46843925 -OEChem-04242403563D 43 46 0 1 0 0 0 0 0999 V2000 1.2456 0.7093 -1.4464 S 0 0 0 0 0 0 0 0 0 0 0 0 3.2779 -1.3594 -0.0096 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2073 -0.8640 2.2999 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3938 0.4742 1.2704 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0567 -3.5002 -1.7835 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5456 0.9688 -0.1864 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0167 1.1087 1.2432 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7358 1.5465 0.3785 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9168 0.1324 1.6313 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4955 -0.2561 1.8969 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0245 1.7997 -0.8135 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6382 -0.0819 -0.3014 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3618 -0.9448 0.8825 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8451 2.3596 0.6797 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4091 2.8654 -1.6447 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9673 -0.0225 -0.6507 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2111 3.4208 -0.1498 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8098 -1.8971 0.0256 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4889 3.6782 -1.3076 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7187 -0.6322 0.7962 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4550 -1.3486 -0.5685 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6144 -2.5369 -0.9173 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3891 -2.1239 -0.1746 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5232 -1.2718 -0.1468 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9711 -2.2243 -1.0034 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0186 1.9261 -0.4434 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8366 0.9858 1.9640 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6526 2.1301 1.4148 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0622 0.4156 2.5507 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1073 -1.0275 2.5736 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4255 2.2256 1.5876 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1179 3.0649 -2.5757 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5178 0.8643 -0.9302 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0582 4.0475 0.1134 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7533 -2.1464 0.0942 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7749 4.5000 -1.9572 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1635 0.1058 1.4582 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4578 -1.6959 -0.7709 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2639 -3.1786 0.0222 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5796 -1.0285 -0.2138 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6086 -2.7158 -1.7339 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0729 -3.7264 -1.7227 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6396 -3.9634 -2.4678 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 11 1 0 0 0 0 2 12 1 0 0 0 0 2 23 1 0 0 0 0 3 9 2 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 5 22 1 0 0 0 0 5 42 1 0 0 0 0 5 43 1 0 0 0 0 6 7 1 0 0 0 0 6 12 1 0 0 0 0 6 26 1 0 0 0 0 7 9 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 8 11 1 0 0 0 0 8 14 2 0 0 0 0 10 13 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 15 2 0 0 0 0 12 16 2 0 0 0 0 13 18 2 0 0 0 0 13 20 1 0 0 0 0 14 17 1 0 0 0 0 14 31 1 0 0 0 0 15 19 1 0 0 0 0 15 32 1 0 0 0 0 16 21 1 0 0 0 0 16 33 1 0 0 0 0 17 19 2 0 0 0 0 17 34 1 0 0 0 0 18 22 1 0 0 0 0 18 35 1 0 0 0 0 19 36 1 0 0 0 0 20 24 2 0 0 0 0 20 37 1 0 0 0 0 21 23 2 0 0 0 0 21 38 1 0 0 0 0 22 25 2 0 0 0 0 23 39 1 0 0 0 0 24 25 1 0 0 0 0 24 40 1 0 0 0 0 25 41 1 0 0 0 0 M END > 46843925 > 0.8 > 3 66 40 30 16 56 22 52 32 17 58 69 62 50 68 57 51 34 70 31 67 47 59 12 21 48 41 7 49 60 19 63 4 18 54 43 64 20 5 46 29 2 53 15 61 14 55 23 1 28 6 35 38 13 42 44 65 45 9 26 24 37 39 25 27 11 36 10 33 8 > 38 1 -0.33 10 0.44 11 0.1 12 -0.04 13 -0.14 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.28 20 -0.15 21 -0.15 22 0.1 23 -0.01 24 -0.15 25 -0.15 3 -0.57 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.48 40 0.15 41 0.15 42 0.4 43 0.4 5 -0.9 6 0.41 7 0.06 8 0.12 9 0.57 > 3.8 > 8 1 2 acceptor 1 3 acceptor 1 5 cation 1 5 donor 5 2 12 16 21 23 rings 6 13 18 20 22 24 25 rings 6 8 11 14 15 17 19 rings 7 1 4 6 7 8 9 11 rings > 25 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 02CAC81500000003 > 88.6266 > 40.606 > 104564 63 18260823770314312657 10871710 139 18260836946999689579 11552529 35 18271811185789719696 11578080 2 18201990032762739192 12035759 4 17749664095605073385 12160290 23 18116412770587553057 12422481 6 17978825348933290073 12633257 1 17059515009268312771 12788726 201 18260259724827615928 13004483 165 18410851087909535511 13681431 1 17900537092767696597 13911987 19 16670254010292188988 14251751 93 18044096761256983928 14251757 17 15864341519073761174 14840074 17 18268169654454194990 14910302 57 18272922822009621170 14955137 171 18264222460019850139 15849732 13 18411149039261735969 17357779 13 17894916256324547876 1813 80 18263072374392533979 20602899 9 17985540057691068457 20626108 58 17914611906834259815 20775530 9 17984413302796181438 22620623 9 18337390435525385400 22907989 373 18191573177822327629 229495 10 17487879310611556880 23419403 2 17560218306658808528 23559900 14 17631728399613870690 25222932 49 15189081048891441055 26353 1 18116139155300403565 3027735 51 18200306607282581111 340366 18 18196085767365128311 376196 1 11626383445717788136 38695281 34 17471006982581892229 44062 13 18120379753080332094 46194498 28 17537141911640141551 463206 1 18265337389789693838 6913067 236 18267011946784462360 70251023 43 18336546105073711954 81228 2 18260264170224873185 > 496.64 8.54 4.04 1.75 8.66 1.85 0.37 -6.98 -1.76 -3.79 -2.26 -0.4 -0.07 -0.52 > 1074.603 > 271.9 > 2 5 10 $$$$