56046338 -OEChem-04252406403D 46 46 0 0 0 0 0 0 0999 V2000 3.3520 1.3136 1.0994 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.8087 -3.7541 0.7223 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.4660 -3.2913 -1.3045 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.5677 -2.5099 -0.5752 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.1578 2.8161 0.8471 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2432 3.8115 -1.2443 O 0 5 0 0 0 0 0 0 0 0 0 0 2.2077 1.8700 -2.2681 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3166 0.7544 -0.2430 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8759 2.6163 -1.3184 N 0 3 0 0 0 0 0 0 0 0 0 0 3.1728 -2.6904 -0.0532 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0465 -1.1543 -0.0801 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5311 -0.4915 1.2082 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7404 -3.3353 -1.3709 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3394 -3.2599 1.0976 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6405 -0.4367 -0.7522 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5643 -1.5533 0.2826 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5881 1.4785 0.8494 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1783 1.6853 0.5557 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6203 1.7928 0.4027 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0508 2.0865 -0.2851 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3324 2.1898 -0.4319 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7423 0.9738 1.8372 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6409 1.0771 1.6902 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7578 0.7971 -0.4472 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8391 -2.7861 -0.2184 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2239 -2.9548 0.1187 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9981 -0.9074 -0.2844 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6312 -0.7746 -0.9284 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9838 -0.8401 2.0867 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5901 -0.7171 1.3707 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6908 -3.1203 -1.5945 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8655 -4.4226 -1.3349 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3460 -2.9563 -2.2008 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3095 -2.8902 1.0730 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7715 -3.0094 2.0710 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3037 -4.3538 1.0451 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1796 -0.7830 -1.6426 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6327 -0.1826 -1.0929 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0717 -1.2067 1.1945 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5789 -1.8426 0.5815 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7568 2.6631 -1.3154 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1324 0.5069 2.7380 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2893 0.6916 2.4727 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2146 -0.0753 0.0278 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1872 1.7039 -0.0136 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9645 0.7855 -1.5212 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 17 1 0 0 0 0 2 25 1 0 0 0 0 3 25 1 0 0 0 0 4 25 1 0 0 0 0 5 19 2 0 0 0 0 6 9 1 0 0 0 0 7 9 2 0 0 0 0 8 15 1 0 0 0 0 8 19 1 0 0 0 0 8 24 1 0 0 0 0 9 20 1 0 0 0 0 10 11 1 0 0 0 0 10 13 1 0 0 0 0 10 14 1 0 0 0 0 10 26 1 0 0 0 0 11 12 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 12 29 1 0 0 0 0 12 30 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 15 16 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 16 25 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 17 20 2 0 0 0 0 17 22 1 0 0 0 0 18 19 1 0 0 0 0 18 21 2 0 0 0 0 18 23 1 0 0 0 0 20 21 1 0 0 0 0 21 41 1 0 0 0 0 22 23 2 0 0 0 0 22 42 1 0 0 0 0 23 43 1 0 0 0 0 24 44 1 0 0 0 0 24 45 1 0 0 0 0 24 46 1 0 0 0 0 M CHG 2 6 -1 9 1 M END > 56046338 > 1.2 > 4 102 1 61 105 115 41 45 111 108 26 70 116 53 104 72 107 118 35 98 78 46 112 80 33 106 57 114 69 91 25 109 101 93 40 34 120 90 37 68 64 74 32 38 77 54 87 73 9 65 103 110 119 59 5 58 13 67 88 96 55 15 23 39 47 94 83 52 3 97 29 84 66 44 95 48 24 117 7 121 56 28 22 89 99 82 43 16 27 63 113 79 2 71 76 14 42 62 30 18 60 85 81 6 100 19 17 21 36 49 75 20 8 51 122 31 50 12 86 10 11 92 > 23 1 -0.33 12 0.23 15 0.3 17 0.1 18 0.09 19 0.54 2 -0.34 20 0.13 21 -0.15 22 -0.15 23 -0.15 24 0.3 25 1.02 3 -0.34 4 -0.34 41 0.15 42 0.15 43 0.15 5 -0.57 6 -0.52 7 -0.52 8 -0.66 9 0.91 > 10 > 7 1 5 acceptor 1 6 acceptor 1 6 anion 1 7 acceptor 3 10 13 14 hydrophobe 4 1 10 11 12 hydrophobe 6 17 18 20 21 22 23 rings > 25 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0357330200000004 > 65.1822 > 35.624 > 10616163 171 18194959862424346130 11513181 2 17631721656584353110 12156800 1 15155378831061182266 12553582 1 17546163468854339091 13122387 1 18123746452825300842 13402501 40 17912922782180673062 13583140 156 17416092067785711168 13761468 95 12938760477624776975 14178342 30 18339066190346829904 17093844 170 18339344306542895090 17492 54 18118409444811147607 17980427 23 17607783295947139384 1813 80 17897448293985560304 19591789 44 18124870162598989923 20600515 1 18197224637571811262 20905425 154 18201158883143748558 21330990 113 17472704619934583652 23559900 14 18200576116570219016 338550 245 18409443709327061735 35225 105 17406543715631235830 463206 1 18263384533254008452 > 468.95 6.87 5.25 1.58 2.07 2.72 -0.22 1.97 0 -1.44 -1.57 -0.92 -0.7 -0.6 > 939.663 > 281.7 > 2 5 10 $$$$