6438629 -OEChem-05092401003D 51 51 0 1 0 0 0 0 0999 V2000 -5.0553 -2.7301 -0.6226 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1870 -1.5042 -1.1263 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2616 0.1183 0.4708 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6335 1.0551 -0.4950 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8554 0.2106 -0.9472 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2854 -0.7909 0.1129 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5456 0.1755 0.1647 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1451 -1.7562 0.4190 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.7836 -1.1008 0.5615 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1069 2.1289 0.5117 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1158 1.7703 -1.7674 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2498 0.8118 0.3325 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7720 -2.0250 1.2048 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0859 0.1741 0.1270 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2527 0.7461 0.2753 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3470 2.1936 0.7009 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3980 0.0639 0.0570 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7668 0.5338 0.1747 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8261 -0.2560 -0.0741 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2429 0.1160 0.0190 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5587 1.5363 0.4122 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1624 -0.8257 -0.2733 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6311 -0.6455 -0.2381 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6143 -0.3352 -1.8699 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7024 0.8636 -1.1939 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5909 -0.2663 1.0252 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1587 -1.3445 -0.2521 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4116 -2.2877 1.3406 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9571 2.6947 0.1132 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4198 1.6855 1.4633 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3185 2.8563 0.7344 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9242 2.3172 -2.2671 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3309 2.4999 -1.5391 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7046 1.0521 -2.4864 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2659 1.8442 0.6656 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2687 -2.7047 1.9076 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0292 -1.5008 1.8114 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2769 -2.6449 0.4511 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4684 -3.4426 -0.3171 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0780 -0.8427 -0.2575 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1168 2.3240 1.6860 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3466 2.6178 0.7810 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1866 2.8293 -0.0162 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3044 -0.9790 -0.2489 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9432 1.5545 0.4827 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6339 -1.2854 -0.3776 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2479 1.7263 1.4453 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6181 1.7874 0.3393 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0429 2.2439 -0.2469 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8404 -1.8183 -0.5852 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1655 -1.4354 -1.1402 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 39 1 0 0 0 0 2 23 1 0 0 0 0 2 51 1 0 0 0 0 3 23 2 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 4 10 1 0 0 0 0 4 11 1 0 0 0 0 5 6 1 0 0 0 0 5 24 1 0 0 0 0 5 25 1 0 0 0 0 6 8 1 0 0 0 0 6 26 1 0 0 0 0 6 27 1 0 0 0 0 7 9 2 0 0 0 0 7 12 1 0 0 0 0 8 9 1 0 0 0 0 8 28 1 0 0 0 0 9 13 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 14 2 0 0 0 0 12 35 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 15 1 0 0 0 0 14 40 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 17 18 1 0 0 0 0 17 44 1 0 0 0 0 18 19 2 0 0 0 0 18 45 1 0 0 0 0 19 20 1 0 0 0 0 19 46 1 0 0 0 0 20 21 1 0 0 0 0 20 22 2 0 0 0 0 21 47 1 0 0 0 0 21 48 1 0 0 0 0 21 49 1 0 0 0 0 22 23 1 0 0 0 0 22 50 1 0 0 0 0 M END > 6438629 > 0.8 > 2 36 47 38 27 22 18 46 5 21 3 16 4 50 32 24 49 41 33 14 48 11 7 30 6 25 35 13 26 1 19 10 9 28 42 12 44 23 20 34 15 29 8 39 17 43 37 31 40 45 > 27 1 -0.68 12 -0.15 13 0.14 14 -0.15 15 -0.14 16 0.14 17 -0.15 18 -0.15 19 -0.15 2 -0.65 20 -0.14 21 0.14 22 -0.14 23 0.71 3 -0.57 35 0.15 39 0.4 4 0.14 40 0.15 44 0.15 45 0.15 46 0.15 50 0.15 51 0.5 7 -0.14 8 0.42 9 -0.28 > 5.8 > 9 1 1 acceptor 1 1 donor 1 16 hydrophobe 1 2 acceptor 1 21 hydrophobe 1 3 acceptor 3 2 3 23 anion 3 4 10 11 hydrophobe 6 4 5 6 7 8 9 rings > 23 > 0 > 1 > 4 > 0 > 0 > 1 > 1 > 00623EE500000002 > 62.0163 > 45.727 > 10 15 10015862077079353100 10165383 225 18262516971836959445 11135926 11 18339079289643790823 11315181 36 18413672422183507041 11524674 6 17561362898200357919 11719270 70 18343300345744672198 12091667 2 17167865248824645281 12166972 35 18187087273866885868 12516196 113 18343581854468866888 13288520 33 18410293627494036937 13668630 136 18413673500547274414 13885169 127 18411419484298368760 14251752 14 18113897148280866290 14933364 13 18408886243994454596 15119646 104 16950552248126671546 15183329 4 16081084883714393688 15419008 91 18338779170979517368 15510794 2 18342740698974237038 15716309 27 16773796995895634024 17093844 174 18410291402368908905 17844677 252 18412269457999615360 18006028 8 18131632283722087544 18681886 176 18334853957069058744 19489759 90 18260266352326072281 21150785 3 15719395048815359138 21267235 1 18260552260152118387 21360443 120 17095240302307624610 21623969 137 17703795812474700662 21709351 56 18113615707215689885 21756936 100 16081371809332274065 220451 1 17894911793900981056 22224240 67 15985100817455779278 23035841 295 18334014986589039584 23081809 10 16588297268487923936 23198884 109 16877943841000671953 23559900 14 18267014132796319377 3004659 81 18186801392279472896 335352 9 18335132086930942493 4073 2 18041284361174715858 559249 180 18335420166712753331 59755656 215 18335422327556355686 59755656 520 14923950045733216169 > 455.72 23.14 2.17 1 43.97 0.3 0.22 6.43 4.1 -3.06 -0.09 -0.66 -0.11 1.48 > 920.14 > 266.2 > 2 5 10 $$$$