58844056 -OEChem-05052422313D 42 43 0 0 0 0 0 0 0999 V2000 -2.7068 0.8215 -0.0013 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.4774 -0.2065 0.7097 O 0 5 0 0 0 0 0 0 0 0 0 0 -2.6266 2.1045 0.7103 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0194 0.9513 -1.4300 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0229 1.0470 0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8706 -1.1956 0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0714 0.1816 0.0019 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2250 2.5274 0.0016 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3342 0.5441 0.0014 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0184 -2.1528 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5383 -0.8563 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4251 -1.7126 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8496 -1.3592 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3323 3.2087 1.2614 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3306 3.2072 -1.2598 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4474 1.4004 0.0015 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0444 -3.0370 1.2599 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0452 -3.0345 -1.2612 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9439 -0.4938 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7432 0.8833 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1379 -2.8287 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2116 2.9110 -0.1599 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0153 -1.7852 -0.1481 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5619 -2.7907 -0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3146 2.9018 1.6167 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3458 3.0030 2.0996 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3527 4.2975 1.1373 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4077 3.2087 -1.4092 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0321 4.2641 -1.2801 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1026 2.7425 -2.1555 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4201 2.4783 0.0270 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0884 -2.4217 2.1653 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9272 -3.6862 1.2559 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1640 -3.6842 1.3312 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9308 -3.6811 -1.2718 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0672 -2.4197 -2.1688 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1683 -3.6880 -1.3240 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9616 -0.8754 0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5969 1.5551 0.0064 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7230 -3.3017 0.8973 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7215 -3.3038 -0.8934 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2141 -3.0355 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 2 0 0 0 0 1 7 1 0 0 0 0 5 7 2 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 6 7 1 0 0 0 0 6 10 1 0 0 0 0 6 12 2 0 0 0 0 8 14 1 0 0 0 0 8 15 1 0 0 0 0 8 22 1 0 0 0 0 9 11 1 0 0 0 0 9 16 2 0 0 0 0 10 17 1 0 0 0 0 10 18 1 0 0 0 0 10 23 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 12 24 1 0 0 0 0 13 19 1 0 0 0 0 13 21 1 0 0 0 0 14 25 1 0 0 0 0 14 26 1 0 0 0 0 14 27 1 0 0 0 0 15 28 1 0 0 0 0 15 29 1 0 0 0 0 15 30 1 0 0 0 0 16 20 1 0 0 0 0 16 31 1 0 0 0 0 17 32 1 0 0 0 0 17 33 1 0 0 0 0 17 34 1 0 0 0 0 18 35 1 0 0 0 0 18 36 1 0 0 0 0 18 37 1 0 0 0 0 19 20 2 0 0 0 0 19 38 1 0 0 0 0 20 39 1 0 0 0 0 21 40 1 0 0 0 0 21 41 1 0 0 0 0 21 42 1 0 0 0 0 M CHG 1 2 -1 M END > 58844056 > 0.6 > 1 > 19 1 1.46 10 0.14 12 -0.15 13 -0.14 16 -0.15 19 -0.15 2 -0.82 20 -0.15 21 0.14 24 0.15 3 -0.82 31 0.15 38 0.15 39 0.15 4 -0.82 5 -0.14 6 -0.14 7 -0.01 8 0.14 > 3 > 8 1 2 acceptor 1 3 acceptor 1 4 acceptor 3 10 17 18 hydrophobe 3 8 14 15 hydrophobe 4 1 2 3 4 anion 6 5 6 7 9 11 12 rings 6 9 11 13 16 19 20 rings > 21 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0381E39800000001 > 108.8934 > 40.69 > 10616163 171 18411986888075107118 10967382 1 18410856538412976898 11578080 2 17058074769759221395 11680986 33 18195519518322721001 12553582 1 18411417280938006310 13027679 85 18412829122329208033 13132413 78 18338523052877143252 13140716 1 18410573981289429674 13583140 156 16877940503647890584 14178342 30 18268138932732228104 14223421 5 18048032166586051587 14790565 3 18195822760146825616 15042514 8 18337393738450519538 15442244 35 18267021653041324834 16752209 62 17903060149804053646 16945 1 18342735208834764936 19591789 44 17690005531227645106 20510252 161 18125999356714230104 20739085 24 17905078900545672729 20905425 154 17765727097145791508 21267235 1 18410586075716959210 21501502 16 18050292766946020821 23184049 59 18339654325798421257 2334 1 18338516464471163910 23388829 49 18053098720467156942 23402539 116 18198893734539623598 23419403 2 16754020208842592961 23557571 272 18341907294233705206 23559900 14 18122896787992583953 238 59 16321705607245798943 2748010 2 18340205288566814486 335352 9 18050569538864886446 34934 24 18409722967768526602 350125 39 17905051696069565801 352729 6 18123472670055395842 589210 1 18195527227767723345 7364860 26 17909268331735930848 7471813 234 17697864114287813159 7832392 63 18412265059968525618 81228 2 18337954485206491658 8809292 202 18336268946782181338 9709674 26 18270964540467062446 > 418.41 5.58 4.24 1.03 1.85 0.32 -0.08 -2.06 0.02 -0.73 0.07 -0.6 0.17 0.03 > 888.493 > 237.3 > 2 5 10 $$$$