46499177 -OEChem-03282412253D 53 55 0 0 0 0 0 0 0999 V2000 2.4911 -1.4132 2.2700 F 0 0 0 0 0 0 0 0 0 0 0 0 0.2244 2.8053 -2.2804 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7864 0.8400 0.4386 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9636 0.1418 -1.3167 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9401 2.8729 -0.0788 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2008 0.5044 -0.5471 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2786 3.1366 0.6796 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2033 3.5285 -0.3309 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5910 1.6603 0.6638 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3747 -3.6143 0.3419 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3031 -1.7454 -0.7520 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6557 -4.4978 -0.4632 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1982 -2.2381 0.1975 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1940 1.8701 -0.6077 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0454 2.5626 -1.0886 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4158 -2.6289 -1.5571 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2396 -4.0051 -1.4126 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8824 0.7887 1.4907 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5882 1.1673 -0.1778 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1155 -0.2794 -0.9074 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3395 -4.1181 1.3647 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8286 -5.9751 -0.3276 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2393 2.6422 -0.2615 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1712 -0.5759 1.4760 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8771 -0.1972 -0.1924 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1685 -1.0689 0.6346 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5329 2.1610 0.2447 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6304 2.9184 0.5826 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6217 2.0041 1.0118 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0595 0.7532 0.9055 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9647 3.4267 1.6909 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1943 3.7062 0.4770 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0194 4.6070 -0.2770 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5315 3.2996 -1.3513 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6734 2.7006 0.8865 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7435 -1.5734 0.8615 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1148 -2.2640 -2.3051 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8070 -4.6794 -2.0487 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1050 1.1578 2.1539 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1453 1.8363 -0.8283 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0679 0.0662 -0.2546 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8301 -3.2984 1.9012 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8238 -4.7300 2.1119 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1294 -4.7102 0.8913 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5632 -6.3037 0.6824 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8620 -6.2638 -0.5451 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1859 -6.5243 -1.0246 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1464 3.7235 -0.3478 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6528 -0.5812 -0.8483 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3922 -2.1315 0.6228 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7142 3.9950 0.5291 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6210 2.2285 1.3556 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4142 -0.2462 1.1112 H 0 0 0 0 0 0 0 0 0 0 0 0 1 24 1 0 0 0 0 2 15 2 0 0 0 0 3 27 1 0 0 0 0 3 30 1 0 0 0 0 4 20 2 0 0 0 0 5 8 1 0 0 0 0 5 15 1 0 0 0 0 5 35 1 0 0 0 0 6 14 1 0 0 0 0 6 20 1 0 0 0 0 6 41 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 31 1 0 0 0 0 7 32 1 0 0 0 0 8 33 1 0 0 0 0 8 34 1 0 0 0 0 9 18 2 0 0 0 0 9 19 1 0 0 0 0 10 12 2 0 0 0 0 10 13 1 0 0 0 0 10 21 1 0 0 0 0 11 13 2 0 0 0 0 11 16 1 0 0 0 0 11 20 1 0 0 0 0 12 17 1 0 0 0 0 12 22 1 0 0 0 0 13 36 1 0 0 0 0 14 15 1 0 0 0 0 14 23 2 0 0 0 0 16 17 2 0 0 0 0 16 37 1 0 0 0 0 17 38 1 0 0 0 0 18 24 1 0 0 0 0 18 39 1 0 0 0 0 19 25 2 0 0 0 0 19 40 1 0 0 0 0 21 42 1 0 0 0 0 21 43 1 0 0 0 0 21 44 1 0 0 0 0 22 45 1 0 0 0 0 22 46 1 0 0 0 0 22 47 1 0 0 0 0 23 27 1 0 0 0 0 23 48 1 0 0 0 0 24 26 2 0 0 0 0 25 26 1 0 0 0 0 25 49 1 0 0 0 0 26 50 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 28 51 1 0 0 0 0 29 30 2 0 0 0 0 29 52 1 0 0 0 0 30 53 1 0 0 0 0 M END > 46499177 > 1.2 > 1 89 52 23 97 75 102 81 57 127 121 55 56 34 66 15 117 124 122 62 18 113 48 112 114 109 78 50 69 118 134 115 64 87 5 76 30 132 22 130 60 111 49 104 126 19 94 119 110 86 82 24 133 54 93 79 59 95 125 9 16 29 45 92 84 65 58 100 106 11 101 90 107 42 88 37 116 8 63 80 40 73 108 77 74 20 129 103 33 85 105 4 71 31 83 7 6 96 25 39 131 61 70 3 128 72 46 120 51 2 28 38 68 67 35 47 10 123 99 53 41 14 98 27 91 32 44 36 26 21 17 13 12 43 > 43 1 -0.19 10 -0.14 11 0.09 12 -0.14 13 -0.15 14 0.12 15 0.62 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 0.54 21 0.14 22 0.14 23 -0.11 24 0.19 25 -0.15 26 -0.15 27 0.09 28 -0.15 29 -0.15 3 -0.28 30 -0.01 35 0.37 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.37 48 0.15 49 0.15 5 -0.73 50 0.15 51 0.15 52 0.15 53 0.15 6 -0.54 7 0.14 8 0.3 9 -0.14 > 9 > 8 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 donor 1 6 donor 5 3 27 28 29 30 rings 6 10 11 12 13 16 17 rings 6 9 18 19 24 25 26 rings > 30 > 0 > 0 > 1 > 0 > 0 > 1 > 10 > 02C5856900000001 > 73.3953 > 40.599 > 10074138 170 18265878302270986914 11112662 9 18336539418057837899 11513181 2 18130509737894735326 11719270 70 18410577271783036725 11756154 5 18119522134264076338 12160290 23 18051937537472705502 12788726 201 17841127146618848823 13692114 37 18340496668350214719 14178342 30 17979337987630197896 150020 26 17618757194927422538 15815584 197 17330813744113957310 16728300 4 17246372415284526010 17818456 19 18122628528983651647 20028762 73 18272080592050546127 21344244 78 17331952232379936891 22956985 138 17687467866801597419 23559900 14 17253435604839969573 345986 75 17398931160549051970 45266715 3 17827342291113461701 79837 15 18341055224150769443 9896288 288 17909827975076743976 > 582.54 8.85 7.46 1.53 1.83 10.03 0 -8.32 4.41 4.82 -1.02 -0.49 0.27 -0.37 > 1252.839 > 320.7 > 2 5 10 $$$$