60167854 -OEChem-04252400143D 56 60 0 0 0 0 0 0 0999 V2000 7.7123 4.1664 -0.4936 F 0 0 0 0 0 0 0 0 0 0 0 0 9.1986 2.5941 -0.2785 F 0 0 0 0 0 0 0 0 0 0 0 0 8.2917 3.4889 1.4835 F 0 0 0 0 0 0 0 0 0 0 0 0 -9.5178 1.6586 1.7036 F 0 0 0 0 0 0 0 0 0 0 0 0 -9.6734 -0.4473 1.2089 F 0 0 0 0 0 0 0 0 0 0 0 0 -8.0766 0.2454 2.5119 F 0 0 0 0 0 0 0 0 0 0 0 0 0.3672 -1.0461 -0.2532 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6482 -0.4966 -0.0752 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3130 -2.2220 0.1665 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.4847 1.0928 -0.9639 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0049 0.3270 -0.3596 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4987 0.4616 -0.4659 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7132 -1.4648 -0.1086 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9984 -2.8238 -0.0110 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3539 -3.1635 0.1296 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2702 0.7109 -0.6631 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9081 -0.9399 0.0622 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1413 0.1699 -1.6691 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2418 0.8780 0.6387 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5271 0.2946 -1.7677 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6275 1.0027 0.5401 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9408 0.0623 0.1029 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7078 0.8405 -0.7654 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0040 -3.8167 -0.0484 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6783 -4.5142 0.2303 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3566 -5.1587 0.0544 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2184 -0.2328 -0.3730 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6637 1.3287 0.6177 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6954 -5.5075 0.1939 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5090 0.6365 0.3527 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9417 2.0047 0.1812 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2935 1.1705 -1.9826 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2189 0.7383 -0.3339 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6642 2.2999 0.6570 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8796 0.7733 0.2021 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0113 3.0428 0.2233 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6737 1.2835 -2.0287 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7705 0.5624 1.3806 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4545 0.7873 -1.2439 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3565 0.8925 0.5089 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3229 -1.6572 0.1707 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5728 -0.1614 -2.5342 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7533 1.1128 1.5807 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9870 0.0285 -2.7154 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1606 1.3591 1.4172 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0507 -3.5898 -0.1693 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7190 -4.8135 0.3400 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4635 -1.2068 -0.7897 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6810 1.5871 1.0050 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5922 -5.9291 0.0229 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9793 -6.5529 0.2741 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0978 0.3484 1.3141 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7271 1.3709 -2.8854 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2067 0.4892 -0.7114 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4398 3.2832 1.0619 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1794 1.5458 -2.9522 H 0 0 0 0 0 0 0 0 0 0 0 0 1 36 1 0 0 0 0 2 36 1 0 0 0 0 3 36 1 0 0 0 0 4 38 1 0 0 0 0 5 38 1 0 0 0 0 6 38 1 0 0 0 0 7 11 1 0 0 0 0 7 13 1 0 0 0 0 7 41 1 0 0 0 0 8 13 2 0 0 0 0 8 17 1 0 0 0 0 9 15 1 0 0 0 0 9 17 2 0 0 0 0 10 35 2 0 0 0 0 10 37 1 0 0 0 0 11 12 1 0 0 0 0 11 39 1 0 0 0 0 11 40 1 0 0 0 0 12 18 2 0 0 0 0 12 19 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 24 2 0 0 0 0 15 25 2 0 0 0 0 16 20 2 0 0 0 0 16 21 1 0 0 0 0 16 23 1 0 0 0 0 17 22 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 44 1 0 0 0 0 21 45 1 0 0 0 0 22 27 2 0 0 0 0 22 28 1 0 0 0 0 23 30 2 0 0 0 0 23 32 1 0 0 0 0 24 26 1 0 0 0 0 24 46 1 0 0 0 0 25 29 1 0 0 0 0 25 47 1 0 0 0 0 26 29 2 0 0 0 0 26 50 1 0 0 0 0 27 33 1 0 0 0 0 27 48 1 0 0 0 0 28 34 2 0 0 0 0 28 49 1 0 0 0 0 29 51 1 0 0 0 0 30 35 1 0 0 0 0 30 52 1 0 0 0 0 31 33 2 0 0 0 0 31 34 1 0 0 0 0 31 36 1 0 0 0 0 32 37 2 0 0 0 0 32 53 1 0 0 0 0 33 54 1 0 0 0 0 34 55 1 0 0 0 0 35 38 1 0 0 0 0 37 56 1 0 0 0 0 M END > 60167854 > 1 > 1 35 5 9 33 26 18 32 31 29 28 23 25 30 21 37 36 19 3 34 8 11 22 13 20 14 24 17 2 10 12 27 7 16 15 4 6 > 50 1 -0.34 10 -0.62 11 0.51 12 -0.14 13 0.41 15 0.31 17 0.62 18 -0.15 19 -0.15 2 -0.34 20 -0.15 21 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.34 30 -0.15 31 -0.14 32 -0.15 33 -0.15 34 -0.15 35 0.17 36 1.16 37 0.16 38 1.16 4 -0.34 41 0.4 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.34 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 6 -0.34 7 -0.87 8 -0.62 9 -0.62 > 7 > 9 1 10 acceptor 1 7 donor 3 7 8 13 cation 3 8 9 17 cation 6 10 23 30 32 35 37 rings 6 12 16 18 19 20 21 rings 6 14 15 24 25 26 29 rings 6 22 27 28 31 33 34 rings 6 8 9 13 14 15 17 rings > 38 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 039616AE00000001 > 115.6478 > 45.845 > 10165383 225 18407759240881968790 10209105 3 9655037549505882724 10411042 1 17762331415474270710 10952577 141 17969515986594116340 11181472 205 17914334577113029669 11411753 3 17678731233685729879 12013929 94 18271243928838831311 12144603 126 17989210314052861697 13008946 119 18271516624611901466 13008946 62 18119548745527540908 13947947 74 18131347549208578184 14400156 413 18265034852209273621 14415360 78 18270398429343949712 15064981 194 17843968280375550060 15152005 77 11531022081278139528 15328684 2 17202486594389416315 15347591 1 18194683662353666857 15419008 91 17677039132931154117 15510794 2 17967813796443577951 15664458 14 18341885355204226071 15685185 35 18269834384226887488 15890870 6 18410291450362998908 16992787 43 18341895190741948161 18365409 1 18268425918289623822 18393751 57 18260541251934673884 19302320 297 17968653930712795076 19315958 150 18409172082890092227 19319366 153 18342728594902043230 20505436 4 18060414737742060694 21033648 29 18267573784436169608 21772528 278 18341040921836354446 21781055 127 16128380315874588263 22149856 69 18116164272844150213 22899556 10 18262794203290959194 23522609 53 17703236101074209809 23528521 120 18114727284846881253 23729398 52 18194121820850552262 23729417 116 16829819016572358718 23845131 108 18334853940079911970 24771750 20 17605859111948873973 4073 2 18408601474725340271 4112364 45 17894897517762395386 4149490 64 18260266313323948162 437795 160 15791734131169041545 4403749 210 18264208191616727258 44880568 143 17023471816415525213 4516262 110 18411688885816133844 4760202 70 18272076224512171415 5109719 28 18409728460826112780 5758199 1 18413668032410341372 58083652 198 18267576906877237465 6057620 51 18272082804006260173 9961470 85 17910382124716646208 > 718.46 31.53 5.51 1.4 38.24 8.18 0.04 -33.36 7.26 -17.14 0.61 4.26 -0.67 1.19 > 1609.461 > 380.6 > 2 5 10 $$$$