60166649 -OEChem-05042411043D 54 56 0 1 0 0 0 0 0999 V2000 -2.1069 -3.1345 1.6852 S 0 0 0 0 0 0 0 0 0 0 0 0 1.0500 -2.2738 0.5200 S 0 0 0 0 0 0 0 0 0 0 0 0 6.9711 1.4728 1.5999 F 0 0 0 0 0 0 0 0 0 0 0 0 7.5064 1.2010 -0.4899 F 0 0 0 0 0 0 0 0 0 0 0 0 6.4496 2.9899 0.1321 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.5127 2.1967 0.6772 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5242 5.2400 -0.9434 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5303 4.1619 -0.9116 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6612 -0.7234 -1.5116 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3855 -3.4972 0.0216 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4012 -2.4696 -0.3728 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8685 -4.9660 0.0303 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4313 -1.5627 -1.4114 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4553 -5.4349 -1.3611 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5055 -1.0079 -0.5452 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8331 -1.5353 1.3781 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7653 -0.3405 -0.3253 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5136 -1.4166 -2.4060 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8167 -1.3918 0.3997 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3846 -0.1406 0.1599 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4172 -0.4275 2.1169 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9686 0.9672 0.8985 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3827 -0.4106 0.9236 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3663 0.3744 -1.3614 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9850 0.8237 1.8771 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2019 0.9494 0.1003 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6010 0.2344 1.1364 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5846 1.0195 -1.1486 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4367 -0.0046 -0.8910 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5044 1.6393 0.3283 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6227 3.2358 0.2745 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3561 4.2314 -0.5805 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2295 -3.4848 -0.6762 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0199 -5.0864 0.7144 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6634 -5.6350 0.3848 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1584 -6.4881 -1.3289 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3942 -4.8605 -1.7428 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2841 -5.3387 -2.0697 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2792 -0.7268 -2.0425 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1187 -1.0088 -3.3428 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9850 -2.3741 -2.6452 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1560 -2.2525 -0.1720 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6522 -0.5203 2.8839 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9563 -0.9263 1.7786 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9061 0.4408 -2.3443 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6564 1.6757 2.4659 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0633 0.1731 2.1179 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0457 1.5737 -1.9618 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3697 0.3614 -0.4500 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1085 0.6938 -1.6680 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6551 -0.9605 -1.3789 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2502 3.7467 1.1683 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7910 2.8302 -0.3142 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9782 5.9055 -1.5031 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 16 1 0 0 0 0 2 11 1 0 0 0 0 2 15 1 0 0 0 0 3 30 1 0 0 0 0 4 30 1 0 0 0 0 5 30 1 0 0 0 0 6 22 1 0 0 0 0 6 31 1 0 0 0 0 7 32 1 0 0 0 0 7 54 1 0 0 0 0 8 32 2 0 0 0 0 9 13 1 0 0 0 0 9 15 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 33 1 0 0 0 0 11 13 2 0 0 0 0 12 14 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 18 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 15 17 1 0 0 0 0 16 19 2 0 0 0 0 16 21 1 0 0 0 0 17 23 2 0 0 0 0 17 24 1 0 0 0 0 18 39 1 0 0 0 0 18 40 1 0 0 0 0 18 41 1 0 0 0 0 19 20 1 0 0 0 0 19 42 1 0 0 0 0 20 22 2 0 0 0 0 20 29 1 0 0 0 0 21 25 2 0 0 0 0 21 43 1 0 0 0 0 22 25 1 0 0 0 0 23 27 1 0 0 0 0 23 44 1 0 0 0 0 24 28 2 0 0 0 0 24 45 1 0 0 0 0 25 46 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 26 30 1 0 0 0 0 27 47 1 0 0 0 0 28 48 1 0 0 0 0 29 49 1 0 0 0 0 29 50 1 0 0 0 0 29 51 1 0 0 0 0 31 32 1 0 0 0 0 31 52 1 0 0 0 0 31 53 1 0 0 0 0 M END > 60166649 > 1 > 1 92 86 40 53 6 89 85 73 70 48 75 81 88 56 68 15 32 10 43 20 8 59 71 36 78 74 91 79 46 17 84 49 39 60 61 52 90 57 31 55 58 41 14 4 30 44 28 25 69 37 23 83 65 50 38 93 76 3 67 24 5 34 35 64 42 82 87 66 12 16 7 72 29 63 9 18 19 21 62 2 54 80 47 94 26 45 77 33 51 27 11 22 13 > 38 1 -0.33 10 0.41 11 -0.14 13 0.05 15 0.33 16 0.1 17 0.05 18 0.18 19 -0.15 2 -0.08 20 -0.14 21 -0.15 22 0.08 23 -0.15 24 -0.15 25 -0.15 26 -0.14 27 -0.15 28 -0.15 29 0.14 3 -0.34 30 1.16 31 0.34 32 0.66 4 -0.34 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 5 -0.34 54 0.5 6 -0.36 7 -0.65 8 -0.57 9 -0.57 > 9 > 9 1 14 hydrophobe 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 acceptor 3 7 8 32 anion 5 2 9 11 13 15 rings 6 16 19 20 21 22 25 rings 6 17 23 24 26 27 28 rings > 32 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 039611F900000001 > 71.5023 > 45.734 > 10032420 55 18129078109963460827 10554248 39 14907359567582152060 10675989 125 17688875237659527569 11285246 1 12391503166344790749 12655364 131 17605245502919681690 12988421 55 18130244712616790731 13583140 156 17416417661088439746 13941219 33 14996269345371814250 14068700 675 16446458271124151235 14251764 30 9871452241051236577 14784336 7 16608299931796419876 14950920 106 16806463567855989840 15183329 4 15984836956255831454 15326921 28 18412252931281621016 15484559 13 14103254613076583914 15513586 35 17481432994323435296 16120349 189 18337388249529599829 16988056 13 17328867595468258007 19309040 13 17843119195960134381 20511986 3 17895181260043630754 21033648 29 18269294450580829163 21133410 221 17486187188402971816 21756936 100 18342173405880438694 21792965 68 18339070588842000244 21859007 373 18338243665765897374 23522609 53 17314247699524763812 3418910 222 17472984377610171568 376196 1 18265339395903405427 4112364 45 17971469590511211001 469060 322 18123497083552347235 484985 159 15648162178598443387 4938544 92 18267585887374493034 5171179 24 17829039910336821943 5219985 13 18412264995538533687 57527585 103 12931981803993060087 59521099 67 16605744022834906729 6036956 94 18043262421180147853 9849439 229 18190749622534133529 9981440 41 18335992982522903043 > 621.83 14.84 6.5 1.81 24.99 0.01 0 20.09 1.9 -8.74 -2.03 -0.65 -0.55 1.6 > 1302.485 > 358.6 > 2 5 10 $$$$