60186912 -OEChem-03282412453D 59 63 0 1 0 0 0 0 0999 V2000 1.0320 -2.2227 -3.4036 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7159 -0.1313 -1.4268 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0698 4.4385 -0.9318 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6385 -0.2710 -0.6700 N 0 0 1 0 0 0 0 0 0 0 0 0 -0.1666 2.1733 -0.4064 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4054 -1.1497 0.6355 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2159 0.4083 -1.9010 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4113 -0.2538 0.1425 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0819 -0.3653 -2.2397 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5362 -0.9241 -0.8736 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9065 1.8945 -1.6456 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8263 0.2560 -0.0217 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0361 1.1484 0.5210 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4652 -0.7838 0.8822 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1733 -1.5030 -3.2301 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9928 -0.6904 -0.6046 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9644 -2.0117 0.1274 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7332 -0.2862 1.5689 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9303 -2.6756 1.1033 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4344 -1.5625 2.0236 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6147 1.4101 1.7044 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7945 -1.0104 1.1081 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2346 3.4947 -0.1597 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1111 -1.8098 2.3893 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8077 -1.9197 0.3822 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4786 -2.1381 1.7544 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0565 2.7407 2.0199 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8981 3.7446 1.1519 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9558 0.3122 -2.7035 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5168 -0.8889 1.0299 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8213 0.3074 -2.6889 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3748 -2.0120 -0.8352 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3453 2.3243 -2.4846 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8442 2.4619 -1.5797 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6336 1.1734 0.5466 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5595 0.5318 -0.7919 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7557 -1.1000 1.6589 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4884 -1.1035 -4.1996 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9458 -2.1904 -2.8688 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1544 -2.6889 -0.1615 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5028 -1.7221 -0.7836 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3745 0.2550 0.8622 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5183 0.3842 2.4069 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4101 -3.4378 1.6950 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7511 -3.1727 0.5767 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5229 -1.4565 1.9758 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1725 -1.7932 3.0627 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1041 0.0407 1.1664 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7797 0.6349 2.4447 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7185 -1.6071 1.2300 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1499 -1.2282 3.3141 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4810 -2.6927 2.5507 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3813 -2.8343 -0.0471 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4299 -1.4305 -0.3718 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2603 -1.4054 1.9855 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8625 -3.1436 1.9426 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8514 -2.9362 -4.0389 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5317 2.9070 2.9801 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2302 4.7512 1.3764 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 57 1 0 0 0 0 2 16 2 0 0 0 0 3 23 2 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 4 12 1 0 0 0 0 5 11 1 0 0 0 0 5 13 1 0 0 0 0 5 23 1 0 0 0 0 6 16 1 0 0 0 0 6 22 1 0 0 0 0 6 50 1 0 0 0 0 7 9 1 0 0 0 0 7 11 1 0 0 0 0 7 29 1 0 0 0 0 8 10 1 0 0 0 0 8 13 1 0 0 0 0 8 30 1 0 0 0 0 9 10 1 0 0 0 0 9 15 1 0 0 0 0 9 31 1 0 0 0 0 10 16 1 0 0 0 0 10 32 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 14 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 21 2 0 0 0 0 14 17 1 0 0 0 0 14 18 1 0 0 0 0 14 37 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 17 19 1 0 0 0 0 17 40 1 0 0 0 0 17 41 1 0 0 0 0 18 20 1 0 0 0 0 18 42 1 0 0 0 0 18 43 1 0 0 0 0 19 20 1 0 0 0 0 19 44 1 0 0 0 0 19 45 1 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 21 27 1 0 0 0 0 21 49 1 0 0 0 0 22 24 1 0 0 0 0 22 25 1 0 0 0 0 22 48 1 0 0 0 0 23 28 1 0 0 0 0 24 26 1 0 0 0 0 24 51 1 0 0 0 0 24 52 1 0 0 0 0 25 26 1 0 0 0 0 25 53 1 0 0 0 0 25 54 1 0 0 0 0 26 55 1 0 0 0 0 26 56 1 0 0 0 0 27 28 2 0 0 0 0 27 58 1 0 0 0 0 28 59 1 0 0 0 0 M END > 60186912 > 1 > 1 6 8 12 5 15 4 9 11 13 14 2 10 3 7 > 24 1 -0.68 10 0.06 11 0.3 12 0.27 13 -0.03 15 0.28 16 0.57 2 -0.57 21 -0.15 22 0.22 23 0.62 27 -0.15 28 -0.14 3 -0.57 4 -0.81 49 0.15 5 -0.47 50 0.37 57 0.4 58 0.15 59 0.15 6 -0.65 7 0.27 8 0.41 > 8.6 > 10 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 4 cation 1 6 donor 4 22 24 25 26 rings 5 14 17 18 19 20 rings 6 5 13 21 23 27 28 rings 8 4 5 7 8 9 10 11 13 rings > 28 > 4 > 0 > 0 > 0 > 0 > 1 > 2 > 0396612000000001 > 73.3719 > 50.752 > 10074138 170 17978779125942064248 10764073 3 17986395477589629521 107951 10 17545579176939645188 11578080 2 17604136121419629293 11763715 3 17751946656549357524 12422481 6 17775281630063544048 12633257 1 18201444722356040027 12788726 201 18116449058807811106 133893 2 17838868749709068500 14068700 675 17968381156780091666 14142880 1 15983948511446416118 14251757 17 14418433125285772683 14713325 29 17411370644965234612 14955137 171 17630914735202640941 15475509 35 17679605573279986403 16114785 44 15839552866274862352 17980427 23 17704068525786536323 1813 80 18341621416271775258 18681886 176 17343532134240304869 19315092 285 17675928690379643098 20600515 1 18193568774394772797 20723712 36 17274832384156966537 21033648 29 17131282251101471659 21304303 282 17395550823782538125 23419403 2 18042664247740040941 23559900 14 16878510176100999163 244849 19 17752736251995632255 2838139 119 11455884754627212522 3380486 145 17845639344712652221 394222 165 17698177475254482761 4409770 3 17898843548835284101 44802255 64 10231171815769642698 46194498 28 14274595074761047747 469060 322 17701510988119243830 484985 159 16595317448563308114 497634 4 17677894510044038950 539174 4 17555707134867042144 6786 2 17179418079728245072 9841814 1 18266201563416750763 9981440 41 16908869598692245770 > 543.68 8.85 4.15 2.92 2.14 5.06 1.95 -11.7 -8.38 -1.24 -0.87 -0.5 -1.27 0.44 > 1168.186 > 299.6 > 2 5 10 $$$$