60608662 -OEChem-04192408183D 55 57 0 0 0 0 0 0 0999 V2000 -1.2248 0.3121 -1.5348 S 0 0 0 0 0 0 0 0 0 0 0 0 0.9960 2.7491 -2.1112 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8760 -1.1469 2.1653 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5720 2.6467 0.1577 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1306 -2.2879 0.2893 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8286 -1.2058 -1.6404 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6541 2.4022 2.5004 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7614 3.3523 2.0621 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2933 2.4095 1.3089 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9080 3.0401 0.5808 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2237 2.5327 -1.1758 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1983 2.1080 -1.4422 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8761 -0.0656 -0.9474 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0933 -0.8535 0.1828 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2423 -2.1283 0.8472 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0136 -2.9473 0.9268 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1147 -1.2869 -0.4266 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9483 -2.0480 -0.3532 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9976 -1.4210 0.9605 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9604 0.4531 -1.6550 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7029 -1.4472 1.9742 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3951 -1.1226 0.6056 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5753 -0.6059 0.7002 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8693 -0.6860 1.9006 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2622 0.1842 -1.2322 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4796 -0.6038 -0.1019 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0418 -0.4175 -1.7270 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3625 -1.9158 -2.8149 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0592 1.3991 2.6572 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1644 2.7179 3.4257 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4343 4.3902 2.1976 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6925 3.2094 2.6171 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0035 3.2409 1.3729 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8431 1.4714 1.2186 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5775 2.1923 0.4080 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2652 3.8934 -0.0034 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5154 2.5285 -2.4023 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8813 2.4956 -0.6823 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1342 -3.9102 0.4248 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2724 -3.1667 1.9691 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5580 -2.5914 -1.2087 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2838 -2.4686 -0.6988 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8171 1.0663 -2.5414 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1617 -1.4985 2.9151 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5811 -1.7366 1.4832 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4760 -0.0001 0.6943 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2275 -0.1552 2.7779 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1067 0.5871 -1.7836 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4932 -0.8138 0.2268 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4764 -0.4521 -2.7322 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8093 -0.7955 -1.0425 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8437 0.6383 -1.5103 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0236 -1.7550 -3.6739 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3686 -1.5686 -3.1187 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3372 -2.9972 -2.6401 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 2 11 2 0 0 0 0 3 19 2 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 4 11 1 0 0 0 0 5 16 1 0 0 0 0 5 19 1 0 0 0 0 5 42 1 0 0 0 0 6 17 1 0 0 0 0 6 27 1 0 0 0 0 6 28 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 8 10 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 12 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 14 1 0 0 0 0 13 20 2 0 0 0 0 14 19 1 0 0 0 0 14 22 2 0 0 0 0 15 16 1 0 0 0 0 15 18 2 0 0 0 0 15 21 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 17 18 1 0 0 0 0 17 23 2 0 0 0 0 18 41 1 0 0 0 0 20 25 1 0 0 0 0 20 43 1 0 0 0 0 21 24 2 0 0 0 0 21 44 1 0 0 0 0 22 26 1 0 0 0 0 22 45 1 0 0 0 0 23 24 1 0 0 0 0 23 46 1 0 0 0 0 24 47 1 0 0 0 0 25 26 2 0 0 0 0 25 48 1 0 0 0 0 26 49 1 0 0 0 0 27 50 1 0 0 0 0 27 51 1 0 0 0 0 27 52 1 0 0 0 0 28 53 1 0 0 0 0 28 54 1 0 0 0 0 28 55 1 0 0 0 0 M END > 60608662 > 1.4 > 1 33 29 72 66 31 48 77 56 18 62 9 76 59 61 63 80 24 19 69 27 43 51 73 16 86 52 36 82 79 15 39 68 35 54 7 57 67 49 22 53 41 85 81 38 11 46 23 71 55 20 5 32 3 6 44 34 47 37 42 21 45 70 13 40 12 26 64 84 2 8 17 10 78 58 74 83 50 25 28 14 65 30 75 60 4 > 35 1 -0.33 10 0.3 11 0.57 12 0.29 13 0.1 14 0.09 15 -0.14 16 0.44 17 0.1 18 -0.15 19 0.54 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 0.37 28 0.37 3 -0.57 4 -0.66 41 0.15 42 0.37 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.73 6 -0.84 9 0.3 > 10 > 7 1 2 acceptor 1 3 acceptor 1 5 donor 1 6 cation 5 4 7 8 9 10 rings 6 13 14 20 22 25 26 rings 6 15 17 18 21 23 24 rings > 28 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 039CD09600000001 > 84.8156 > 35.522 > 10119406 146 11270693445169496109 10498660 4 18113907009051589638 11112241 14 17628627850128669072 11112662 9 16481080388880415073 12156800 1 16621301226987327056 12422481 6 17903600268033746624 12522641 24 18270688688261698267 12596599 1 18059564823891319823 12788726 201 18116151077950314613 13149001 5 18339087110737266498 13402501 40 18262785359071795200 13615921 28 17843992405000811737 13726171 33 17168143382380546005 14251757 17 18042139793805269052 14713325 29 17268365929105376158 14932702 115 17973432218271191901 15003188 3 18341607131273962675 15210252 30 18261120625436956956 15403338 16 15338282212589924391 15721738 202 17412431974139194143 17357779 13 18343586213723242834 17492 54 17821739320731476644 1813 80 17704067361359964071 20600515 1 18337965514634976518 20691752 17 17169245209274826707 20715895 44 16302299854449633799 20764821 26 17824518971772781983 23559900 14 18114177584113180597 2818148 4 17767975233473783314 35225 105 17476656277519820912 469060 322 18115317657005885192 508706 21 17898850411855387155 5265222 85 17255133762101118804 6823239 73 17895472639315275825 > 553.39 8.65 3.96 2.63 6.65 3.12 0.29 -4.08 3.76 -2.63 -1.14 -1.8 0.4 1.89 > 1152.156 > 317.3 > 2 5 10 $$$$