53301736 -OEChem-05082414513D 57 61 0 0 0 0 0 0 0999 V2000 -1.3977 3.9654 0.0171 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2090 -0.1870 2.1469 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5066 2.3723 -0.0048 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0515 1.7517 -0.2039 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4828 4.3153 -0.8407 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7872 1.1233 0.6399 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0651 -0.0014 1.1831 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2891 2.3392 0.1103 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1612 1.1708 0.5568 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3598 -1.0786 0.3884 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3739 3.0927 -0.2807 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0631 -2.1483 0.9916 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1996 0.0207 2.5527 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0807 2.7539 -0.0167 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1282 0.1942 0.9576 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1021 -1.1175 -0.9915 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3209 -2.1095 2.3715 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8913 -1.0312 3.1458 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4881 -3.2255 0.1969 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1044 -0.4393 0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4638 2.0096 -0.3703 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5317 -2.1956 -1.7658 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2234 -3.2476 -1.1727 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2490 0.7426 -0.5499 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0197 -1.3852 0.4624 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0918 -0.0808 -1.3469 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4596 0.2276 -1.8290 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7680 0.0805 0.5627 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9225 -1.9727 -0.4240 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9945 -0.6681 -2.2334 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9099 -1.6141 -1.7719 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1894 -0.9494 -1.9956 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4978 -1.0965 0.3961 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7085 -1.6115 -0.8830 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4505 2.6862 -0.1845 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1255 0.8515 3.1752 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4331 -0.3216 -1.5032 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8604 -2.9205 2.8562 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0976 -1.0133 4.2120 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0312 -4.0581 0.6390 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7525 0.7959 -0.3313 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5904 2.6738 -1.2336 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8153 2.5693 0.5046 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3802 4.7314 -1.0704 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6687 4.8805 -1.0607 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3267 -2.2134 -2.8323 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5584 -4.0861 -1.7763 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0518 -1.6839 1.5066 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3850 0.6328 -1.7561 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0579 0.7330 -2.7032 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6075 0.4700 1.5645 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6351 -2.7096 -0.0650 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9817 -0.3932 -3.2840 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6119 -2.0724 -2.4623 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3522 -1.3512 -2.9914 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9003 -1.6130 1.2625 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2757 -2.5286 -1.0125 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 2 0 0 0 0 2 15 2 0 0 0 0 3 9 1 0 0 0 0 3 11 1 0 0 0 0 3 35 1 0 0 0 0 4 14 1 0 0 0 0 4 21 1 0 0 0 0 4 41 1 0 0 0 0 5 11 1 0 0 0 0 5 44 1 0 0 0 0 5 45 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 2 0 0 0 0 7 10 1 0 0 0 0 7 13 2 0 0 0 0 8 11 2 0 0 0 0 8 14 1 0 0 0 0 9 15 1 0 0 0 0 10 12 1 0 0 0 0 10 16 2 0 0 0 0 12 17 1 0 0 0 0 12 19 2 0 0 0 0 13 18 1 0 0 0 0 13 36 1 0 0 0 0 15 20 1 0 0 0 0 16 22 1 0 0 0 0 16 37 1 0 0 0 0 17 18 2 0 0 0 0 17 38 1 0 0 0 0 18 39 1 0 0 0 0 19 23 1 0 0 0 0 19 40 1 0 0 0 0 20 25 2 0 0 0 0 20 26 1 0 0 0 0 21 24 1 0 0 0 0 21 42 1 0 0 0 0 21 43 1 0 0 0 0 22 23 2 0 0 0 0 22 46 1 0 0 0 0 23 47 1 0 0 0 0 24 27 2 0 0 0 0 24 28 1 0 0 0 0 25 29 1 0 0 0 0 25 48 1 0 0 0 0 26 30 2 0 0 0 0 26 49 1 0 0 0 0 27 32 1 0 0 0 0 27 50 1 0 0 0 0 28 33 2 0 0 0 0 28 51 1 0 0 0 0 29 31 2 0 0 0 0 29 52 1 0 0 0 0 30 31 1 0 0 0 0 30 53 1 0 0 0 0 31 54 1 0 0 0 0 32 34 2 0 0 0 0 32 55 1 0 0 0 0 33 34 1 0 0 0 0 33 56 1 0 0 0 0 34 57 1 0 0 0 0 M END > 53301736 > 1 > 1 61 68 65 28 59 12 54 26 24 53 13 62 55 35 42 30 22 56 11 47 10 58 17 34 2 9 45 37 52 43 63 3 16 25 15 32 71 57 23 41 51 19 8 40 31 64 69 33 18 44 67 38 20 29 72 14 50 70 60 36 7 48 21 4 46 49 5 66 6 27 39 > 53 1 -0.57 11 -0.07 13 -0.15 14 0.72 15 0.57 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 0.09 21 0.44 22 -0.15 23 -0.15 24 -0.14 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 0.03 30 -0.15 31 -0.15 32 -0.15 33 -0.15 34 -0.15 35 0.27 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.73 40 0.15 41 0.37 44 0.4 45 0.4 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.88 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 6 -0.05 7 0.05 8 -0.09 9 -0.24 > 7 > 12 1 1 acceptor 1 2 acceptor 1 3 cation 1 3 donor 1 4 donor 1 5 cation 1 5 donor 5 3 6 8 9 11 rings 6 10 12 16 19 22 23 rings 6 20 25 26 29 30 31 rings 6 24 27 28 32 33 34 rings 6 7 10 12 13 17 18 rings > 34 > 0 > 0 > 0 > 0 > 0 > 1 > 21 > 032D51E800000001 > 98.5427 > 61.004 > 10032420 55 17677597692980001477 10076449 9 18341625806345718790 10483366 6 18340482253775253671 11112241 14 13046239315302428047 11578080 2 17097507633149793316 11607047 403 15905683298613185685 12166972 35 17846501464781488227 12422481 6 17275385391414195973 12608794 3 18126877999770291323 12788726 201 18188207585872862346 13383661 66 17489318451257952198 13782708 43 17845647046132495006 14068700 675 17632302259248349440 14674994 50 17418086637881422174 17349148 13 17274837873099141162 18603816 31 16983243898285127390 19311894 1 18341042004568740055 20775438 99 17980740951180892015 21792965 302 17895480345093156420 22393880 68 18042664192575690829 3027735 51 17987243226687551398 3383291 50 18409164403067035194 340366 18 18341329010624765854 563151 248 17487920933724659025 563151 40 17909568167777466793 563151 74 16198718407460848914 6669772 16 18116989090483710793 77296 10 14907356147664493566 > 673.02 11.63 4.08 2.29 2.89 3.05 1.02 -6.05 -6.5 -0.31 -0.84 0 -1.25 0.57 > 1507.948 > 355.5 > 2 5 10 $$$$