70484900 -OEChem-04242422093D 61 61 0 1 0 0 0 0 0999 V2000 -5.6733 1.4882 -1.7240 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3054 0.1350 -0.0148 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2279 1.9449 -0.4548 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8330 2.4119 -0.8831 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3502 0.4626 -0.0854 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7367 2.2929 0.1797 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9031 -0.4805 -1.2048 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3585 2.8255 -0.2225 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0979 -1.9638 -0.8645 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3196 2.7273 0.8964 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2735 -2.4844 0.3182 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0367 3.2660 0.4400 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7103 -1.1434 0.1224 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7910 -2.3934 0.0897 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2385 -1.2832 0.3173 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0826 3.1427 1.5366 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0584 -0.0684 -0.9413 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5150 -1.5429 0.6824 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9679 -1.6813 0.8752 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3619 -2.4967 -0.2394 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4279 -1.6770 -0.7474 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6723 -1.0193 1.5645 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0513 -1.8069 -0.5649 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2956 -1.1493 1.7470 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4600 0.4934 -0.8227 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9279 2.1605 -1.2719 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5586 2.5463 0.4009 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 1.8835 -1.7906 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9126 3.4685 -1.1705 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7664 0.2761 0.8221 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3965 0.2532 0.1688 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6274 1.2410 0.4641 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0683 2.8238 1.0811 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8516 -0.3077 -1.4565 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4819 -0.2567 -2.1095 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4580 3.8730 -0.5325 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0050 2.2677 -1.0985 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8561 -2.5560 -1.7567 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1598 -2.1444 -0.6557 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6662 3.2933 1.7694 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2177 1.6838 1.2097 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5232 -3.5412 0.4754 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5661 -1.9661 1.2384 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9412 4.3184 0.1486 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3782 2.7137 -0.4432 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1589 -0.8293 1.0749 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4172 -2.9625 -0.7561 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2266 2.0977 1.8271 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7876 3.7092 2.4255 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0441 3.5326 1.1882 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3760 0.7843 -0.8276 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9360 -0.4723 -1.9531 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3807 -1.1485 1.7290 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0224 -2.8671 -1.2128 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1174 -3.2571 0.5109 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4522 -2.4086 -0.2802 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8481 -1.8802 -1.7286 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2888 -0.7106 2.4045 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5436 -2.0951 -1.4265 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1287 -0.9394 2.7259 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5757 1.8649 -1.6453 H 0 0 0 0 0 0 0 0 0 0 0 0 1 25 1 0 0 0 0 1 61 1 0 0 0 0 2 25 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 26 1 0 0 0 0 3 27 1 0 0 0 0 4 6 1 0 0 0 0 4 28 1 0 0 0 0 4 29 1 0 0 0 0 5 7 1 0 0 0 0 5 30 1 0 0 0 0 5 31 1 0 0 0 0 6 8 1 0 0 0 0 6 32 1 0 0 0 0 6 33 1 0 0 0 0 7 9 1 0 0 0 0 7 34 1 0 0 0 0 7 35 1 0 0 0 0 8 10 1 0 0 0 0 8 36 1 0 0 0 0 8 37 1 0 0 0 0 9 11 1 0 0 0 0 9 38 1 0 0 0 0 9 39 1 0 0 0 0 10 12 1 0 0 0 0 10 40 1 0 0 0 0 10 41 1 0 0 0 0 11 14 1 0 0 0 0 11 42 1 0 0 0 0 11 43 1 0 0 0 0 12 16 1 0 0 0 0 12 44 1 0 0 0 0 12 45 1 0 0 0 0 13 15 1 0 0 0 0 13 17 1 0 0 0 0 13 20 1 0 0 0 0 13 46 1 0 0 0 0 14 19 2 3 0 0 0 14 47 1 0 0 0 0 15 21 2 0 0 0 0 15 22 1 0 0 0 0 16 48 1 0 0 0 0 16 49 1 0 0 0 0 16 50 1 0 0 0 0 17 25 1 0 0 0 0 17 51 1 0 0 0 0 17 52 1 0 0 0 0 18 19 1 0 0 0 0 18 23 2 0 0 0 0 18 24 1 0 0 0 0 19 53 1 0 0 0 0 20 54 1 0 0 0 0 20 55 1 0 0 0 0 20 56 1 0 0 0 0 21 23 1 0 0 0 0 21 57 1 0 0 0 0 22 24 2 0 0 0 0 22 58 1 0 0 0 0 23 59 1 0 0 0 0 24 60 1 0 0 0 0 M END > 70484900 > 1.4 > 1 73 105 27 76 44 47 96 10 81 51 84 68 33 101 88 50 11 85 111 109 72 102 75 40 103 61 69 9 2 16 54 38 59 95 86 92 110 29 104 12 99 65 62 67 21 108 31 107 52 58 98 106 94 78 70 14 56 91 30 63 90 18 5 77 97 22 80 66 28 41 26 20 43 49 112 93 8 45 71 57 3 48 42 39 36 46 37 32 23 83 79 34 25 15 74 4 24 55 6 17 35 64 89 100 7 87 19 13 53 60 82 > 21 1 -0.65 11 0.14 13 0.14 14 -0.29 15 -0.14 17 0.06 18 0.03 19 -0.18 2 -0.57 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.66 47 0.15 53 0.15 57 0.15 58 0.15 59 0.15 60 0.15 61 0.5 > 14 > 6 1 1 acceptor 1 16 hydrophobe 1 2 acceptor 1 20 hydrophobe 3 1 2 25 anion 6 15 18 21 22 23 24 rings > 25 > 0 > 1 > 0 > 1 > 0 > 1 > 1 > 043383A400000001 > 30.1406 > 30.505 > 10675989 125 18337112384139354244 10816530 90 18189039911912263181 11513181 2 18129399115724491734 12788726 201 18194394490347182411 14464042 87 18342459214210034640 14681490 219 18411417332245719725 14931854 50 18336846242595875828 15183329 4 18341899614209778341 15351339 4 18336819827766842001 17093844 170 18266456684907078576 19930381 70 17762629782012927146 21279426 13 18407759235400396677 21298829 104 18342742948745881000 22289505 5 18409446995024697910 23352939 185 18202284684329296387 23559900 14 18343291561761202603 3014063 31 18411139143293302948 3459 83 18343026570879127001 5265222 85 17686346773074364628 > 502.75 13.12 4.36 1.35 3.69 2.9 -0.19 -0.43 5.95 -1.88 -0.67 0.71 0.16 -0.24 > 983.684 > 301.5 > 2 5 10 $$$$