58734679 -OEChem-03192406453D 39 40 0 0 0 0 0 0 0999 V2000 2.6124 0.9638 -0.0007 S 0 0 0 0 0 0 0 0 0 0 0 0 2.4252 2.4186 -0.0022 O 0 5 0 0 0 0 0 0 0 0 0 0 3.2201 0.4384 1.2271 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1761 0.4073 -1.2350 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7865 -1.0383 0.0017 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6087 -0.7379 0.0018 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9484 -1.9791 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9591 -1.3857 0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9608 0.3460 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4521 0.6577 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1481 1.2077 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4958 -1.5792 0.0023 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9883 -2.8621 1.2601 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9861 -2.8605 -1.2609 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1982 -2.2333 1.2633 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1986 -2.2346 -1.2578 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5610 1.5195 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0087 2.6034 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3867 2.9037 -0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1044 3.4447 -0.0015 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9236 -1.5041 0.0033 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7764 -0.6671 0.0019 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6285 -2.6575 0.0027 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1289 -3.5385 1.3183 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9941 -2.2472 2.1670 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8930 -3.4802 1.2690 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1269 -3.5372 -1.3182 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8911 -3.4781 -1.2722 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9900 -2.2448 -2.1673 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0539 -1.6332 2.1687 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2237 -2.6190 1.2777 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5236 -3.0942 1.3195 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2241 -2.6204 -1.2715 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0546 -1.6355 -2.1639 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5240 -3.0956 -1.3134 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5921 1.1900 0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8353 3.2761 -0.0009 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2520 3.5604 -0.0011 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9794 4.5246 -0.0022 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 9 1 0 0 0 0 5 7 1 0 0 0 0 5 9 2 0 0 0 0 5 12 1 0 0 0 0 6 8 1 0 0 0 0 6 10 1 0 0 0 0 6 12 2 0 0 0 0 7 13 1 0 0 0 0 7 14 1 0 0 0 0 7 21 1 0 0 0 0 8 15 1 0 0 0 0 8 16 1 0 0 0 0 8 22 1 0 0 0 0 9 11 1 0 0 0 0 10 11 1 0 0 0 0 10 17 2 0 0 0 0 11 18 2 0 0 0 0 12 23 1 0 0 0 0 13 24 1 0 0 0 0 13 25 1 0 0 0 0 13 26 1 0 0 0 0 14 27 1 0 0 0 0 14 28 1 0 0 0 0 14 29 1 0 0 0 0 15 30 1 0 0 0 0 15 31 1 0 0 0 0 15 32 1 0 0 0 0 16 33 1 0 0 0 0 16 34 1 0 0 0 0 16 35 1 0 0 0 0 17 19 1 0 0 0 0 17 36 1 0 0 0 0 18 20 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 M CHG 1 2 -1 M END > 58734679 > 0.6 > 1 > 19 1 1.46 12 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.82 20 -0.15 23 0.15 3 -0.82 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.82 5 -0.14 6 -0.14 7 0.14 8 0.14 9 -0.01 > 3 > 8 1 2 acceptor 1 3 acceptor 1 4 acceptor 3 7 13 14 hydrophobe 3 8 15 16 hydrophobe 4 1 2 3 4 anion 6 10 11 17 18 19 20 rings 6 5 6 9 10 11 12 rings > 20 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0380385700000001 > 89.0345 > 40.69 > 104564 63 18410579512901163045 10967382 1 18410855434690972709 1100329 8 17976256842167526843 11680986 33 18268989778596171754 116883 192 18270391677655191143 12553582 1 18266462181874217683 13140716 1 18266177236458326779 14178342 30 18337942416369813880 14223421 5 18412545388030524306 14790565 3 17905065972878954993 16945 1 18266459991198095687 193761 8 18338517426237629761 19591789 44 17977673330808145137 20028762 73 17263860572336091759 20510252 161 18270122447424805320 20511035 2 18127395762114022638 20645476 183 17248115136476516679 20645477 70 17834105730326775487 20739085 24 17829633973470776137 20905425 154 18341615888886365750 21421861 104 18260546701926672963 21501502 16 18337670806579339486 21524375 3 17616532857366514717 23184049 29 18265328417586818042 2334 1 18410293601318246099 23388829 49 18268425922510113517 23402539 116 18055344992926873260 23419403 2 16463246473269795104 23558518 356 18264201414136968555 23559900 14 17550388441565033078 238 59 17186394438167295759 2748010 2 18340208496754358367 3060560 45 17908130324353431775 34934 24 18411978092155820311 352729 6 17979636736953998277 484985 159 15513280418800039002 589210 1 18338516326704838034 70251023 43 18341616984198861663 7364860 26 18055909901538355584 74978 22 18121220874531442142 7832392 63 18194401087353294098 81228 2 18408323255285997073 9709674 26 18198055889536513638 > 397.83 5.15 4.38 1.05 0.51 0.68 0 -1.27 0.01 -1.46 0 0.28 -0.75 0.01 > 842.871 > 225.5 > 2 5 10 $$$$