60500705 -OEChem-04182421273D 54 56 0 1 0 0 0 0 0999 V2000 7.5721 1.3560 0.0617 S 0 0 0 0 0 0 0 0 0 0 0 0 -7.0821 2.3121 -1.9146 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.0534 -1.6094 1.5731 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8694 1.7763 1.4238 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4522 0.4113 -0.6119 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5789 -1.9167 0.1158 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0444 -0.8012 -0.0677 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6936 -0.7892 -0.5311 N 0 0 0 0 0 0 0 0 0 0 0 0 7.4044 2.7447 -0.9195 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3971 -0.4828 -0.1404 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5092 -2.6777 -0.5108 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9329 0.0143 0.4313 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8688 -2.2542 0.0496 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8759 -2.3675 -0.3872 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3474 -0.2917 -0.0374 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0325 -3.8633 -0.1392 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9384 -1.5573 0.3518 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2756 -0.6943 -0.9977 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7182 0.6181 0.9528 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5747 -0.1873 -0.9675 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0174 1.1249 0.9832 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9457 0.7223 0.0229 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7621 0.0847 -0.2188 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4120 0.7825 -1.2370 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1648 0.2492 1.1066 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4647 1.6447 -0.9297 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2172 1.1117 1.4138 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8674 1.8092 0.3957 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9924 2.7304 0.7285 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4313 -0.2746 -1.2187 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1751 0.1255 0.3331 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4330 -3.7501 -0.3069 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5023 -2.5445 -1.6011 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0588 1.0634 0.1353 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9006 -0.0286 1.5277 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9487 -2.5419 1.1061 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6472 -2.8027 -0.4934 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9522 -2.1972 -1.4692 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7268 -4.1486 0.8744 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0866 -4.1499 -0.2376 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4775 -4.4689 -0.8628 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0017 -1.3899 -1.7868 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0256 0.9438 1.7237 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4708 -0.8455 -1.5221 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2786 -0.5072 -1.7307 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2838 1.8346 1.7614 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1082 0.6642 -2.2738 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7122 -0.2555 1.9483 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5199 1.2314 2.4509 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4442 3.6619 -0.4584 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8415 2.7274 -1.8490 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6831 3.7704 0.5828 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8585 2.5233 0.0910 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3189 2.6156 1.7676 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 2 0 0 0 0 1 5 2 0 0 0 0 1 9 1 0 0 0 0 1 22 1 0 0 0 0 2 26 1 0 0 0 0 3 17 2 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 6 14 1 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 7 15 1 0 0 0 0 8 17 1 0 0 0 0 8 23 1 0 0 0 0 8 44 1 0 0 0 0 9 50 1 0 0 0 0 9 51 1 0 0 0 0 10 12 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 13 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 14 38 1 0 0 0 0 15 18 2 0 0 0 0 15 19 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 18 20 1 0 0 0 0 18 42 1 0 0 0 0 19 21 2 0 0 0 0 19 43 1 0 0 0 0 20 22 2 0 0 0 0 20 45 1 0 0 0 0 21 22 1 0 0 0 0 21 46 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 24 26 1 0 0 0 0 24 47 1 0 0 0 0 25 27 2 0 0 0 0 25 48 1 0 0 0 0 26 28 2 0 0 0 0 27 28 1 0 0 0 0 27 49 1 0 0 0 0 28 29 1 0 0 0 0 29 52 1 0 0 0 0 29 53 1 0 0 0 0 29 54 1 0 0 0 0 M END > 60500705 > 1 > 1 81 22 114 131 38 49 88 15 105 122 89 39 67 30 82 56 77 73 6 42 111 74 33 71 93 78 64 70 7 80 86 79 85 69 83 90 40 103 18 11 94 14 91 60 9 44 48 112 104 98 125 109 110 99 72 128 5 127 34 113 76 47 53 12 107 36 106 96 25 41 10 32 51 102 45 121 23 63 68 35 120 66 50 17 28 62 92 129 75 16 130 24 95 2 87 117 37 65 118 26 52 126 119 20 29 132 108 116 43 115 21 124 97 123 31 13 46 8 57 100 101 55 54 19 3 27 58 4 61 59 84 > 38 1 1.45 10 0.27 11 0.27 12 0.37 13 0.37 14 0.33 15 0.1 17 0.57 18 -0.15 19 -0.15 2 -0.19 20 -0.15 21 -0.15 22 -0.01 23 0.12 24 -0.15 25 -0.15 26 0.19 27 -0.15 28 -0.14 29 0.14 3 -0.57 4 -0.65 42 0.15 43 0.15 44 0.37 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.65 50 0.42 51 0.42 6 -0.81 7 -0.84 8 -0.55 9 -0.98 > 7.2 > 10 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 cation 1 7 cation 1 8 donor 1 9 donor 6 15 18 19 20 21 22 rings 6 23 24 25 26 27 28 rings 6 6 7 10 11 12 13 rings > 29 > 0 > 1 > 0 > 0 > 0 > 1 > 3 > 039B2AE100000001 > 73.8183 > 50.766 > 10 15 17894914018794247449 10554248 39 17917999335030149382 10669705 176 18272368693724425191 10835480 77 18131069368418184514 10930396 42 16660364771743637789 11273773 42 17703514299333946833 11297750 10 17413019156440978403 11421887 103 18262224531139531445 11475781 23 18273220807215196614 12166972 35 12751227126024858387 12218070 45 14274034263695481889 125118 31 18336266847213287932 13248334 5 17980483365177239735 13530399 1 17968666051237241940 13668630 136 10735872859538651461 13690498 29 16915642874294052015 14123256 34 9511456736675039519 14211702 104 9222689799071129784 14856354 85 16443350922293334067 14931854 50 17561368365698571552 15183329 4 16343703214038099493 15350500 55 17822847577472181157 15510800 12 10087633832100831197 15530120 55 15696283387435966509 1577012 14 18410849954112457371 15778101 99 18411139172999670158 15803439 3 16559029393916446495 16126227 98 18411703184363290967 17093844 174 18340484586158838042 1768 4 18340776970943220537 17780758 139 12829481537843351511 18643901 69 11600007648627952563 19246450 95 11603091710398934463 20105231 36 12901541318320333448 20621476 66 18408042931149258772 21033648 144 18337388245999393591 21033648 29 18187373116355779343 21095123 293 17749116616915527268 21150785 3 14836405843829991512 21298829 104 18413109454723383069 21756936 100 17894911850026083043 22149856 69 12035724280772341190 22288116 15 17131823301306560935 23522609 53 17605565551476783220 23559900 14 17846216721988676578 23576562 1 16701162239652365208 249057 25 17314516022183330143 270888 7 18412262814059455875 2748736 6 18411694375021558353 2835820 40 18047757285129160564 2838139 119 18268984307314316847 3862424 121 13756636016515014869 3918712 181 18412821361170791457 393628 179 18270949202743723033 393628 194 18411986849785002317 406291 66 8934998161683171369 4330586 98 14548153528896031661 4516262 110 18198622139248917925 504579 68 15482674584722098360 504843 32 18272651290025730239 5385378 56 18261674766238926707 54039377 194 9079113371275698496 5470011 282 12751233722725178008 5718773 13 9367348123988567452 6086070 43 17560794472553939626 6327066 14 18411980252466543063 6328613 192 18341615940468294568 636775 8 9223237381926673208 6691757 9 16298385803366055011 9896288 288 11170450432518648527 999808 66 7997972375276270449 > 555.85 25.92 3.29 1.24 10.52 1.77 0.04 -28.57 1.35 -2.66 0.15 -0.99 -0.51 0.91 > 1166.894 > 317.6 > 2 5 10 $$$$