6438576 -OEChem-04252413293D 54 54 0 1 0 0 0 0 0999 V2000 5.9667 -2.8092 0.9858 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2727 3.6703 -0.5201 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6694 2.5694 -2.4665 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8494 2.7160 2.0355 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9054 -1.4136 0.6650 C 0 0 2 0 0 0 0 0 0 0 0 0 4.8442 -2.3723 0.2087 C 0 0 2 0 0 0 0 0 0 0 0 0 6.9657 -0.9492 -0.2596 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5429 0.2294 -1.1496 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4884 -2.2475 0.7754 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1109 1.4569 -0.3458 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5361 -1.4067 0.3399 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6745 2.5925 -1.2436 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7192 -0.2337 -0.2278 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8237 1.1279 0.4729 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8132 -0.4593 -1.2779 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2194 -1.3288 0.9343 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6978 1.4112 1.4809 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.7792 -1.8119 -1.9937 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3257 1.3193 0.8747 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8440 -1.9584 -3.0693 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2052 -0.5263 0.5731 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3778 0.4774 1.3138 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1126 -0.4483 1.1677 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0589 0.3951 0.7262 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7136 -0.7355 1.4856 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8465 -2.6712 -0.8346 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8434 -0.6564 0.3293 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2936 -1.7688 -0.9116 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7173 -0.0885 -1.7992 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3777 0.4946 -1.8099 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2699 -2.9090 1.6110 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2603 1.2123 0.2987 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9432 1.8077 0.2736 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7457 -0.7442 -0.4958 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7476 -0.3285 -0.7260 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7710 -1.0297 0.5247 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8375 1.9260 -0.2816 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7888 1.2044 0.9902 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7430 0.3373 -2.0297 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7925 -0.3433 -0.7964 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0482 -2.0069 1.7704 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7991 0.7008 2.3107 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9031 -2.6136 -1.2561 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7931 -1.9522 -2.4521 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1140 1.9871 0.0421 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8465 -1.8577 -2.6417 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7725 -2.9418 -3.5441 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7230 -1.1955 -3.8448 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3767 0.1517 -0.2631 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9857 4.4106 -1.0962 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1578 2.8350 2.7091 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5936 -0.1846 2.1486 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3135 -1.1135 2.0039 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8502 1.0575 -0.1111 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 6 1 0 0 0 0 2 12 1 0 0 0 0 2 50 1 0 0 0 0 3 12 2 0 0 0 0 4 17 1 0 0 0 0 4 51 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 25 1 0 0 0 0 6 9 1 0 0 0 0 6 26 1 0 0 0 0 7 8 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 8 10 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 11 2 0 0 0 0 9 31 1 0 0 0 0 10 12 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 16 1 0 0 0 0 11 34 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 17 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 15 18 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 16 21 2 0 0 0 0 16 41 1 0 0 0 0 17 19 1 0 0 0 0 17 42 1 0 0 0 0 18 20 1 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 19 22 2 0 0 0 0 19 45 1 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 21 23 1 0 0 0 0 21 49 1 0 0 0 0 22 24 1 0 0 0 0 22 52 1 0 0 0 0 23 24 2 0 0 0 0 23 53 1 0 0 0 0 24 54 1 0 0 0 0 M END > 6438576 > 1.2 > 1 39 11 26 22 24 31 38 18 7 16 30 9 35 15 27 34 20 13 23 37 40 19 25 36 2 33 17 32 28 10 12 3 5 41 6 4 29 21 14 8 > 30 1 -0.3 10 0.06 11 -0.15 12 0.66 16 -0.15 17 0.42 19 -0.29 2 -0.65 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.1 26 0.1 3 -0.57 31 0.15 34 0.15 4 -0.68 41 0.15 45 0.15 49 0.15 5 -0.05 50 0.5 51 0.4 52 0.15 53 0.15 54 0.15 6 0.09 7 0.09 9 -0.19 > 13.6 > 8 1 1 acceptor 1 2 acceptor 1 20 hydrophobe 1 3 acceptor 1 4 acceptor 1 4 donor 3 2 3 12 anion 4 13 14 15 18 hydrophobe > 24 > 3 > 0 > 4 > 0 > 0 > 1 > 1 > 00623EB000000001 > 18.7223 > 40.655 > 10049733 162 18059008514279657551 10162869 55 18335695049321171426 10638233 991 18410017610946343920 11101153 10 18262243226846528241 11761917 116 17774709979124306855 11828532 37 16487254374962629898 12925494 130 18116444807302014792 13878862 14 17967253105220818302 14344974 204 15050581969021136453 14344974 52 17418368109412406834 14429380 56 18186236238717710910 14598715 104 15502372327460703255 15419008 91 15791737416296530271 16120349 18 18260835873294912609 18335252 114 18334584512918327030 20554085 129 15213017154597094056 21150785 3 18412260614967693723 21781051 124 16271927155291151631 23522609 53 18129122055636921721 397830 11 17459776841297865280 44555599 121 18266190447751713184 445580 167 18410291419764834835 5470011 282 18334569149625455615 57634706 306 17531247309249033658 68570916 9 18341054029944334515 > 470.43 30.84 3.43 2.15 28.47 1.61 1.48 -2.67 17.47 -4.18 0.73 3.52 0.15 -9.84 > 906.103 > 285 > 2 5 10 $$$$