60609929 -OEChem-04262411353D 52 54 0 0 0 0 0 0 0999 V2000 2.2457 -2.8087 1.4987 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.5922 -0.3570 1.8437 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6942 2.4335 -1.0673 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1003 1.1268 -0.5880 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4266 -0.6032 0.4476 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0851 -1.1228 -0.0804 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3126 3.4820 -0.5223 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.7671 -3.5736 -2.6222 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3159 0.2711 1.2090 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0155 -1.1975 -0.7461 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1053 -0.8521 0.8363 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3076 -1.7857 -0.0622 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2668 1.6886 0.7166 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1164 -1.9847 0.3957 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6826 -2.5376 -0.4610 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 -1.4625 0.4344 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4966 -0.7912 0.1694 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5541 -2.9639 1.2625 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1871 2.5131 1.0128 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2952 2.2162 -0.0475 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4975 0.5123 -0.3267 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7040 -1.4469 0.4098 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7059 1.1604 -0.5825 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1688 3.8215 0.5424 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9134 0.5048 -0.3423 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9124 -0.7989 0.1538 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2885 -3.1158 -1.6694 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2462 4.2536 -0.2142 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4179 3.0320 -1.2853 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2884 0.3864 -0.3153 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0103 0.2567 2.2626 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3361 -0.1295 1.1816 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2638 -1.3167 -1.5311 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7485 -0.4962 -1.1641 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7991 -2.7612 -0.1141 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2622 -1.3595 -1.0703 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9639 -3.2482 -0.0402 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4606 -2.4090 0.3010 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0174 -3.7382 1.7544 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3572 2.1574 1.6153 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1650 1.6231 -0.3124 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5341 0.9828 -0.4935 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7725 -2.4693 0.7691 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3386 4.4827 0.7626 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8111 -1.3707 0.3580 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2805 5.2655 -0.6043 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8458 2.4970 -2.0510 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8602 3.1467 -0.3495 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5978 4.0406 -1.6719 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1357 1.0331 -0.5663 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3664 -0.5008 -0.9530 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3781 0.1444 0.7492 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 18 1 0 0 0 0 2 11 2 0 0 0 0 3 23 1 0 0 0 0 3 29 1 0 0 0 0 4 25 1 0 0 0 0 4 30 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 6 14 1 0 0 0 0 6 16 2 0 0 0 0 7 20 1 0 0 0 0 7 28 2 0 0 0 0 8 27 3 0 0 0 0 9 13 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 15 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 12 1 0 0 0 0 12 14 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 19 1 0 0 0 0 13 20 2 0 0 0 0 14 18 2 0 0 0 0 15 27 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 16 17 1 0 0 0 0 17 21 2 0 0 0 0 17 22 1 0 0 0 0 18 39 1 0 0 0 0 19 24 2 0 0 0 0 19 40 1 0 0 0 0 20 41 1 0 0 0 0 21 23 1 0 0 0 0 21 42 1 0 0 0 0 22 26 2 0 0 0 0 22 43 1 0 0 0 0 23 25 2 0 0 0 0 24 28 1 0 0 0 0 24 44 1 0 0 0 0 25 26 1 0 0 0 0 26 45 1 0 0 0 0 28 46 1 0 0 0 0 29 47 1 0 0 0 0 29 48 1 0 0 0 0 29 49 1 0 0 0 0 30 50 1 0 0 0 0 30 51 1 0 0 0 0 30 52 1 0 0 0 0 M END > 60609929 > 1.4 > 1 12 59 20 58 104 93 112 61 51 52 114 103 60 9 54 72 47 43 99 119 109 62 117 79 111 78 32 18 75 88 76 106 55 68 48 96 113 90 108 97 44 10 35 15 95 115 74 7 101 34 64 42 71 85 49 98 6 81 65 41 13 77 16 107 38 53 100 40 105 73 23 92 82 28 69 91 83 3 56 31 110 22 46 2 45 5 86 19 8 57 37 84 66 67 89 50 21 80 4 116 70 29 14 39 118 63 94 36 27 33 17 11 87 24 30 26 25 102 > 38 1 -0.08 10 0.3 11 0.57 12 0.24 13 -0.14 14 0.05 15 0.2 16 0.33 17 0.05 18 -0.11 19 -0.15 2 -0.57 20 0.16 21 -0.15 22 -0.15 23 0.08 24 -0.15 25 0.08 26 -0.15 27 0.36 28 0.16 29 0.28 3 -0.36 30 0.28 39 0.15 4 -0.36 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 5 -0.66 6 -0.57 7 -0.62 8 -0.56 9 0.44 > 10 > 9 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 5 1 6 14 16 18 rings 6 17 21 22 23 25 26 rings 6 7 13 19 20 24 28 rings > 30 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 039CD58900000001 > 88.2304 > 45.681 > 10670039 82 18412823616249375194 11101153 10 18336829817997473909 11315621 246 17845650482001291911 11477941 20 18200583809019643325 11513181 2 18342466902328459558 12107183 9 17974562503592948754 12788726 201 18339346540491216187 13540713 5 18190726562427863003 13690498 29 18059285561329214367 14202776 33 18201435913245994175 14556957 393 18339636845808944063 14784336 7 17977664543763942031 14790565 3 18261683631583668712 15064981 194 17897740982942701830 15264996 74 18341041961387237949 15705408 1 17548101869811424263 1577012 14 18409729556654794146 15876981 60 18410576219267954805 19427546 20 18341889697926954895 21033648 29 15647052612641682579 22122407 14 18187374202929348920 23559900 14 17630325225209274047 245318 6 17677921030665226204 255183 451 17626647647758711103 2838139 119 18335708273372046874 335352 9 18187646973199619734 338550 245 18187657890215598172 3388396 114 18050007997856735965 4144715 1 18041580056582824762 44249763 50 17988342824187799658 5372103 7 17461145566837189869 5486654 36 9727626216117403571 563151 97 18335699412581098475 6058803 2 18120355593837149219 636775 72 18266179612530536648 6371009 1 18261384611528449236 6608658 132 18339641243396843487 6898599 12 18341045208545569517 7808743 9 18340767027529226291 > 583.7 18.78 5.26 1.44 19.57 2.75 -0.35 6.51 -6.1 -9.15 -1.2 -1.69 -1.08 -4.92 > 1226.672 > 331.2 > 2 5 10 $$$$