24881332 -OEChem-04192422283D 58 60 0 0 0 0 0 0 0999 V2000 3.6701 4.9329 0.8328 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.2339 -0.1294 1.1665 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.0119 -0.4900 0.6233 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.8208 1.0604 -1.4450 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5152 -1.7021 -0.4218 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9520 -0.8503 -0.4550 N 0 0 0 0 0 0 0 0 0 0 0 0 -10.5639 1.2341 -0.8506 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2283 -1.0706 -0.1000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2237 -2.0438 0.8044 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3500 -0.7647 -0.0417 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4191 0.0582 0.6810 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9553 -0.4817 0.5249 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8097 -0.2009 0.0944 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8624 -1.2645 -0.2021 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8950 0.6303 0.7769 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4525 -0.9536 0.2848 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8911 -1.6951 -0.2633 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2695 0.3878 0.1881 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6633 -1.6816 0.0484 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0968 -1.6740 0.2102 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6414 0.1622 -1.4341 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4812 -0.8723 0.6962 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6873 -2.5112 -1.0668 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8672 -0.8655 0.8521 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0734 -2.5044 -0.9110 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1138 1.4386 -0.8271 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9261 -2.4244 1.0054 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8687 1.9330 -1.2157 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8713 2.1246 0.1222 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3812 3.1135 -0.6548 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3837 3.3050 0.6830 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1386 3.7994 0.2945 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5764 -1.8332 0.0560 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3645 -0.5265 -1.1122 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4186 -0.1912 1.7490 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1809 1.1255 0.5971 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9329 -0.7304 1.5932 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7435 0.5923 0.4498 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0569 -1.2660 0.1856 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8028 0.0236 -0.9797 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0374 -2.3402 -0.0783 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9033 -1.0411 -1.2753 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9411 0.3900 1.8458 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6534 1.6978 0.7049 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8645 -2.3343 -1.1389 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9262 -0.2728 -2.1419 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5514 0.3820 -2.0061 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9327 -0.2151 1.3560 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2403 -3.1569 -1.8185 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3125 -0.2194 1.6052 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6801 -3.1457 -1.5460 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6653 -3.2070 1.7025 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0188 2.0344 -1.1499 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2671 1.4087 -1.9535 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8471 1.7601 0.4308 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4115 3.4982 -0.9564 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9739 3.8405 1.4208 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.5794 0.4888 -2.1935 H 0 0 0 0 0 0 0 0 0 0 0 0 1 32 1 0 0 0 0 2 16 2 0 0 0 0 3 18 2 0 0 0 0 4 7 1 0 0 0 0 4 58 1 0 0 0 0 5 16 1 0 0 0 0 5 17 1 0 0 0 0 5 45 1 0 0 0 0 6 8 1 0 0 0 0 6 20 1 0 0 0 0 6 21 1 0 0 0 0 7 18 1 0 0 0 0 7 53 1 0 0 0 0 8 9 2 0 0 0 0 9 27 1 0 0 0 0 10 11 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 13 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 14 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 15 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 16 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 15 18 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 17 22 2 0 0 0 0 17 23 1 0 0 0 0 19 20 1 0 0 0 0 19 24 2 0 0 0 0 19 25 1 0 0 0 0 20 27 2 0 0 0 0 21 26 1 0 0 0 0 21 46 1 0 0 0 0 21 47 1 0 0 0 0 22 24 1 0 0 0 0 22 48 1 0 0 0 0 23 25 2 0 0 0 0 23 49 1 0 0 0 0 24 50 1 0 0 0 0 25 51 1 0 0 0 0 26 28 2 0 0 0 0 26 29 1 0 0 0 0 27 52 1 0 0 0 0 28 30 1 0 0 0 0 28 54 1 0 0 0 0 29 31 2 0 0 0 0 29 55 1 0 0 0 0 30 32 2 0 0 0 0 30 56 1 0 0 0 0 31 32 1 0 0 0 0 31 57 1 0 0 0 0 M END > 24881332 > 1.4 > 1 52 127 29 92 126 68 111 39 85 74 105 65 79 134 87 94 30 98 91 81 96 109 18 137 86 90 8 133 83 123 24 131 22 62 132 100 113 95 89 120 61 135 27 99 55 138 108 60 129 110 136 114 25 130 119 70 28 15 139 34 124 47 116 3 33 80 112 69 101 75 54 140 121 63 59 88 41 77 71 42 118 23 58 45 12 67 44 48 115 49 31 72 117 56 5 43 107 13 128 93 97 11 106 66 2 104 78 7 36 102 19 50 37 122 53 17 9 84 26 73 21 82 6 20 35 103 64 76 38 4 10 46 57 40 51 125 32 16 14 > 40 1 -0.19 14 0.06 15 0.06 16 0.57 17 0.12 18 0.57 19 0.05 2 -0.57 20 -0.2 21 0.4 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.14 27 0.08 28 -0.15 29 -0.15 3 -0.57 30 -0.15 31 -0.15 32 0.19 4 -0.44 45 0.37 48 0.15 49 0.15 5 -0.55 50 0.15 51 0.15 52 0.15 53 0.37 54 0.15 55 0.15 56 0.15 57 0.15 58 0.4 6 0.31 7 -0.39 8 -0.42 9 -0.23 > 13 > 9 1 2 acceptor 1 3 acceptor 1 5 donor 1 7 donor 3 10 12 14 hydrophobe 3 11 13 15 hydrophobe 5 6 8 9 20 27 rings 6 17 19 22 23 24 25 rings 6 26 28 29 30 31 32 rings > 32 > 0 > 0 > 0 > 0 > 0 > 1 > 9 > 017BA8B400000001 > 65.322 > 45.671 > 10162869 55 18201718436511164131 10673678 19 18200601418153519434 11135609 127 18271803561927168968 11211813 74 18409166624050079317 11456790 92 18113618950564689218 11966995 178 18341906198473550461 12013929 2 17967817089755806891 12082328 90 10735882747545573059 12522641 24 17821722802082022394 12664476 115 18040151812067655157 12925494 130 18265336294925974418 13617811 41 15913336788073424489 13944108 23 18264214785183337300 14142895 15 18342739663691816559 15145343 6 18409452484625912137 15840311 113 18335423478375015109 16120349 18 18411699890070757327 16758388 162 18187638059792404251 17686467 74 18113621219225214665 20812841 46 18187365423899981970 21033648 29 17313949752884287730 21344244 78 18190725463944636962 21362267 2 18336815469256517685 21792934 111 18260261941041335425 22122407 14 18339657684383641474 335507 130 18130503055632062229 3711267 37 17917722279928123449 4625314 4 18409168831695060827 4760202 170 18410005551490917133 57676310 18 18200600198578623561 58083652 198 18412270532479762617 59520647 33 17913780414088418009 59521099 67 18201720644346290608 60111433 81 17559102406180370832 > 608.76 34.1 4.05 1.12 137.54 4.94 0.16 10.35 2.08 -11.34 -0.35 -0.2 0.07 0.45 > 1279.226 > 342.8 > 2 5 10 $$$$