60230854 -OEChem-04192410203D 55 59 0 1 0 0 0 0 0999 V2000 -1.2209 -0.3496 -3.0748 S 0 0 0 0 0 0 0 0 0 0 0 0 1.0528 0.3907 0.9473 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.5544 0.5500 -0.3664 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.4389 -0.1997 1.9209 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6342 -0.7824 0.1717 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1151 -3.2652 0.1576 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7675 0.0616 -1.3583 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5353 -0.0441 -0.5272 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0064 -2.0417 -0.2466 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0742 -0.8093 -0.1115 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6745 -3.2386 0.4388 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7425 -2.0055 0.5751 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9973 0.3580 -0.4841 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5698 1.6834 -0.0252 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7513 -4.4050 0.8153 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4974 0.2826 -0.1927 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5988 2.7707 -0.8985 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0679 1.8163 1.2707 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1260 3.9909 -0.4758 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5952 3.0365 1.6936 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6346 -0.0856 -1.4838 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6243 4.1238 0.8202 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7855 -0.2342 -1.0827 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9720 -0.2384 -0.2767 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8164 -0.4166 -2.4494 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1834 0.1913 -0.8239 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2973 0.1694 -0.0100 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2314 -0.2585 1.2963 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9048 -0.6756 1.0579 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0479 -0.6881 1.8606 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2725 0.3129 0.8617 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9499 -2.0877 0.0386 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0600 -2.1660 -1.3370 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2516 -0.8730 -1.1947 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6039 0.0814 0.2369 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4874 -3.1964 1.5205 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2075 -4.1570 0.0624 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8039 -2.0135 0.2983 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6896 -1.8823 1.6654 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1711 0.2809 -1.5670 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3100 -5.3453 0.4666 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6539 -4.3620 1.9062 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8173 -4.4467 0.5658 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2117 2.6805 -1.9100 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0357 1.0001 1.9873 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2614 -0.0114 -2.2439 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1479 4.8378 -1.1555 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9772 3.1422 2.7047 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0333 5.0744 1.1500 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6536 -0.5942 -3.1101 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2760 0.5516 -1.8431 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9658 -1.0165 1.4890 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0006 -1.0253 2.8898 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0742 -0.4083 0.6657 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7211 1.2563 1.1935 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 1 25 1 0 0 0 0 2 16 2 0 0 0 0 3 27 1 0 0 0 0 3 31 1 0 0 0 0 4 28 1 0 0 0 0 4 31 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 5 13 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 6 15 1 0 0 0 0 7 16 1 0 0 0 0 7 21 1 0 0 0 0 7 46 1 0 0 0 0 8 21 2 0 0 0 0 8 23 1 0 0 0 0 9 11 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 12 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 14 1 0 0 0 0 13 16 1 0 0 0 0 13 40 1 0 0 0 0 14 17 2 0 0 0 0 14 18 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 17 19 1 0 0 0 0 17 44 1 0 0 0 0 18 20 2 0 0 0 0 18 45 1 0 0 0 0 19 22 2 0 0 0 0 19 47 1 0 0 0 0 20 22 1 0 0 0 0 20 48 1 0 0 0 0 22 49 1 0 0 0 0 23 24 1 0 0 0 0 23 25 2 0 0 0 0 24 26 2 0 0 0 0 24 29 1 0 0 0 0 25 50 1 0 0 0 0 26 27 1 0 0 0 0 26 51 1 0 0 0 0 27 28 2 0 0 0 0 28 30 1 0 0 0 0 29 30 2 0 0 0 0 29 52 1 0 0 0 0 30 53 1 0 0 0 0 31 54 1 0 0 0 0 31 55 1 0 0 0 0 M END > 60230854 > 1 > 1 68 33 55 72 9 81 79 57 45 76 8 42 60 75 18 73 21 80 83 70 48 51 27 46 56 40 43 36 11 69 71 78 52 66 74 10 34 58 2 53 13 77 5 63 23 26 38 4 50 20 49 44 59 16 67 54 22 24 12 25 65 82 7 6 62 47 61 14 17 19 39 37 32 35 31 15 3 30 64 28 29 41 > 41 1 -0.08 10 0.27 11 0.27 12 0.27 13 0.47 14 -0.14 15 0.27 16 0.57 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 0.44 22 -0.15 23 0.17 24 0.05 25 -0.11 26 -0.15 27 0.08 28 0.08 29 -0.15 3 -0.36 30 -0.15 31 0.56 4 -0.36 44 0.15 45 0.15 46 0.37 47 0.15 48 0.15 49 0.15 5 -0.81 50 0.15 51 0.15 52 0.15 53 0.15 6 -0.81 7 -0.49 8 -0.57 9 0.27 > 7.8 > 11 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 cation 1 6 cation 1 7 donor 5 1 8 21 23 25 rings 5 3 4 27 28 31 rings 6 14 17 18 19 20 22 rings 6 24 26 27 28 29 30 rings 6 5 6 9 10 11 12 rings > 31 > 0 > 1 > 0 > 0 > 0 > 1 > 5 > 03970CC600000001 > 81.2948 > 55.98 > 10554248 39 17632573825936443333 10670039 82 15912789248563297361 11049842 53 16630814309471209654 11331351 85 17631446758120001782 11475781 23 13686300166958535541 12342043 65 17895192134837916830 12596602 18 18272092751229704283 12616971 3 17988917877322144399 13402501 40 17604437297137526211 13533116 47 18408606950328094562 13540713 5 17773294915710983302 13673619 4 17968381122219977750 13782708 43 17894625933673516243 13955234 65 18409725188772813120 14347329 18 15697455423701141281 14347424 109 18411983542295330233 14840074 17 17774451593828546745 14950920 106 18413114948302825755 15131766 46 18056187214581883245 15183329 4 15266798696707950705 15238133 3 16487253283381430110 15328829 1 17704357680322943666 15348495 7 18261678159732056275 15392192 104 17751371787882282913 15475509 35 17168410577049465498 15575132 122 17560815342222264409 1577012 14 17561083648749597645 15840311 113 17203321222561864530 16992779 147 18270681007990514440 16992787 43 18411140252233447244 19309040 13 18127128795710898636 19319366 153 18200311155805732960 1979834 28 18041561450636766180 20505436 4 17987237923025219332 20721686 146 13613938043071675730 21049683 271 18261116232624176638 21130935 74 18335427894018679043 21585480 29 18045791349579359699 21781055 127 16056334855271797406 21814621 53 18186800254208481361 21927370 108 18196364811738580594 22033318 11 17914918455534509753 22122407 14 18201169793025280113 23081809 10 17775279500303129557 23559900 14 17603590715911577047 244849 19 17896579748587055812 249057 25 17560501972501032325 25147074 1 17631717378717207142 3178227 256 18408037430155982752 3552219 110 17845648137687340970 397830 11 18115310111217617113 44249763 50 12607103120333294013 4516262 110 18268701882728652980 46194498 28 17312825957696238454 5104073 3 18059002999166563223 5385378 56 18339073895950922096 563151 74 18340207508938091888 57527293 21 17241881197984247044 58260988 587 18188779461090435092 5912855 24 18127965523822941591 5951187 136 15482382171017515040 6058803 2 17629174256147531278 6700243 42 15575834985068274934 86090 222 17677058936276984050 9962374 69 18339347622036737926 > 604.28 20.65 4.19 2 34.79 0.29 0.99 -1.57 -10.11 -15.58 -1.45 2.31 0.07 0.01 > 1310.509 > 334.5 > 2 5 10 $$$$