45359500 -OEChem-09042105323D 49 50 0 1 0 0 0 0 0999 V2000 -4.9334 -1.2123 -0.8768 S 0 0 0 0 0 0 0 0 0 0 0 0 1.1753 2.2098 -0.1636 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6798 -2.2972 -0.5494 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3919 1.3492 1.9765 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5950 0.0063 0.1738 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2366 3.3543 0.0201 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4669 -0.9083 -1.3466 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0765 -1.0838 -2.0410 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9494 -2.4523 -0.1225 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3907 1.8349 -1.1026 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5469 0.4218 -0.5386 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5262 2.7239 -0.1963 C 0 0 1 0 0 0 0 0 0 0 0 0 4.4043 -0.4665 -1.4337 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3161 -2.6874 -0.6363 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5685 -1.8577 -0.8469 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9470 -2.7313 0.8463 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4467 4.1428 -0.7473 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4886 -3.1181 1.1071 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6341 1.1231 0.7451 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0324 -0.1934 1.0418 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5200 -2.0550 0.6693 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7578 1.5714 0.9595 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1018 -1.2223 1.5172 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5676 2.0541 0.2677 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3731 -0.5557 0.8406 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2977 0.3738 0.3611 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8954 1.6760 0.0755 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3812 2.2884 -1.2274 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9295 1.7660 -2.0959 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9901 0.4707 0.4636 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5574 -0.0305 -0.4258 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9563 2.7659 0.8116 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9627 -0.5669 -2.4313 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4008 -0.0274 -1.5592 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5166 -2.2677 -1.2542 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5024 -3.6975 -1.0182 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1583 -1.7692 1.3292 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5987 -3.4619 1.3428 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8108 4.7639 -0.1071 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4375 4.6034 -0.8061 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9936 4.1528 -1.7448 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3667 -3.3142 2.1797 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2475 -4.0556 0.5924 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3287 -1.9773 -0.3987 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0675 -1.2696 2.5881 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6948 -1.5687 1.0733 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6276 2.3924 -0.2893 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0219 3.8342 -0.2943 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8444 -1.5499 -1.9931 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 7 1 0 0 0 0 1 8 2 0 0 0 0 1 9 2 0 0 0 0 2 12 1 0 0 0 0 2 22 1 0 0 0 0 3 15 2 0 0 0 0 4 22 2 0 0 0 0 5 26 1 0 0 0 0 6 24 1 0 0 0 0 6 48 1 0 0 0 0 7 49 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 13 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 12 17 1 0 0 0 0 12 32 1 0 0 0 0 13 15 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 16 18 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 17 39 1 0 0 0 0 17 40 1 0 0 0 0 17 41 1 0 0 0 0 18 21 1 0 0 0 0 18 42 1 0 0 0 0 18 43 1 0 0 0 0 19 20 2 0 0 0 0 19 22 1 0 0 0 0 19 24 1 0 0 0 0 20 23 1 0 0 0 0 20 25 1 0 0 0 0 21 23 2 0 0 0 0 21 44 1 0 0 0 0 23 45 1 0 0 0 0 24 27 2 0 0 0 0 25 26 2 0 0 0 0 25 46 1 0 0 0 0 26 27 1 0 0 0 0 27 47 1 0 0 0 0 M END > 45359500 > 0.8 > 1 36 37 53 24 8 59 29 13 45 12 20 27 10 39 26 56 41 57 4 38 11 40 15 21 46 25 18 31 32 50 51 30 19 55 17 16 2 28 43 9 3 42 54 22 47 5 14 48 33 44 58 34 7 23 6 52 35 49 > 29 1 1.67 12 0.28 13 0.06 14 0.06 15 0.45 18 0.14 19 0.09 2 -0.43 20 0.03 21 -0.29 22 0.63 23 -0.18 24 0.08 25 -0.15 26 0.08 27 -0.15 3 -0.57 4 -0.57 44 0.15 45 0.15 46 0.15 47 0.15 48 0.45 49 0.5 5 -0.27 6 -0.53 7 -0.68 8 -0.65 9 -0.65 > 3.6 > 8 1 3 acceptor 1 4 acceptor 1 6 donor 1 7 acceptor 1 8 acceptor 1 9 acceptor 4 1 7 8 9 anion 6 19 20 24 25 26 27 rings > 27 > 0 > 1 > 1 > 0 > 0 > 1 > 54 > 02B4218C00000001 > 63.2949 > 40.656 > 10042902 136 17274239752228544671 10693767 8 18272078457494446199 11408170 132 18188472603326160029 11513181 2 17907870504987508342 12645989 146 18124607379917096478 12661589 4 16412927522053550983 12717326 68 12172479501183861685 12838863 1 18334848391208817594 13383661 66 16755489337384250663 14739800 52 12396297071528408623 14790565 3 16824467680199126160 14931854 50 18263097573572601006 15163728 17 15430306985143420373 17909252 39 18272649064910313003 19930381 70 18335431208952540424 20028762 73 17261307519864446891 20626108 58 18270963445250265292 20775438 99 18055614360080436870 21344244 246 18266177412388481358 23559900 14 18192721257194065728 238 59 18337397144496397426 25147074 1 18201445749232551481 3886686 26 12022307975155077229 4280585 95 18265040358530906834 463206 1 18342181093502665718 484989 97 18189068644811385970 6669772 16 18124874826696265252 9709674 26 18336277824495328560 > 512.54 10.94 4.5 1.46 7.9 1.96 0.07 -7.14 6.66 -4.2 0.08 0.28 -0.38 -1.06 > 1052.734 > 294.3 > 2 5 10 $$$$