67853008 -OEChem-04252408143D 69 72 0 1 0 0 0 0 0999 V2000 4.1268 1.2461 -0.8088 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6071 3.7709 -0.1122 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8336 -2.9024 -2.2005 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9303 -4.1862 -0.3279 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3154 -0.3169 0.8098 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4976 -1.6975 1.4208 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6307 -2.7676 0.7114 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1938 -1.7041 2.9373 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3049 0.4310 0.2126 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7179 1.6248 -0.2123 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1264 0.3609 0.7772 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3432 1.5665 0.1506 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9159 -2.9328 -0.7824 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0724 -0.7453 3.7326 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6610 0.1451 0.0181 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5215 2.5816 -0.8635 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3256 2.5539 -0.0718 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4384 1.1090 -0.6302 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8796 2.3092 -1.0651 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3179 -3.4162 -1.0563 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1249 2.2066 -0.2688 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4733 -0.1374 -0.7671 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0528 -0.5458 -2.1302 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1171 3.1013 0.1323 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4776 0.9893 -0.8516 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4143 -2.0301 -2.2099 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4219 -0.3456 0.3904 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8144 1.5613 -0.6317 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4618 2.7786 -0.0491 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8223 0.6666 -1.0329 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9590 -2.3953 -3.5822 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4298 -1.5599 1.0766 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2903 0.6769 0.7724 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3060 -1.7519 2.1449 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1667 0.4850 1.8405 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1744 -0.7294 2.5268 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5536 -1.9485 1.2878 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7824 -3.7335 1.2104 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5682 -2.5217 0.8322 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1419 -1.4526 3.1181 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3487 -2.7170 3.3290 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2363 -0.0681 1.2178 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2269 -3.6678 -1.2130 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7518 -1.9842 -1.3044 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8691 -0.8514 4.8031 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8813 0.2969 3.4604 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1332 -0.9578 3.5666 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1138 -0.7827 0.3488 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1049 3.5220 -1.2122 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4954 0.9181 -0.7976 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5042 3.0431 -1.5674 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6237 -0.7892 -0.5397 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9401 0.0629 -2.3497 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3254 -0.3010 -2.9148 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1815 -2.2835 -1.4718 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5313 -2.6430 -1.9963 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8628 4.0518 0.5937 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2695 0.2929 -1.2213 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2308 3.4783 0.2669 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0310 -0.2571 -1.5636 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2187 -2.1957 -4.3635 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2124 -3.4595 -3.6188 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8635 -1.8225 -3.8108 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7575 -2.3658 0.7942 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3165 1.6276 0.2471 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7467 -3.2204 -2.3656 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3118 -2.6973 2.6795 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8455 1.2797 2.1359 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8572 -0.8790 3.3580 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 1 28 1 0 0 0 0 2 17 2 0 0 0 0 3 20 1 0 0 0 0 3 66 1 0 0 0 0 4 20 2 0 0 0 0 5 6 1 0 0 0 0 5 9 1 0 0 0 0 5 11 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 37 1 0 0 0 0 7 13 1 0 0 0 0 7 38 1 0 0 0 0 7 39 1 0 0 0 0 8 14 1 0 0 0 0 8 40 1 0 0 0 0 8 41 1 0 0 0 0 9 10 1 0 0 0 0 9 15 2 0 0 0 0 10 12 1 0 0 0 0 10 16 2 0 0 0 0 11 12 2 0 0 0 0 11 42 1 0 0 0 0 12 17 1 0 0 0 0 13 20 1 0 0 0 0 13 43 1 0 0 0 0 13 44 1 0 0 0 0 14 45 1 0 0 0 0 14 46 1 0 0 0 0 14 47 1 0 0 0 0 15 18 1 0 0 0 0 15 48 1 0 0 0 0 16 19 1 0 0 0 0 16 49 1 0 0 0 0 17 21 1 0 0 0 0 18 19 2 0 0 0 0 18 50 1 0 0 0 0 19 51 1 0 0 0 0 21 24 2 0 0 0 0 21 25 1 0 0 0 0 22 23 1 0 0 0 0 22 27 1 0 0 0 0 22 52 1 0 0 0 0 23 26 1 0 0 0 0 23 53 1 0 0 0 0 23 54 1 0 0 0 0 24 29 1 0 0 0 0 24 57 1 0 0 0 0 25 30 2 0 0 0 0 25 58 1 0 0 0 0 26 31 1 0 0 0 0 26 55 1 0 0 0 0 26 56 1 0 0 0 0 27 32 2 0 0 0 0 27 33 1 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 29 59 1 0 0 0 0 30 60 1 0 0 0 0 31 61 1 0 0 0 0 31 62 1 0 0 0 0 31 63 1 0 0 0 0 32 34 1 0 0 0 0 32 64 1 0 0 0 0 33 35 2 0 0 0 0 33 65 1 0 0 0 0 34 36 2 0 0 0 0 34 67 1 0 0 0 0 35 36 1 0 0 0 0 35 68 1 0 0 0 0 36 69 1 0 0 0 0 M END > 67853008 > 1.2 > 17 106 82 109 102 119 111 61 89 88 103 26 112 85 97 101 54 113 104 12 99 39 114 22 37 121 86 115 46 87 57 55 14 105 62 30 98 51 64 90 100 52 66 83 75 70 50 107 69 110 80 13 24 74 48 94 25 81 67 96 73 15 27 20 71 28 68 19 9 58 116 10 42 77 6 120 47 33 72 23 36 118 84 8 108 41 65 29 40 2 63 38 78 92 11 21 45 93 43 79 59 35 44 3 117 32 56 5 95 16 31 4 60 49 1 91 7 18 34 53 76 > 44 1 -0.36 11 -0.3 12 -0.09 13 0.06 15 -0.15 16 -0.15 17 0.57 18 -0.15 19 -0.15 2 -0.57 20 0.66 21 0.09 22 0.42 24 -0.15 25 -0.15 27 -0.14 28 0.08 29 -0.15 3 -0.65 30 -0.15 32 -0.15 33 -0.15 34 -0.15 35 -0.15 36 -0.15 4 -0.57 42 0.15 48 0.15 49 0.15 5 0.05 50 0.15 51 0.15 57 0.15 58 0.15 59 0.15 6 0.26 60 0.15 64 0.15 65 0.15 66 0.5 67 0.15 68 0.15 69 0.15 9 -0.15 > 12 > 12 1 1 acceptor 1 14 hydrophobe 1 2 acceptor 1 3 acceptor 1 31 hydrophobe 1 4 acceptor 1 5 cation 3 3 4 20 anion 5 5 9 10 11 12 rings 6 21 24 25 28 29 30 rings 6 27 32 33 34 35 36 rings 6 9 10 15 16 18 19 rings > 36 > 1 > 1 > 0 > 0 > 0 > 1 > 1 > 040B5AD000000011 > 91.7666 > 61.046 > 10169797 241 18190759694527523744 10677351 27 17678481691886141426 11135609 99 18115860799540945346 11796584 16 18187092741243825476 12120059 20 18339654425089324644 12373685 5 18189041140230692380 12596602 18 14979952540949093124 12633046 712 16950569933905268214 15131766 46 15070347863145675030 15183329 4 17895200948089832436 15351334 14 14057294150212695476 15510800 12 18342184323887349518 15684393 108 16661511595749698418 16114785 44 17559414461281595673 18603816 31 18187912985349598063 19958102 18 17676480606261498533 21458453 9 17845356904001289864 21703447 108 18051685843598771696 23559900 14 18187641440090271825 23572383 38 18202284688856287702 3383291 50 18411982443126587299 4073 2 17749394823174244168 44062 13 18335988653079453349 44880168 125 18200334129243096342 5080951 261 17988349460671888351 5085150 59 18336819797643625955 513202 73 18042134326913463539 613672 6 18341054038766650164 > 712.4 20.03 4.43 2.79 21 1.38 -0.65 7.57 -1.64 -5.74 1.44 3.23 2.79 1.49 > 1526.707 > 395 > 2 5 10 $$$$