62 32 19 73 90 106 87 2 71 38 27 103 64 61 57 25 86 35 79 81 66 23 31 4 68 104 16 116 17 39 9 47 28 100 52 24 36 11 49 21 29 89 55 97 26 113 82 43 34 69 18 92 78 85 99 10 13 109 72 40 37 8 6 12 14 3 48 7 5 75 108 > 27 1 -0.08 11 0.08 12 0.33 13 0.04 14 0.23 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.23 20 -0.15 21 -0.15 22 -0.15 3 -0.57 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.57 5 0.06 8 0.66 9 0.05 > 5 > 7 1 10 hydrophobe 1 3 acceptor 1 4 acceptor 1 7 hydrophobe 5 1 4 12 13 14 rings 6 13 14 19 20 21 22 rings 6 9 11 15 16 17 18 rings > 22 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 0379742B00000001 > 52.6602 > 35.593 > 10006869 2 18121216485971690795 10165383 225 17477519432786460868 10369192 42 16914809508994410184 10498660 4 18408882902050689684 10871710 139 18261971698982004276 10989021 7 18193276518865253231 1100329 8 18337115656961741585 11578080 2 17101118459358308127 11595378 159 18191562286312467898 11833330 49 18410572924458208931 12107183 9 17831572081979733410 12173636 292 18196372507407059221 12236239 1 17676764365860383218 12403259 226 18272650151921959066 12553582 1 18336550516079523411 12788726 201 18334298694775008706 13140716 1 18265621072632373883 13149001 5 17902472113368825797 133893 2 17685786013880330523 13583140 156 17914865744224026218 138480 1 15888561118744661941 13965767 371 17465385209799105732 14081887 123 18411692171587154666 14142880 1 18338517422364954633 14910302 57 18130801022983009590 14955137 171 18194143991086190435 15961568 22 18194959880380376896 17357779 13 18201139044900356679 17492 54 17970045787451584117 1813 80 18269279143507472075 200 152 16805594919110211883 20510252 161 18412545379446040083 20600515 1 18057618752908765031 20905425 154 18050577531735987221 21033650 10 18193024585438508782 21304303 282 17615358685905709421 21524375 3 17759245094053411619 22182937 141 18200597969073455968 23366157 5 17539968798873906767 23402539 116 18341044207016972983 23419403 2 17828453067595591989 23557571 272 18342463633789300702 23559900 14 18273222984706216806 238 59 16821634255765945725 23845131 108 17763757490354644601 25147074 1 17625272188587274843 3187 122 18265873908656495584 3524813 1 17988920085273061490 469060 322 18335154084735302081 6442390 28 17982182119267952825 6913067 236 17917131901554303206 7364860 26 17691692598850405127 7399639 24 18059564858751932394 7808743 9 18265625282032938316 81228 2 18410586071522134555 90316 7 18409727374320608979 9925002 15 17268898487558857598 > 439.88 7.35 4.43 1.28 6.85 4.53 -0.05 -3.15 1.11 -5.29 -0.67 0.86 0.16 -0.3 > 939.99 > 245.5 > 2 5 10 $$$$