60167912 -OEChem-05092410563D 50 54 0 0 0 0 0 0 0999 V2000 0.2011 1.9243 1.4457 Br 0 0 0 0 0 0 0 0 0 0 0 0 -1.4505 -2.0280 -1.9665 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8701 0.0711 -0.9895 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0694 0.2396 1.0938 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4013 -0.9007 1.0905 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4359 -1.5184 -2.8303 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0106 -1.2656 -0.9115 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6630 -1.9187 0.1305 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7996 -1.1732 -2.0461 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1918 -1.0985 1.1405 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0917 -0.5326 -0.5905 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2977 0.1296 -2.0671 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4477 -2.1557 -1.2975 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4153 0.7516 0.0315 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7970 -3.3168 0.1898 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4437 0.4499 -1.3394 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5937 -1.8354 -0.5698 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8519 -1.7161 2.2001 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2885 2.1850 -0.0116 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2808 -0.2005 0.1641 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4614 -3.9072 1.2602 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9893 -3.1057 2.2664 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2041 2.8495 0.5611 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2941 2.9115 -0.6493 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4686 1.0768 0.6807 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2681 -1.1449 0.3948 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1253 4.2407 0.4961 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2152 4.3027 -0.7142 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1309 4.9673 -0.1415 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6216 1.3665 1.4018 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5489 0.3519 1.5772 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8089 -0.6538 -3.3930 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1725 -2.2761 -3.5782 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9817 -2.8310 -2.2840 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8057 0.9042 -2.6494 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0703 -3.1747 -1.2712 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3890 -3.9730 -0.5735 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8112 1.4703 -1.4057 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0509 -2.6253 0.0198 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2739 -1.1112 3.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5652 -4.9867 1.3111 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5089 -3.5586 3.1058 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1474 2.4110 -1.1015 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7322 1.8673 0.5676 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2190 -2.1573 0.0065 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2884 4.7772 0.9360 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9981 4.8685 -1.2107 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0697 6.0505 -0.1922 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7868 2.3532 1.8191 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4640 0.5262 2.1334 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 2 34 1 0 0 0 0 3 7 2 0 0 0 0 3 14 1 0 0 0 0 4 10 1 0 0 0 0 4 14 2 0 0 0 0 5 26 1 0 0 0 0 5 31 2 0 0 0 0 6 9 1 0 0 0 0 6 32 1 0 0 0 0 6 33 1 0 0 0 0 7 8 1 0 0 0 0 8 10 1 0 0 0 0 8 15 2 0 0 0 0 9 12 2 0 0 0 0 9 13 1 0 0 0 0 10 18 2 0 0 0 0 11 16 2 0 0 0 0 11 17 1 0 0 0 0 11 20 1 0 0 0 0 12 16 1 0 0 0 0 12 35 1 0 0 0 0 13 17 2 0 0 0 0 13 36 1 0 0 0 0 14 19 1 0 0 0 0 15 21 1 0 0 0 0 15 37 1 0 0 0 0 16 38 1 0 0 0 0 17 39 1 0 0 0 0 18 22 1 0 0 0 0 18 40 1 0 0 0 0 19 23 1 0 0 0 0 19 24 2 0 0 0 0 20 25 1 0 0 0 0 20 26 2 0 0 0 0 21 22 2 0 0 0 0 21 41 1 0 0 0 0 22 42 1 0 0 0 0 23 27 2 0 0 0 0 24 28 1 0 0 0 0 24 43 1 0 0 0 0 25 30 2 0 0 0 0 25 44 1 0 0 0 0 26 45 1 0 0 0 0 27 29 1 0 0 0 0 27 46 1 0 0 0 0 28 29 2 0 0 0 0 28 47 1 0 0 0 0 29 48 1 0 0 0 0 30 31 1 0 0 0 0 30 49 1 0 0 0 0 31 50 1 0 0 0 0 M END > 60167912 > 0.8 > 1 60 30 43 47 109 72 114 33 5 98 11 13 112 38 24 101 23 82 69 88 102 54 15 40 108 81 97 78 17 113 71 62 21 86 20 26 45 55 90 63 93 66 56 68 96 57 103 36 16 76 27 95 44 85 3 92 58 12 31 84 41 7 52 37 18 106 34 94 73 104 42 99 48 8 50 10 67 105 4 65 83 110 28 100 61 77 49 6 107 46 35 29 80 59 19 53 2 32 14 87 39 89 51 79 25 111 9 75 64 74 22 91 70 > 44 1 -0.11 10 0.31 12 -0.15 13 -0.15 14 0.62 15 -0.15 16 -0.15 17 -0.15 18 -0.15 2 -0.87 21 -0.15 22 -0.15 23 0.11 24 -0.15 25 -0.15 26 0.16 27 -0.15 28 -0.15 29 -0.15 3 -0.62 30 -0.15 31 0.16 34 0.4 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.62 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.62 50 0.15 6 0.51 7 0.41 9 -0.14 > 5 > 10 1 1 hydrophobe 1 2 donor 1 5 acceptor 3 2 3 7 cation 3 3 4 14 cation 6 19 23 24 27 28 29 rings 6 3 4 7 8 10 14 rings 6 5 20 25 26 30 31 rings 6 8 10 15 18 21 22 rings 6 9 11 12 13 16 17 rings > 31 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 039616E800000001 > 112.5454 > 50.92 > 10074138 170 18335433331167382833 10439779 11 15888268648973914188 10653451 467 18412547601036590681 10675989 125 17119165430963728632 107951 10 18193265304837772241 10930396 42 18336531803038487913 11370993 70 17982447092669426708 11399939 17 8711711633785682181 11607047 74 17256794604811558189 12035758 1 18267606688275381777 12422481 6 17916880126291671250 12596602 18 17749945678704806232 12788726 201 17971221259422297163 12892183 10 18408601474915153462 12988421 55 16988841692407820830 133893 2 17480586379503132399 13583140 156 18343015580363732602 14068700 675 17604431932601592882 14178342 30 18187936040544515926 144659 39 18268994189496079800 14468879 13 18127967516645035561 14844126 61 18335136505518659235 14856354 85 18196377137988895062 14950920 106 18187070764112209738 15324884 4 17484567462131432247 15475509 35 16452109812831337107 15513586 35 18127968822705874104 16993438 75 18270950267831723925 17780758 139 18186795894463169938 17974551 9 17755596948695688866 18393751 57 17631460123215039927 19309040 13 13901648358201011610 19315092 285 17242737730100320762 21033648 29 17755306669009829900 21133410 52 17191219147072559622 21304303 282 18115856405393470485 21639891 77 18115024225488912855 21927370 108 17839448235566823782 22956985 138 17325208923329795787 3117164 225 18122333585422348698 3187 122 18339938098756812417 376196 1 17695620754185058861 3886686 26 17827358778369206794 392239 28 18265616661775073866 4366758 6 17824813443948668181 469060 322 18058444485925103247 4938544 92 18261951852338763876 56638632 33 17536596562098740627 57634706 280 17978513032150848025 6371380 46 17688029709027977142 7288768 16 18121773933302093693 9981440 41 18128245693107838823 9982175 41 18334572404704218292 > 623.98 11.21 5.68 2.23 21.44 5.52 -0.54 -2.62 7.6 -9.58 0.76 -0.29 -1.49 2.9 > 1385.309 > 339.6 > 2 5 10 $$$$