5389099 -OEChem-04192404023D 44 47 0 0 0 0 0 0 0999 V2000 -3.1285 -1.5767 -0.3554 S 0 0 0 0 0 0 0 0 0 0 0 0 0.6356 0.9850 0.6129 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4156 0.2636 0.7519 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6174 -0.9640 0.0499 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3397 -2.3037 -0.2132 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2671 0.7772 0.2524 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7255 0.7225 0.3413 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8095 0.8255 -1.1766 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9576 2.1607 0.7882 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1441 2.1572 -1.5161 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2449 3.0170 -0.2563 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9148 -0.9548 0.4327 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6073 -1.1916 0.2415 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9197 -2.0642 0.2975 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9518 -2.4527 -0.1041 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5228 -0.1954 0.3421 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6714 -3.7416 -0.3083 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8824 -0.4620 0.0225 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2971 -0.3178 -0.2052 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6451 0.8740 0.1256 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6903 -0.3804 -0.3683 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4174 2.0432 0.2986 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4310 0.7910 -0.1914 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8048 1.9881 0.1377 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5202 0.0997 0.7610 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3522 -0.0033 -1.7243 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8641 0.8700 -1.4776 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0310 2.3868 0.7651 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5944 2.3667 1.8004 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0902 2.0019 -1.7751 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6254 2.6355 -2.3751 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7887 3.9487 -0.4428 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2411 3.2889 0.0901 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7305 0.9848 0.9588 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0657 -2.3481 -0.7483 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6654 -2.9235 0.9192 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9099 -1.7996 0.6774 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0576 -4.1284 0.6361 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4371 -3.6650 -1.0796 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9480 -4.4820 -0.6702 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1860 -1.3116 -0.6251 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9385 2.9837 0.5558 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5107 0.7643 -0.3130 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3973 2.8891 0.2713 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 2 16 2 0 0 0 0 3 7 1 0 0 0 0 3 12 1 0 0 0 0 3 34 1 0 0 0 0 4 5 1 0 0 0 0 4 16 1 0 0 0 0 4 18 1 0 0 0 0 5 15 2 0 0 0 0 6 18 2 0 0 0 0 6 20 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 25 1 0 0 0 0 8 10 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 9 11 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 11 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 15 17 1 0 0 0 0 17 38 1 0 0 0 0 17 39 1 0 0 0 0 17 40 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 20 22 2 0 0 0 0 21 23 1 0 0 0 0 21 41 1 0 0 0 0 22 24 1 0 0 0 0 22 42 1 0 0 0 0 23 24 2 0 0 0 0 23 43 1 0 0 0 0 24 44 1 0 0 0 0 M END > 5389099 > 0.8 > 1 9 6 10 7 5 4 8 2 3 > 25 1 -0.08 12 -0.04 13 0.03 14 0.14 15 0.37 16 0.62 17 0.06 18 0.44 19 0.04 2 -0.57 20 0.23 21 -0.15 22 -0.15 23 -0.15 24 -0.15 3 -0.87 34 0.4 4 -0.06 41 0.15 42 0.15 43 0.15 44 0.15 5 -0.51 6 -0.57 7 0.37 > 4.2 > 8 1 2 acceptor 1 3 cation 1 3 donor 1 5 acceptor 5 1 6 18 19 20 rings 5 4 5 13 15 16 rings 5 7 8 9 10 11 rings 6 19 20 21 22 23 24 rings > 24 > 0 > 0 > 1 > 0 > 0 > 1 > 4 > 00523B2B00000001 > 70.5404 > 40.668 > 10411042 1 17690842264056745794 10554248 39 18127116482498597205 10595046 47 18342452617831091511 10670039 82 18339934735871773044 10835480 77 18335132043728321701 11796584 16 13326848929196381925 12107183 9 17334780778103672611 12422481 6 17385435518744061845 12633257 1 15936692682858638668 12788726 201 17274546408603448849 13785724 45 17833827175696211434 13955234 65 18263645069659197818 13965767 371 18115569583298793072 14251764 75 17898019172802356852 14347332 77 9943809972020289371 14528608 73 18412826893209253637 14790565 3 18411983602198070873 14840074 17 17676774265722805277 15142526 21 18041277776536086018 15196674 1 18412822456861568667 15342168 16 18334576871179575070 15961568 22 17967818232005955677 17810953 82 18408041814700861644 17844677 252 18267590113432213297 18222031 100 8502381048390426576 18335252 114 18409443657703168996 18608769 82 18268149932803271787 18681886 176 18270675369125462674 19427546 62 18409167697101151195 20567600 9 18339936917646184796 20715895 44 18340484573569497584 21033648 144 18041270062632345615 21304253 335 18261115205140763660 21315764 268 18188203183383892037 22149856 69 18271537433675813571 23559900 14 18127406757041091395 239999 70 18129382609711907870 245318 6 17751094710609939972 2838139 119 18411131459027052725 3004659 81 18340768139925957146 335352 9 18410856560716034166 3472631 163 18267870652233037676 34797466 226 17417817291538842333 350125 39 18409445844142066098 4073 2 18113341933115724442 474 4 18260268555312018354 5104073 3 18260547814323235219 513532 50 18201728340842737036 59682541 52 16558757758630429029 6034566 193 18118706523525610704 633830 44 18411131424804977934 67856867 119 18338511937327850707 960060 61 12607404429400548728 9981440 41 18335703896431659739 9999458 23 18261956250338451694 > 471.96 14.68 3.44 0.88 11.57 1.15 -0.17 -10.64 -1.04 -3.37 -0.34 -0.88 -0.3 -0.86 > 1017.909 > 261.9 > 2 5 10 $$$$