60192328 -OEChem-05092410513D 68 73 0 1 0 0 0 0 0999 V2000 7.5789 -3.4370 -2.7315 F 0 0 0 0 0 0 0 0 0 0 0 0 3.5731 3.3448 2.1024 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9857 -2.3999 -1.0080 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8333 -2.2125 1.5650 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7544 5.6547 -1.8368 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8939 -1.1326 0.5649 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1461 0.0017 1.5356 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0155 3.3001 0.1978 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2752 -0.6068 0.7086 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2820 0.0049 1.1886 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6693 -0.3545 1.7670 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5385 -1.0250 0.0609 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8541 -0.3539 2.1622 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1161 1.4612 0.6638 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1242 2.0478 0.7357 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3901 1.4498 1.2549 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0159 2.3548 0.0335 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2758 3.5132 -0.2398 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9861 -1.7758 0.0519 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8958 2.1685 2.5039 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0768 -1.0375 1.2797 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3713 2.3232 -0.3544 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2283 -1.6590 0.8938 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8314 4.6371 -0.8633 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9380 3.4408 -0.9790 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1785 4.5803 -1.2266 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3593 -2.4250 0.2795 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1195 -1.3298 -0.1701 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2146 -1.7992 -0.6273 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5572 -3.7644 0.6146 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2904 -0.7444 -0.6518 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7795 -2.6270 -0.5540 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2680 -2.5128 -1.1993 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6104 -4.4781 0.0428 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9244 6.7920 -2.0628 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4658 -3.8522 -0.8641 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1211 -1.4559 -1.5174 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6100 -3.3386 -1.4195 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7809 -2.7531 -1.9012 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6657 -0.9797 2.6663 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3736 0.4677 1.9121 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4880 -0.6511 -0.9659 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0107 -1.9686 0.1346 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8219 -1.4152 2.4293 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7699 0.2172 3.0950 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1266 1.5426 0.4495 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7711 3.9661 0.1129 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0831 2.4364 3.1880 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6132 1.5441 3.0474 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9874 1.4468 -0.1810 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4986 -0.6010 0.9944 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0211 -2.0346 1.9030 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1868 5.4901 -1.0356 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9845 3.4091 -1.2727 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5841 0.3392 0.9094 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8911 3.7830 2.9101 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0696 -0.7566 -0.8979 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8966 -4.2638 1.3184 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5670 0.2657 -0.3606 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8719 -3.1245 -0.2351 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9336 -2.0258 -1.9058 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7643 -5.5212 0.3032 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5437 7.5514 -2.5514 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1028 6.5616 -2.7496 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5708 7.2272 -1.1218 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2858 -4.4080 -1.3095 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0329 -1.0005 -1.8925 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3435 -4.3466 -1.7237 H 0 0 0 0 0 0 0 0 0 0 0 0 1 39 1 0 0 0 0 2 20 1 0 0 0 0 2 56 1 0 0 0 0 3 19 2 0 0 0 0 4 21 2 0 0 0 0 5 26 1 0 0 0 0 5 35 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 6 19 1 0 0 0 0 7 13 1 0 0 0 0 7 16 1 0 0 0 0 7 21 1 0 0 0 0 8 15 1 0 0 0 0 8 18 1 0 0 0 0 8 47 1 0 0 0 0 9 21 1 0 0 0 0 9 28 1 0 0 0 0 9 55 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 10 14 1 0 0 0 0 11 40 1 0 0 0 0 11 41 1 0 0 0 0 12 42 1 0 0 0 0 12 43 1 0 0 0 0 13 44 1 0 0 0 0 13 45 1 0 0 0 0 14 15 2 0 0 0 0 14 17 1 0 0 0 0 15 16 1 0 0 0 0 16 20 1 0 0 0 0 16 46 1 0 0 0 0 17 18 2 0 0 0 0 17 22 1 0 0 0 0 18 24 1 0 0 0 0 19 23 1 0 0 0 0 20 48 1 0 0 0 0 20 49 1 0 0 0 0 22 25 2 0 0 0 0 22 50 1 0 0 0 0 23 27 1 0 0 0 0 23 51 1 0 0 0 0 23 52 1 0 0 0 0 24 26 2 0 0 0 0 24 53 1 0 0 0 0 25 26 1 0 0 0 0 25 54 1 0 0 0 0 27 29 2 0 0 0 0 27 30 1 0 0 0 0 28 31 2 0 0 0 0 28 32 1 0 0 0 0 29 33 1 0 0 0 0 29 57 1 0 0 0 0 30 34 2 0 0 0 0 30 58 1 0 0 0 0 31 37 1 0 0 0 0 31 59 1 0 0 0 0 32 38 2 0 0 0 0 32 60 1 0 0 0 0 33 36 2 0 0 0 0 33 61 1 0 0 0 0 34 36 1 0 0 0 0 34 62 1 0 0 0 0 35 63 1 0 0 0 0 35 64 1 0 0 0 0 35 65 1 0 0 0 0 36 66 1 0 0 0 0 37 39 2 0 0 0 0 37 67 1 0 0 0 0 38 39 1 0 0 0 0 38 68 1 0 0 0 0 M END > 60192328 > 1 > 1 77 76 26 92 91 85 54 3 45 50 21 59 67 31 107 105 80 106 104 17 33 89 100 57 16 46 61 40 39 82 88 9 58 27 101 78 37 51 36 13 14 34 83 22 74 63 38 56 32 98 53 71 86 108 102 84 42 60 94 35 20 6 65 41 96 62 19 30 52 43 8 87 75 24 68 79 49 64 10 81 29 97 48 69 11 66 55 103 5 12 28 18 90 15 47 44 99 72 93 23 4 7 73 95 70 2 25 > 53 1 -0.19 10 0.16 11 0.22 12 0.22 13 0.3 14 -0.16 15 -0.33 16 0.48 18 -0.15 19 0.57 2 -0.68 20 0.28 21 0.69 22 -0.15 23 0.2 24 -0.15 25 -0.15 26 0.08 27 -0.14 28 0.12 29 -0.15 3 -0.57 30 -0.15 31 -0.15 32 -0.15 33 -0.15 34 -0.15 35 0.28 36 -0.15 37 -0.15 38 -0.15 39 0.19 4 -0.57 47 0.27 5 -0.36 50 0.15 53 0.15 54 0.15 55 0.37 56 0.4 57 0.15 58 0.15 59 0.15 6 -0.51 60 0.15 61 0.15 62 0.15 66 0.15 67 0.15 68 0.15 7 -0.66 8 0.03 9 -0.55 > 9.2 > 14 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 8 cation 1 8 donor 1 9 donor 4 6 10 11 12 rings 5 8 14 15 17 18 rings 6 17 18 22 24 25 26 rings 6 27 29 30 33 34 36 rings 6 28 31 32 37 38 39 rings 6 7 10 13 14 15 16 rings > 39 > 1 > 0 > 0 > 0 > 0 > 1 > 2 > 0396764800000001 > 113.1561 > 71.234 > 11297750 10 18343016696997142464 11386260 185 18119790651524479959 117089 54 18411703227171117703 11991303 11 17901104114349822405 12342043 65 18202559588137821896 12633046 712 17774724156716230016 131258 43 18266193887967197572 13540713 4 18199731610346730352 13617811 41 18117840134555006148 13690498 29 18340772555062874510 13757389 114 17973170530124625756 13782708 43 18060137647879596067 13785724 45 18337673139495609087 14114211 80 17617096906342109648 14556957 393 18041865942548568014 14918310 93 17916033532650994588 15198563 99 18335701611851482069 15324884 4 17843373268791620160 15420108 30 16824725575314687377 15444296 8 18411422782827997711 15484559 13 17756702301763258880 15530120 55 17899167969612222294 15705408 1 17972589159662691879 15950262 2 14420652820815260405 15979999 66 18263924496183706941 16994733 274 13768206154981535423 18365409 1 18044941173498121189 19301676 85 16755512912043260238 21365058 113 18263647423886370495 21583282 1 18053670449639537732 24180151 248 18339079401693079900 24771750 20 17033324883161283021 255183 451 18339924947794188687 3103668 31 18261667074854333093 3388396 114 17753927023178685300 4066623 53 18334859467417388028 4144715 1 18044933713778127195 6058803 2 17461989978032684442 6898599 12 18044664088056809084 70251023 43 18342178895006795122 > 751.93 17.88 8.67 2.1 1.64 13.54 0.13 -34.86 -10.7 -8.44 -6.33 2.77 0.55 5.63 > 1658.864 > 406.1 > 2 5 10 $$$$