59924561 -OEChem-05142405023D 54 54 0 1 0 0 0 0 0999 V2000 -4.8852 2.6521 0.1354 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.7528 3.5903 0.1563 O 0 5 0 0 0 0 0 0 0 0 0 0 -5.7455 2.7928 -1.0509 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6329 2.5658 1.3987 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8691 -0.9090 0.3399 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4651 -0.8989 -0.3048 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4980 -1.9200 0.3027 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7074 0.2328 -0.2769 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1204 -1.8401 -0.3618 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8581 -2.8399 0.2666 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0909 0.3974 0.3604 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2653 -2.7832 -0.3656 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5573 -2.2674 0.1754 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8582 1.5593 -0.2759 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9217 -1.4192 -0.2398 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1642 -3.8694 0.2377 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2541 1.7025 0.3304 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2716 -0.7052 -1.3859 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1748 -0.8806 1.0219 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0312 2.8349 -0.3222 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8745 0.5473 -1.2704 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7776 0.3719 1.1374 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1274 1.0859 -0.0087 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7559 -0.7115 1.4138 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5570 -1.0860 -1.3826 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0302 0.1030 -0.1960 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8817 -2.9371 0.1742 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4027 -1.7379 1.3798 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1583 1.1771 -0.1694 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8244 0.0584 -1.3544 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2606 -0.8180 -0.2578 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2149 -2.0442 -1.4351 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4543 -3.8534 0.1445 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9170 -2.6589 1.3472 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9831 0.5690 1.4379 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6815 -0.5152 0.2308 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1540 -3.0198 -1.4327 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5365 -2.2855 0.6620 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9795 -3.0714 0.6398 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6968 -2.5144 -0.8822 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2981 2.4917 -0.1354 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9440 1.3935 -1.3568 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2801 -3.7543 1.3208 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1639 -3.8455 -0.2105 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7407 -4.8630 0.0544 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8126 0.7674 0.2064 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1744 1.8927 1.4070 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0788 -1.1104 -2.3755 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9082 -1.4185 1.9273 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5153 3.7913 -0.1906 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1575 2.6570 -1.3949 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0254 2.9205 0.1273 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1312 1.0891 -2.1764 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9550 0.7743 2.1308 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 23 1 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 5 13 1 0 0 0 0 5 24 1 0 0 0 0 6 7 1 0 0 0 0 6 25 1 0 0 0 0 6 26 1 0 0 0 0 7 9 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 8 11 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 10 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 12 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 14 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 15 1 0 0 0 0 12 16 1 0 0 0 0 12 37 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 17 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 15 18 2 0 0 0 0 15 19 1 0 0 0 0 16 43 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 17 20 1 0 0 0 0 17 46 1 0 0 0 0 17 47 1 0 0 0 0 18 21 1 0 0 0 0 18 48 1 0 0 0 0 19 22 2 0 0 0 0 19 49 1 0 0 0 0 20 50 1 0 0 0 0 20 51 1 0 0 0 0 20 52 1 0 0 0 0 21 23 2 0 0 0 0 21 53 1 0 0 0 0 22 23 1 0 0 0 0 22 54 1 0 0 0 0 M CHG 1 2 -1 M END > 59924561 > 1.4 > 1 68 18 2 81 84 70 61 82 66 54 73 49 77 26 55 86 31 78 38 21 23 8 60 39 36 45 62 32 50 43 52 14 69 13 53 42 75 47 65 64 6 9 76 22 85 83 29 12 7 15 4 35 28 56 30 63 24 19 59 79 46 74 37 44 33 58 80 71 51 27 3 16 72 10 11 41 57 48 5 40 17 34 25 20 67 > 15 1 1.46 12 0.14 15 -0.14 18 -0.15 19 -0.15 2 -0.82 21 -0.15 22 -0.15 23 -0.01 3 -0.82 4 -0.82 48 0.15 49 0.15 53 0.15 54 0.15 > 11 > 8 1 13 hydrophobe 1 16 hydrophobe 1 2 acceptor 1 20 hydrophobe 1 3 acceptor 1 4 acceptor 4 1 2 3 4 anion 6 15 18 19 21 22 23 rings > 23 > 1 > 1 > 0 > 0 > 0 > 1 > 1 > 0392605100000001 > 30.7451 > 40.665 > 10411042 1 17834676376793584359 11477941 20 17985535887082684599 12107183 9 18118955898281151330 12895837 130 18272086097829425645 13073987 5 18334013921685966482 13167372 99 18335699486491327834 13782708 43 7925915872856354846 14118638 360 18335977675233592362 14251764 75 18054798278166479217 14598715 104 17987787649169994688 14950920 106 13334746712386247303 15513586 35 17025458839104216548 15519825 34 16371308717492019329 155225 5 18340769256591749472 155225 6 18124599682818529417 15685185 35 18409442584215078861 16126227 98 18341618092584422801 18927931 339 9943536240352901962 21401589 2 18335708183362558155 23522609 53 17127043505751166617 270888 7 18338796706781490245 2748736 6 18338507547966089712 283562 15 18262232343816677347 2838139 119 18193835938587717911 328310 18 17775291572759970314 5104073 3 17967529069607568706 5718773 13 9007055760532700020 57724786 102 18192990413740257019 6327066 14 18337949000633384111 6328613 192 18410571795567417296 636775 72 18194399116818412920 6712543 237 15068628137008457209 7288768 16 18113905914383516555 7808743 9 18410853239894177955 > 459.57 21.92 4.66 1.03 53.6 0.66 -0.04 24.92 0.16 -5.15 0.24 -1.34 0.24 -0.67 > 893.953 > 278.9 > 2 5 10 $$$$