23386600 -OEChem-04252411523D 57 60 0 0 0 0 0 0 0999 V2000 -5.3097 -0.5155 -1.5525 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.1280 1.5477 -0.0046 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0815 -0.2631 0.0121 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3170 -0.5216 1.0267 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6505 -3.7408 0.0123 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6958 0.0008 0.0120 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0229 0.7582 0.4259 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5826 -1.5544 -0.4146 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2232 1.2465 0.4246 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7983 -0.9841 -0.4008 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9554 0.5226 0.0121 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2789 1.7253 -0.7141 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4623 -2.5603 0.7140 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8531 1.5074 0.4247 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4282 -0.7231 -0.4005 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5082 0.7983 0.0127 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2113 -0.3179 -0.0034 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1451 0.1807 0.0045 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5454 -0.1364 0.0135 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8226 -0.7533 0.0052 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2117 -1.2131 -0.0034 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4902 1.1100 -0.0111 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5742 -0.7630 -0.0281 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4583 1.9735 -0.0116 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7655 -0.0383 -0.7614 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5770 -0.1049 0.6223 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9866 0.3658 -1.3248 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6500 0.2461 1.4700 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6266 3.4576 -0.0192 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0323 0.7077 -0.4636 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8683 0.6493 0.9160 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9010 -2.6075 0.0051 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9798 0.2913 0.6943 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7126 1.2766 1.3399 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6447 -1.4700 -0.6798 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1045 -1.9119 -1.3334 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8657 2.0531 0.7592 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1003 -1.9684 -0.7404 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6711 1.1991 -1.5915 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3788 2.2603 -1.0292 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0213 2.4716 -0.4131 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0203 -2.2254 1.5955 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4286 -2.7298 1.0272 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8778 -3.5242 0.4027 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5017 2.4833 0.7513 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7683 -1.5115 -0.7504 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2571 1.8567 0.0154 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5526 -1.8032 0.0125 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7887 -1.1947 0.0358 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4999 1.5027 -0.0055 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1218 0.4139 -2.4010 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5328 0.2041 2.5492 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6806 3.7537 -0.0253 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1511 3.8867 -0.9070 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1590 3.8951 0.8685 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9857 1.0232 -0.8791 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6929 0.9190 1.5702 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 1 25 1 0 0 0 0 2 18 1 0 0 0 0 2 24 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 23 2 0 0 0 0 4 26 1 0 0 0 0 5 32 3 0 0 0 0 6 9 2 0 0 0 0 6 10 1 0 0 0 0 7 12 1 0 0 0 0 7 33 1 0 0 0 0 7 34 1 0 0 0 0 8 13 1 0 0 0 0 8 35 1 0 0 0 0 8 36 1 0 0 0 0 9 14 1 0 0 0 0 9 37 1 0 0 0 0 10 15 2 0 0 0 0 10 38 1 0 0 0 0 11 14 2 0 0 0 0 11 15 1 0 0 0 0 11 16 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 12 41 1 0 0 0 0 13 42 1 0 0 0 0 13 43 1 0 0 0 0 13 44 1 0 0 0 0 14 45 1 0 0 0 0 15 46 1 0 0 0 0 16 19 2 0 0 0 0 16 47 1 0 0 0 0 17 20 1 0 0 0 0 17 21 2 0 0 0 0 17 22 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 19 49 1 0 0 0 0 20 48 1 0 0 0 0 21 23 1 0 0 0 0 21 32 1 0 0 0 0 22 24 2 0 0 0 0 22 50 1 0 0 0 0 24 29 1 0 0 0 0 25 26 1 0 0 0 0 25 27 2 0 0 0 0 26 28 2 0 0 0 0 27 30 1 0 0 0 0 27 51 1 0 0 0 0 28 31 1 0 0 0 0 28 52 1 0 0 0 0 29 53 1 0 0 0 0 29 54 1 0 0 0 0 29 55 1 0 0 0 0 30 31 2 0 0 0 0 30 56 1 0 0 0 0 31 57 1 0 0 0 0 M END > 23386600 > 0.8 > 3 14 7 5 10 15 6 11 13 2 8 1 12 4 9 > 41 1 -0.08 10 -0.15 11 0.03 14 -0.15 15 -0.15 16 -0.18 18 0.08 19 -0.15 2 -0.15 20 -0.15 21 0.11 22 -0.15 23 0.33 24 -0.06 25 0.04 26 0.23 27 -0.15 28 -0.15 29 0.14 3 -0.84 30 -0.15 31 -0.15 32 0.49 37 0.15 38 0.15 4 -0.57 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.56 50 0.15 51 0.15 52 0.15 56 0.15 57 0.15 6 0.1 7 0.37 8 0.37 9 -0.15 > 6.2 > 8 1 2 acceptor 1 3 cation 1 4 acceptor 1 5 acceptor 5 1 4 23 25 26 rings 6 2 17 18 20 22 24 rings 6 25 26 27 28 30 31 rings 6 6 9 10 11 14 15 rings > 32 > 0 > 0 > 2 > 0 > 0 > 1 > 1 > 0164D9E800000003 > 100.111 > 40.669 > 10076449 9 18409448085857142533 10299344 5 17847061090498605748 10369192 42 14707201124343690547 10391435 84 18335978774960523994 11135926 11 18334286570188210311 11211813 89 18335420179703403541 11315181 36 17560804368052775851 11672396 167 18189893120794600138 12082328 90 15068612782041073346 12089408 11 17775284967152977134 12104220 1 17846218831155794129 12643181 29 18409166640581199507 12664476 115 17917708016415794040 12741549 16 16845568699746653912 12838862 33 18337940247421638155 14117953 113 18411421712927356189 14150022 121 17131840815777779033 14251764 18 18202284702200255056 14251764 46 17203610388886167348 14394314 77 18410012143848348515 15131766 46 15336554003702354680 15183329 4 18412539908137765747 15347591 1 18120375616419729413 15461852 350 15985105236386315397 15510794 2 18186523223800183699 15849732 13 17894349986735797655 16087824 20 18337108970067556973 18603816 31 17489294326626629879 19315958 150 18409453578782749486 19841028 212 16877934989579777146 20105231 36 17603871100383391115 21792934 111 18342170072775190952 21792961 116 18040711429733031549 232437 2 18342738529340330935 23559900 14 18267859656773705952 23569917 315 18268147734139160551 24771293 8 18059864943890547153 249057 3 18260267477201452125 335352 9 18411697716790873629 4017518 198 17418378012620834359 4073 2 18189338030208973698 439807 62 18412262827439859880 44389302 135 17917705753216624358 5283156 175 18260550009415123230 59521270 166 18261108535151563373 6009941 240 17967255325597981275 6081469 158 18113616760126080260 6691757 9 16773805831371914711 > 641.58 33.81 2.51 0.98 25.93 0.62 0.06 0.27 -0.42 1.45 -0.1 -1.6 0.02 -0.41 > 1379.725 > 355.5 > 2 5 10 $$$$