24855274 -OEChem-05082405553D 67 69 0 1 0 0 0 0 0999 V2000 -5.1461 0.1633 -0.8971 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.8355 1.3122 1.4456 S 0 0 0 0 0 0 0 0 0 0 0 0 2.2861 2.6194 2.9358 S 0 0 0 0 0 0 0 0 0 0 0 0 5.7823 0.2526 0.4958 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0419 1.3097 -0.8997 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8057 -0.4676 -2.1633 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9420 0.1602 -1.7182 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7628 -1.0340 0.1843 N 0 0 1 0 0 0 0 0 0 0 0 0 2.6797 1.1908 -0.5026 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0271 1.2582 0.3509 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2172 2.1568 1.6188 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7556 2.2146 2.3799 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.2056 -1.3720 0.0884 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0491 1.1334 -0.9850 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0638 1.0888 -2.5369 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0121 -0.1711 0.5849 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4700 -2.5946 0.9686 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5346 -1.6769 -1.3736 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7390 -0.0443 -0.3228 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9261 -2.2354 0.4336 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5000 1.0444 -3.0788 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3467 2.3006 -3.1468 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5132 -1.9787 0.4742 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5335 -1.4036 -0.3699 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6451 0.6580 -0.1253 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7087 -3.4111 0.7584 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3315 1.6837 0.7392 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2478 -0.9301 0.9768 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3251 0.6334 -0.5186 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4586 1.1582 0.4832 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9692 1.7157 1.1604 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0734 -4.2352 -0.4995 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4907 -4.0635 1.4551 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1492 1.5639 1.6041 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5751 2.0515 -0.6860 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5454 0.1835 -2.8807 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1232 0.6189 -0.1613 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5726 0.2662 1.4887 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0359 -0.4752 0.8355 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5501 -2.7862 1.0180 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1432 -2.4389 2.0035 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0376 -3.5256 0.5877 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5579 -2.0633 -1.4570 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8688 -2.4368 -1.7974 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4905 -0.7937 -2.0188 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9908 0.7626 -1.1133 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0127 -2.5778 1.4684 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1345 -3.0421 -0.2744 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8663 -1.9913 0.3099 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0779 1.9117 -2.7414 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5009 1.0438 -4.1743 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0234 0.1394 -2.7553 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2874 2.3210 -2.8721 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3964 2.2706 -4.2407 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8027 3.2392 -2.8138 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7711 -1.9131 -0.9424 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5549 -3.5118 1.4525 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0886 -0.8591 1.6517 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2560 -4.2324 -1.2290 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2879 -5.2752 -0.2320 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9614 -3.8204 -0.9892 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6077 -4.0536 0.8067 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2374 -3.5249 2.3749 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7076 -5.1038 1.7197 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2857 0.9115 -0.5523 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7784 1.9978 2.5203 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9778 0.2192 -1.8236 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 2 0 0 0 0 1 6 2 0 0 0 0 1 8 1 0 0 0 0 1 25 1 0 0 0 0 2 25 1 0 0 0 0 2 34 1 0 0 0 0 3 11 1 0 0 0 0 3 12 1 0 0 0 0 4 19 1 0 0 0 0 4 28 1 0 0 0 0 7 29 1 0 0 0 0 7 67 1 0 0 0 0 8 13 1 0 0 0 0 8 20 1 0 0 0 0 9 14 1 0 0 0 0 9 27 1 0 0 0 0 9 46 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 10 65 1 0 0 0 0 11 27 2 0 0 0 0 12 31 2 0 0 0 0 13 16 1 0 0 0 0 13 17 1 0 0 0 0 13 18 1 0 0 0 0 14 15 1 0 0 0 0 14 19 1 0 0 0 0 14 35 1 0 0 0 0 15 21 1 0 0 0 0 15 22 1 0 0 0 0 15 36 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 17 40 1 0 0 0 0 17 41 1 0 0 0 0 17 42 1 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 18 45 1 0 0 0 0 19 24 2 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 20 49 1 0 0 0 0 21 50 1 0 0 0 0 21 51 1 0 0 0 0 21 52 1 0 0 0 0 22 53 1 0 0 0 0 22 54 1 0 0 0 0 22 55 1 0 0 0 0 23 24 1 0 0 0 0 23 26 1 0 0 0 0 23 28 2 0 0 0 0 24 56 1 0 0 0 0 25 29 2 0 0 0 0 26 32 1 0 0 0 0 26 33 1 0 0 0 0 26 57 1 0 0 0 0 27 31 1 0 0 0 0 28 58 1 0 0 0 0 29 30 1 0 0 0 0 30 34 2 0 0 0 0 32 59 1 0 0 0 0 32 60 1 0 0 0 0 32 61 1 0 0 0 0 33 62 1 0 0 0 0 33 63 1 0 0 0 0 33 64 1 0 0 0 0 34 66 1 0 0 0 0 M END > 24855274 > 1.2 > 1 91 16 42 11 59 97 40 103 69 105 7 43 22 73 56 100 113 61 32 88 99 33 83 95 72 51 87 63 96 114 34 37 111 68 71 106 18 82 44 23 39 21 109 89 25 31 112 75 46 4 15 29 76 49 108 66 78 48 54 81 90 70 85 53 30 27 24 101 6 80 52 74 58 92 64 110 77 10 107 94 47 98 62 17 41 5 9 65 35 3 104 57 14 38 8 86 26 2 13 93 84 50 19 12 55 67 79 45 102 28 60 36 20 > 32 1 1.5 10 -0.57 11 -0.51 12 -0.51 13 0.36 14 0.55 19 -0.04 2 -0.08 20 0.36 23 -0.18 24 -0.15 25 -0.02 26 0.18 27 0.37 28 -0.01 29 0.06 3 0.44 30 0.08 31 0.37 34 -0.11 4 -0.28 46 0.4 5 -0.65 56 0.15 58 0.15 6 -0.65 65 0.4 66 0.15 67 0.45 7 -0.51 8 -0.85 9 -0.85 > 10 > 14 1 10 donor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 donor 1 9 donor 3 10 12 31 cation 3 15 21 22 hydrophobe 3 26 32 33 hydrophobe 3 9 11 27 cation 4 13 16 17 18 hydrophobe 5 2 25 29 30 34 rings 5 3 11 12 27 31 rings 5 4 19 23 24 28 rings > 34 > 1 > 0 > 0 > 0 > 0 > 1 > 4 > 017B42EA00000001 > 70.0325 > 71.123 > 12166972 35 18335422301707170934 131258 38 18340750621081950222 13782708 43 18342735230778963389 15064981 194 13479144475926237413 15183329 4 18059866090345933531 15352257 5 18335420197057385203 15475509 35 18342731932096270570 17134984 74 18334862740583153298 19311894 1 17243852356140674828 1979834 28 15410898457514480692 19841028 212 18336261220405437994 208703 8 18199180686291363122 21315764 119 18187076213956411157 21344244 78 15841552993758041401 2303208 19 18271243932748546721 23522609 53 18123504685127742849 23559900 14 18335692850150041025 23569943 247 18343016658765079739 25222932 49 17989478629180782900 3383291 50 17489592285756582567 34797466 226 16878228648856485629 394071 54 16343702162082452384 4169191 19 8502373356558225751 439807 62 18409730651681245139 46194498 28 17458061565152564700 5719381 36 18130213974163665615 6201460 15 17907576922376950082 6697151 62 17631429255770231161 9831232 110 18334572477697316099 9962374 69 16917063412250105525 > 662.87 23.09 4.03 2.65 28.29 4.43 -1.06 19.64 -4 -6.73 1.68 -3.16 -2.32 -2.1 > 1343.586 > 392.6 > 2 5 10 $$$$