10273497 -OEChem-10101915493D 48 49 0 1 0 0 0 0 0999 V2000 1.7144 0.6833 0.4953 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7300 0.6858 -0.4845 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0102 2.6560 1.7521 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1252 2.5719 -1.7084 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2277 3.0269 1.6922 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0978 3.0206 -1.7506 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2725 -1.5625 0.7408 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2946 -1.5672 -0.6684 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5712 -1.3453 -0.2968 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.6093 -1.3129 0.2573 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3400 0.9910 0.6944 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3569 0.9849 -0.6671 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2630 2.3260 1.4155 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1690 2.2948 -1.4163 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0440 -0.6366 0.5439 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0671 -0.6354 -0.5066 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5005 -0.8230 0.3235 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5275 -0.8136 -0.3064 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3203 0.2840 0.1039 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3482 0.2999 -0.1271 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0489 -2.1056 0.3352 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0786 -2.0950 -0.2970 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2366 -1.1739 -0.0920 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2710 -1.1492 0.0710 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6883 0.1086 -0.1038 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7199 0.1322 0.0616 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4169 -2.2811 0.1274 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4503 -2.2628 -0.1083 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3507 -0.1702 -0.5149 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3896 -0.1315 0.4342 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1109 0.2655 1.3847 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0915 0.2340 -1.3328 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9343 1.2994 0.0860 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9596 1.3145 -0.1270 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4274 -2.9809 0.5041 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4564 -2.9753 -0.4346 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2671 1.0110 -0.2688 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2993 1.0394 0.1953 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8386 -3.2824 0.1371 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8741 -3.2634 -0.1013 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0526 3.5133 2.2269 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2173 3.4146 -2.2020 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3874 -0.4922 -0.6584 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3389 0.4888 0.3599 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0479 0.3493 -1.4304 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4294 -0.4480 0.5677 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3616 0.5064 -0.4557 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1011 0.4092 1.3420 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 15 1 0 0 0 0 2 12 1 0 0 0 0 2 16 1 0 0 0 0 3 13 1 0 0 0 0 3 41 1 0 0 0 0 4 14 1 0 0 0 0 4 42 1 0 0 0 0 5 13 2 0 0 0 0 6 14 2 0 0 0 0 7 15 2 0 0 0 0 8 16 2 0 0 0 0 9 23 1 0 0 0 0 9 29 1 0 0 0 0 10 24 1 0 0 0 0 10 30 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 31 1 0 0 0 0 12 14 1 0 0 0 0 12 32 1 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 17 19 2 0 0 0 0 17 21 1 0 0 0 0 18 20 2 0 0 0 0 18 22 1 0 0 0 0 19 25 1 0 0 0 0 19 33 1 0 0 0 0 20 26 1 0 0 0 0 20 34 1 0 0 0 0 21 27 2 0 0 0 0 21 35 1 0 0 0 0 22 28 2 0 0 0 0 22 36 1 0 0 0 0 23 25 2 0 0 0 0 23 27 1 0 0 0 0 24 26 2 0 0 0 0 24 28 1 0 0 0 0 25 37 1 0 0 0 0 26 38 1 0 0 0 0 27 39 1 0 0 0 0 28 40 1 0 0 0 0 29 43 1 0 0 0 0 29 44 1 0 0 0 0 29 45 1 0 0 0 0 30 46 1 0 0 0 0 30 47 1 0 0 0 0 30 48 1 0 0 0 0 M END > 10273497 > 1 > 1 49 44 82 55 43 84 56 61 5 86 67 76 60 90 66 46 85 39 89 80 75 22 64 77 27 38 70 87 34 81 45 72 2 69 71 78 28 50 6 54 35 68 91 58 93 20 7 92 4 74 79 59 33 83 37 14 36 62 25 8 53 19 94 52 24 42 47 18 48 13 73 15 63 57 26 88 3 65 30 51 12 17 41 32 29 23 16 31 21 11 40 9 10 > 40 1 -0.43 10 -0.36 11 0.34 12 0.34 13 0.66 14 0.66 15 0.63 16 0.63 17 0.09 18 0.09 19 -0.15 2 -0.43 20 -0.15 21 -0.15 22 -0.15 23 0.08 24 0.08 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 0.28 3 -0.65 30 0.28 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.65 40 0.15 41 0.5 42 0.5 5 -0.57 6 -0.57 7 -0.57 8 -0.57 9 -0.36 > 11 > 12 1 10 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 acceptor 3 3 5 13 anion 3 4 6 14 anion 6 17 19 21 23 25 27 rings 6 18 20 22 24 26 28 rings > 30 > 0 > 2 > 0 > 0 > 0 > 1 > 1 > 009CC2D900000001 > 91.0493 > 61.023 > 10076449 9 18413672409034730960 10299344 5 18410576184196318883 11456790 92 18059587906152962227 117089 54 17972326372184423899 12166972 35 18411701023995001113 12516196 113 18273492377311715074 12592606 108 18271803558455660687 13631057 29 18409445856895300674 13673619 4 18410853261110486309 13685833 64 18411699894049473451 14251764 30 18410569587110500630 14347332 77 18117834405205646954 14955137 171 18273215330657341383 15131766 46 15121505996598804962 15439362 3 17751931468928587412 15849732 13 18272088309922348887 15927050 60 17553756662028039204 17492 89 17973728279685034187 17980427 26 17340950566706478125 18006028 8 18131349704469016898 1813 80 18040703797085951693 18335252 98 18334295349549496142 18643901 69 18411423878145046982 20157964 124 8070034380345753600 21049683 271 18334860545317054900 21267235 1 18410858758668540747 21403212 168 11023830552653995998 22224240 67 10879993553704688507 23559900 14 18189049962504650259 2838139 119 8502366724426925538 3004659 81 18334855026574080442 335352 9 18342453743244548071 3552219 110 18341060665917187728 4325135 7 18407479960201360838 437815 12 18343581845762803043 469060 322 18114750317727788592 497634 4 18340771417249806524 5219985 9 18410570686616580800 > 558.69 20.44 3.02 1.18 0.87 1.8 0 -14.14 0.29 -0.09 -0.04 -0.06 1.2 -0.09 > 1190.291 > 308.1 > 2 5 10 $$$$