22573262 -OEChem-05062403293D 56 59 0 1 0 0 0 0 0999 V2000 -3.7559 0.2683 -2.1986 S 0 0 0 0 0 0 0 0 0 0 0 0 2.2503 -2.3042 -0.6630 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1322 -1.4008 2.3820 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4277 0.9481 -0.4607 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7628 -0.0491 -0.4981 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1026 -0.9439 0.3118 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7580 -0.3149 1.8870 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3165 -0.4047 1.3529 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1959 1.1512 2.0303 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7603 -1.0758 1.0077 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1598 -0.2202 -0.1596 C 0 0 2 0 0 0 0 0 0 0 0 0 6.7405 1.7420 0.7291 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0169 -0.3913 -0.3461 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9872 0.9296 -0.7563 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9187 -1.1232 -0.7233 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5197 -0.7799 -1.0871 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2705 0.4237 -1.7136 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4853 -1.6756 -0.7868 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0430 0.7459 -2.0553 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7988 -1.3535 -1.1286 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0777 -0.1428 -1.7627 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3025 1.1161 -0.7236 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8993 0.4397 0.3427 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1192 2.4987 -0.6521 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3107 1.1428 1.4750 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5305 3.2016 0.4803 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1261 2.5238 1.5437 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6831 -1.7516 1.2956 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7178 -3.2000 0.8770 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7551 -0.7618 2.8897 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6832 0.3157 1.8879 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9127 -1.3917 1.6182 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9837 1.2131 2.7922 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3645 1.7627 2.4011 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7126 -1.1452 1.5495 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4173 -2.1047 0.8467 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4775 -1.1537 -0.6414 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3825 2.7723 0.6088 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8319 1.8360 0.8091 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1024 -0.3054 -0.4876 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6867 -1.0324 -1.1732 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8899 0.8707 -1.8492 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5353 1.8971 -0.4972 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3926 0.8947 -0.4563 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0508 1.1259 -1.9880 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2847 -2.6203 -0.2902 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2401 1.6906 -2.5561 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5873 -2.0643 -0.8967 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6578 3.0485 -1.4691 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7786 0.7032 2.3430 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3870 4.2769 0.5341 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7951 -1.4059 -0.5409 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4458 3.0728 2.4249 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7051 -3.5466 0.6521 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1289 -3.8101 1.6860 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3480 -3.3123 -0.0097 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 1 22 1 0 0 0 0 2 15 2 0 0 0 0 3 28 2 0 0 0 0 4 12 1 0 0 0 0 4 13 1 0 0 0 0 4 14 1 0 0 0 0 5 11 1 0 0 0 0 5 15 1 0 0 0 0 5 44 1 0 0 0 0 6 23 1 0 0 0 0 6 28 1 0 0 0 0 6 52 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 7 30 1 0 0 0 0 8 11 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 12 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 13 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 14 1 0 0 0 0 11 37 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 17 45 1 0 0 0 0 18 20 2 0 0 0 0 18 46 1 0 0 0 0 19 21 2 0 0 0 0 19 47 1 0 0 0 0 20 21 1 0 0 0 0 20 48 1 0 0 0 0 22 23 1 0 0 0 0 22 24 2 0 0 0 0 23 25 2 0 0 0 0 24 26 1 0 0 0 0 24 49 1 0 0 0 0 25 27 1 0 0 0 0 25 50 1 0 0 0 0 26 27 2 0 0 0 0 26 51 1 0 0 0 0 27 53 1 0 0 0 0 28 29 1 0 0 0 0 29 54 1 0 0 0 0 29 55 1 0 0 0 0 29 56 1 0 0 0 0 M END > 22573262 > 1 > 7 73 51 92 72 17 43 98 37 47 54 53 39 83 67 103 31 59 69 52 8 21 64 60 86 94 68 70 88 40 42 87 84 44 61 25 23 9 77 66 58 33 75 45 101 89 18 55 48 15 26 34 57 28 35 49 50 29 78 56 81 71 38 82 4 62 74 24 96 46 100 19 63 27 3 102 30 20 32 93 41 65 97 90 16 13 6 91 1 95 85 99 36 10 22 5 14 12 11 79 80 2 76 > 35 1 -0.2 11 0.3 12 0.27 13 0.27 14 0.27 15 0.54 16 0.09 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 0.1 22 0.1 23 0.12 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 0.57 29 0.06 3 -0.57 4 -0.81 44 0.37 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.73 50 0.15 51 0.15 52 0.37 53 0.15 6 -0.55 > 8.4 > 8 1 2 acceptor 1 3 acceptor 1 4 cation 1 5 donor 1 6 donor 6 16 17 18 19 20 21 rings 6 22 23 24 25 26 27 rings 9 4 7 8 9 10 11 12 13 14 rings > 29 > 0 > 1 > 0 > 0 > 0 > 1 > 4 > 015870CE00000007 > 88.3922 > 40.596 > 10 15 18412263951703212167 10369192 42 15769784580685563647 10391435 84 12613041629779676348 10554248 39 14261357951389657932 10670039 82 13398629420866751907 10674148 151 13118270513458123023 10930396 42 18409737232331253273 11200772 48 9583528603327187399 11456790 92 18272922810011073002 12422481 6 18114740430702634772 12596602 18 18040712558903476024 13690498 29 13684858775792236981 13782708 43 14490184986909947028 14211702 104 12829500216086591120 14251752 14 11167945757645989854 14848178 5 13406802111817218541 14856354 85 18201437051449432903 15183329 4 14979954766095300708 15352257 5 14201675313272012760 15510800 12 14129069092891010145 16992727 255 11527686158292841331 17780758 139 18187085057847604055 17913733 40 18060143123868284503 18603816 31 14634877474820515409 18927931 339 14057007083705634285 19377110 9 17675926508209014574 19958102 18 10519982677952678364 20281389 69 17489582351153880196 21033648 29 18131080290372370775 21033650 10 10807934852113902903 21756936 100 18060134332396562911 21927370 108 17416673856309341735 22956985 138 17546449338284356371 23198884 109 13758069706092906165 249057 3 11386362617908596383 25122255 55 13045947880191127140 2838139 119 16200146573890678432 328310 18 12967129407030063291 3663271 9 18113616785669082560 392239 28 17748830700319814773 397830 11 18341619200143003791 4058900 60 14764352630178899100 4098825 35 13254801252485905677 4760202 70 17170128172635464814 4938544 92 17895751799626815845 50677037 204 14907889492281653210 5104073 3 18336546006168690211 531348 171 9943811084306094821 5364581 5 18410577305610181185 5937810 71 16199864111604701560 6431902 208 14707210998251717697 9953998 17 18335144189811010041 > 573.97 21.73 2.74 2.19 21.1 0.38 0.2 3.31 12.63 -5.28 0.97 -1.52 -0.03 1.22 > 1214.417 > 319.2 > 2 5 10 $$$$