24965990 -OEChem-05072411513D 55 59 0 1 0 0 0 0 0999 V2000 7.9362 -0.8750 -2.5467 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.6968 0.4528 1.1887 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3558 1.0957 1.9753 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2757 0.7657 0.9380 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5582 -0.4738 1.3431 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2151 -1.1726 -0.3155 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9474 0.8284 -1.3480 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9811 0.9632 -2.6836 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9649 1.9374 -0.5913 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6667 1.9029 1.6595 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8461 1.7974 1.9415 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2845 0.4281 2.4703 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4479 0.0040 -0.0151 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3819 -1.0658 0.6992 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9667 3.2113 0.9194 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6314 0.4855 1.1896 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7984 -0.4467 0.6985 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2634 -0.6227 0.4649 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8938 -0.4267 -0.7639 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2236 -1.8960 1.0330 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4967 -0.7226 -0.5214 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7951 0.2725 0.3977 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8139 -2.9734 0.3723 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4843 -1.5041 -1.4245 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4442 -2.7775 -0.8565 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4726 -1.0964 -1.4563 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0088 0.9450 0.4703 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7713 -4.3349 0.9794 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7111 -0.4398 -1.4143 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9714 0.5602 -0.4692 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0254 2.2931 -2.8027 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0154 2.8849 -1.5317 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1669 1.9652 2.6351 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0964 2.5547 2.6961 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4176 2.0657 1.0440 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1816 0.5395 3.0914 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5195 -0.0019 3.1284 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1782 0.7075 -0.5756 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0875 -0.4896 -0.7504 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2163 -1.5951 1.4497 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6975 -1.8205 -0.0313 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5810 3.1855 -0.1054 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5134 4.0647 1.4348 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0435 3.3958 0.8665 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7330 -2.0496 1.9916 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9935 -1.3852 -2.3777 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9083 -3.6088 -1.3805 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2673 -1.8723 -2.1872 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1997 1.7169 1.2052 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8502 -4.8482 0.6859 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8105 -4.2796 2.0726 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6263 -4.9397 0.6586 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9391 1.0581 -0.4525 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0608 2.7476 -3.7813 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0403 3.9265 -1.2489 H 0 0 0 0 0 0 0 0 0 0 0 0 1 29 1 0 0 0 0 2 17 1 0 0 0 0 2 22 1 0 0 0 0 3 16 2 0 0 0 0 4 10 1 0 0 0 0 4 13 1 0 0 0 0 4 16 1 0 0 0 0 5 12 1 0 0 0 0 5 14 1 0 0 0 0 5 17 1 0 0 0 0 6 17 2 0 0 0 0 6 21 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 19 1 0 0 0 0 8 31 2 0 0 0 0 9 32 2 0 0 0 0 10 11 1 0 0 0 0 10 15 1 0 0 0 0 10 33 1 0 0 0 0 11 12 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 14 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 16 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 19 24 1 0 0 0 0 20 23 2 0 0 0 0 20 45 1 0 0 0 0 21 22 2 0 0 0 0 21 26 1 0 0 0 0 22 27 1 0 0 0 0 23 25 1 0 0 0 0 23 28 1 0 0 0 0 24 25 2 0 0 0 0 24 46 1 0 0 0 0 25 47 1 0 0 0 0 26 29 2 0 0 0 0 26 48 1 0 0 0 0 27 30 2 0 0 0 0 27 49 1 0 0 0 0 28 50 1 0 0 0 0 28 51 1 0 0 0 0 28 52 1 0 0 0 0 29 30 1 0 0 0 0 30 53 1 0 0 0 0 31 32 1 0 0 0 0 31 54 1 0 0 0 0 32 55 1 0 0 0 0 M END > 24965990 > 0.8 > 1 114 97 55 120 106 126 56 138 103 132 26 84 54 14 75 125 46 109 130 95 16 122 76 48 143 74 47 129 60 118 87 100 134 59 35 25 41 123 65 51 119 86 136 19 96 36 33 102 34 32 117 38 67 71 22 37 81 43 40 66 124 101 57 94 45 140 68 39 131 104 53 128 82 13 115 49 99 8 24 105 17 92 78 64 79 121 91 98 29 111 3 77 30 135 93 90 9 15 52 31 62 133 44 110 28 21 50 127 141 42 7 6 58 4 142 18 2 5 83 116 70 137 11 113 27 73 12 112 89 139 85 108 20 107 10 72 145 69 23 63 61 144 80 88 > 38 1 -0.18 10 0.3 12 0.37 13 0.3 14 0.37 16 0.54 17 0.56 18 0.09 19 -0.02 2 -0.28 20 -0.15 21 0.23 22 0.14 23 -0.14 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 0.14 29 0.18 3 -0.57 30 -0.15 31 0.14 32 0.14 4 -0.66 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.82 53 0.15 54 0.15 55 0.15 6 -0.57 7 0.86 8 -0.71 9 -0.71 > 5.4 > 9 1 3 acceptor 1 8 acceptor 1 9 acceptor 3 5 6 17 cation 5 2 6 17 21 22 rings 5 7 8 9 31 32 rings 6 18 19 20 23 24 25 rings 6 21 22 26 27 29 30 rings 7 4 5 10 11 12 13 14 rings > 32 > 1 > 0 > 0 > 0 > 0 > 1 > 1 > 017CF36600000001 > 89.4096 > 45.845 > 10 15 11169917182290179886 10076449 9 18187086192009432347 10928967 22 16200432455630370838 11049842 53 17683487712376961875 11103572 155 11599466689076710540 11135926 11 18201445714446025494 11227688 84 17846493733835529447 11434127 23 18343586230961401118 11477941 20 17676489496637780989 12342043 65 18056478589378661627 12422481 6 9727367813863600568 12895836 83 17895748488106641245 12895837 130 17240771652769737861 12988421 55 13479136778553857832 13103583 49 13470414387249375746 13673619 4 18265902539372863795 13690498 29 18262236737277290963 13782708 43 17203613662584988750 14114211 68 17973983091709818237 14950920 106 12463278215953993034 15021287 119 15913332411870949946 15361156 5 17418101988010206616 15448158 91 17912915377351223234 15463212 79 17603855664481847603 15475509 84 9181705335378291821 15950262 2 15361057415250181485 16993427 108 11454730302421611541 17780758 139 12031784768948090455 17913733 40 12180117636172776608 18927931 339 17704082788782173815 19309040 13 16733823061014592235 21033650 10 18040433287012652432 21223535 225 15431702205322435598 21599406 157 18337686260636692438 21756936 100 16370722587600431589 22122407 14 15647639821108254884 22182313 1 18057300980862444449 22393880 68 18335971043191372000 23081809 10 16877939447945499410 23522609 53 14332577820625343882 23559900 14 18268981158886887963 23569914 152 16981239423978442924 255183 451 17831298672925619839 2838139 119 16950280702919390652 312425 54 11240011031565485038 314194 84 16630522956027291706 4169191 19 14635165572578936950 44249763 50 18114450219609534348 46194498 28 18195235844238436712 484985 159 17418092131513864871 5104073 3 12540989512395061568 531348 171 18041554746050515490 57527306 92 16298381324353254421 57527452 28 15267052671757872853 58260988 114 14405178482769805533 6431902 208 17632580452854332070 6608658 132 17240756276886837148 6669772 16 17338993470864686944 6703917 75 18264491694630547157 7237137 82 18261107474152215905 9981440 41 8862677784951299945 > 618.79 16.96 3.42 2.48 33.43 1.21 0.97 5.09 11.98 -7.2 -0.12 -0.69 -1.16 3.26 > 1351.086 > 337.3 > 2 5 10 $$$$