60160151 -OEChem-05092408143D 60 63 0 1 0 0 0 0 0999 V2000 1.7152 -5.2810 -0.7735 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.7763 2.5190 -1.2252 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.6282 -4.4586 0.8435 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.0272 3.5633 -0.2512 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8627 2.0474 -2.0651 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8594 1.2604 2.8904 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9450 1.0940 1.9109 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0257 1.1766 -0.4807 N 0 0 2 0 0 0 0 0 0 0 0 0 0.4994 2.8732 -0.7601 N 0 0 1 0 0 0 0 0 0 0 0 0 4.2151 0.8841 0.1802 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4800 2.6658 1.1357 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3280 1.6528 1.2756 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9712 1.3359 0.5568 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1750 2.6384 0.5284 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4771 3.0565 -2.3157 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3002 3.7454 -1.6393 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8398 -0.0563 -1.2930 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8052 3.5031 -0.5245 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7294 1.2148 1.8415 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5840 -1.2312 -0.7231 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8391 2.5148 -0.0626 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2942 1.3820 -0.6894 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8964 -1.4857 -1.1213 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9621 -2.0670 0.2045 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5867 -2.5762 -0.5922 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6524 -3.1575 0.7335 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0097 -0.3086 0.0326 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4542 1.1543 4.1877 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9647 -3.4121 0.3351 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1849 -1.5553 -0.1699 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5583 -2.1610 0.9192 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0483 -2.1022 -1.4457 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7955 -3.3137 0.7327 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2856 -3.2549 -1.6325 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6592 -3.8607 -0.5433 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2664 0.4964 0.5150 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7763 3.5026 0.8381 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5734 2.5533 1.3286 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1532 2.2008 -2.9163 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9509 3.7653 -3.0056 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3320 4.1014 -2.4637 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6326 4.6452 -1.1053 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7745 -0.2940 -1.4083 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1838 0.1057 -2.3220 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7293 4.3412 0.1809 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2052 3.9230 -1.4577 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0537 0.9164 -1.6347 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3932 -0.8429 -1.8427 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9389 -1.8842 0.5211 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6427 -0.4230 0.9212 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6851 -0.1399 -0.8148 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6085 -2.7747 -0.9019 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1679 -3.8090 1.4548 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6557 1.2035 4.9328 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9715 0.1955 4.2895 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1444 1.9864 4.3567 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6569 -1.7432 1.9177 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5295 -1.6392 -2.3031 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3118 -3.7742 1.5903 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1872 -3.6695 -2.6325 H 0 0 0 0 0 0 0 0 0 0 0 0 1 35 1 0 0 0 0 2 4 2 0 0 0 0 2 5 2 0 0 0 0 2 8 1 0 0 0 0 2 15 1 0 0 0 0 3 29 1 0 0 0 0 6 19 1 0 0 0 0 6 28 1 0 0 0 0 7 19 2 0 0 0 0 8 13 1 0 0 0 0 8 17 1 0 0 0 0 9 14 1 0 0 0 0 9 16 1 0 0 0 0 9 18 1 0 0 0 0 10 12 1 0 0 0 0 10 22 1 0 0 0 0 10 27 1 0 0 0 0 11 12 2 0 0 0 0 11 21 1 0 0 0 0 13 14 1 0 0 0 0 13 19 1 0 0 0 0 13 36 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 15 16 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 17 20 1 0 0 0 0 17 43 1 0 0 0 0 17 44 1 0 0 0 0 18 21 1 0 0 0 0 18 45 1 0 0 0 0 18 46 1 0 0 0 0 20 23 2 0 0 0 0 20 24 1 0 0 0 0 21 22 2 0 0 0 0 22 47 1 0 0 0 0 23 25 1 0 0 0 0 23 48 1 0 0 0 0 24 26 2 0 0 0 0 24 49 1 0 0 0 0 25 29 2 0 0 0 0 25 52 1 0 0 0 0 26 29 1 0 0 0 0 26 53 1 0 0 0 0 27 30 1 0 0 0 0 27 50 1 0 0 0 0 27 51 1 0 0 0 0 28 54 1 0 0 0 0 28 55 1 0 0 0 0 28 56 1 0 0 0 0 30 31 2 0 0 0 0 30 32 1 0 0 0 0 31 33 1 0 0 0 0 31 57 1 0 0 0 0 32 34 2 0 0 0 0 32 58 1 0 0 0 0 33 35 2 0 0 0 0 33 59 1 0 0 0 0 34 35 1 0 0 0 0 34 60 1 0 0 0 0 M END > 60160151 > 1.6 > 1 53 16 95 80 47 96 27 29 12 14 32 11 67 24 56 69 13 82 43 79 74 86 70 58 111 108 46 64 77 72 26 63 103 40 35 104 19 22 106 107 87 85 68 44 23 94 89 15 6 54 93 36 41 92 45 49 62 105 34 65 102 91 4 31 73 112 5 110 83 57 20 90 98 2 61 21 37 75 60 17 48 81 30 10 8 84 76 42 100 71 18 52 101 50 88 55 97 78 7 9 59 25 109 38 28 51 33 3 66 99 39 > 44 1 -0.18 10 0.31 11 -0.23 12 -0.42 13 0.42 14 0.27 15 0.11 16 0.27 17 0.5 18 0.45 19 0.66 2 1.33 20 -0.14 21 0.05 22 -0.3 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 0.4 28 0.28 29 0.19 3 -0.19 30 -0.14 31 -0.15 32 -0.15 33 -0.15 34 -0.15 35 0.18 4 -0.65 47 0.15 48 0.15 49 0.15 5 -0.65 52 0.15 53 0.15 57 0.15 58 0.15 59 0.15 6 -0.43 60 0.15 7 -0.57 8 -0.85 9 -0.81 > 9.2 > 8 1 4 acceptor 1 5 acceptor 1 7 acceptor 1 9 cation 5 10 11 12 21 22 rings 6 20 23 24 25 26 29 rings 6 30 31 32 33 34 35 rings 7 2 8 9 13 14 15 16 rings > 35 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 0395F89700000001 > 76.5714 > 40.617 > 10928967 22 17907319671120594894 12422481 6 18267886002651498473 13122387 1 17979353054454047886 13383661 66 17982474855696418950 1361 2 17761768469023694481 14068700 686 18339072826034748972 14725015 67 18262788696536106754 17627616 140 15310694061279011462 17809404 112 18125140651281609066 17909252 39 17901380414023400961 20764821 26 18262239898557350150 20775438 99 17978751732824824991 20775530 9 18341610455789653062 3027735 51 18339361975869506579 354706 35 17977933597822398886 4394409 98 16888889234426391230 4403749 210 18121468450423984624 463206 1 18266455404663536628 469060 322 18261681492220664816 50150288 127 16844190990007067579 5309563 4 18264488575381548958 6608658 132 12425568849750372597 > 670.35 9.55 7.32 2.39 5.09 4.82 -2.3 5.8 1.17 -0.91 1.64 -1.83 -1.57 1.98 > 1404.167 > 382.7 > 2 5 10 $$$$