39967685 -OEChem-05251302333D 40 43 0 0 0 0 0 0 0999 V2000 -0.6607 3.8638 -0.5251 S 0 0 0 0 0 0 0 0 0 0 0 0 0.6781 0.6556 -2.4088 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4268 1.4138 -0.7084 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6989 -0.1434 -1.6363 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3287 -1.0240 0.6492 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6756 -0.4153 -0.2920 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7758 -0.1856 -0.1653 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4041 -0.7988 -0.6227 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7085 -1.2309 0.5076 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3443 0.0886 -1.5545 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5276 -1.2914 -0.0420 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3111 1.2002 -0.2449 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7783 -1.0112 -0.7504 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9902 -1.3403 0.0991 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4134 -1.8867 1.5220 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4683 2.3299 0.2112 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4692 -1.6659 0.2675 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7878 -2.1033 1.4026 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7615 -2.0016 -0.8568 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6066 -0.7258 1.1890 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5014 2.3441 1.1895 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1491 -2.0484 -0.7227 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9943 -0.7728 1.3233 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7654 -1.4339 0.3673 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0941 3.6313 1.3366 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5549 4.5518 0.4651 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2066 0.1705 -2.4582 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0595 -2.2747 -0.0516 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3160 -0.6732 -1.6320 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8958 -2.2334 2.4131 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5381 -1.8355 0.1768 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3268 -2.6135 2.1957 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2951 -2.4846 -1.7120 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0226 -0.2114 1.9484 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7710 1.4908 1.7976 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7497 -2.5631 -1.4670 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4743 -0.2956 2.1727 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8458 -1.4706 0.4719 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8726 3.8713 2.0490 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8159 5.5958 0.3635 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 26 1 0 0 0 0 2 10 2 0 0 0 0 3 12 2 0 0 0 0 4 8 1 0 0 0 0 4 10 1 0 0 0 0 4 27 1 0 0 0 0 5 6 2 0 0 0 0 5 9 1 0 0 0 0 6 7 1 0 0 0 0 6 10 1 0 0 0 0 7 11 2 0 0 0 0 7 12 1 0 0 0 0 8 9 1 0 0 0 0 8 13 2 0 0 0 0 9 15 2 0 0 0 0 11 14 1 0 0 0 0 11 28 1 0 0 0 0 12 16 1 0 0 0 0 13 17 1 0 0 0 0 13 29 1 0 0 0 0 14 19 2 0 0 0 0 14 20 1 0 0 0 0 15 18 1 0 0 0 0 15 30 1 0 0 0 0 16 21 2 0 0 0 0 17 18 2 0 0 0 0 17 31 1 0 0 0 0 18 32 1 0 0 0 0 19 22 1 0 0 0 0 19 33 1 0 0 0 0 20 23 2 0 0 0 0 20 34 1 0 0 0 0 21 25 1 0 0 0 0 21 35 1 0 0 0 0 22 24 2 0 0 0 0 22 36 1 0 0 0 0 23 24 1 0 0 0 0 23 37 1 0 0 0 0 24 38 1 0 0 0 0 25 26 2 0 0 0 0 25 39 1 0 0 0 0 26 40 1 0 0 0 0 M END > 39967685 > 0.8 > 1 4 26 21 45 32 52 15 30 47 12 53 51 36 6 39 25 10 46 44 3 49 38 5 11 16 29 9 34 8 48 14 33 18 2 28 40 27 19 50 13 17 23 37 20 31 7 43 24 35 41 42 22 54 > 40 1 -0.08 10 0.63 11 -0.18 12 0.64 13 -0.15 14 0.03 15 -0.15 16 -0.05 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.11 27 0.37 28 0.15 29 0.15 3 -0.57 30 0.15 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 -0.55 40 0.15 5 -0.63 6 0.44 7 0.03 8 0.12 9 0.18 > 4 > 8 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 acceptor 5 1 16 21 25 26 rings 6 14 19 20 22 23 24 rings 6 4 5 6 8 9 10 rings 6 8 9 13 15 17 18 rings > 26 > 0 > 0 > 1 > 0 > 0 > 1 > 3 > 0261DBC500000001 > 77.4701 > 40.629 > 11265709 11 18411980269171489439 11552529 35 18053109703168122154 11578080 2 17987540176389420644 11763715 3 18268409391534588140 11963148 33 17107917431570395535 12160290 23 17837179916991841189 12236239 1 18131063857252996454 12516196 113 18410295795941325386 12553582 1 18410295804642139963 12788726 201 18270107028544706642 13009979 54 18128250276302290350 13134695 92 18341612560413162455 13140716 1 18336549420667723248 133893 2 17900560990034089157 13583140 156 17606987232712360890 13590594 115 18410566289256327177 14178342 30 18052540169093412274 14347332 77 18193268814084970622 14466204 15 18336538435000645129 14739800 52 16734955523858525449 14787075 74 18269266877412872420 15042514 8 18265894855148336945 15163728 17 9151174293929052825 15439362 3 18122346766297256465 15927050 60 17687462365079924990 17492 89 18267303330135095786 17980427 26 17831305999363925916 1813 80 18260823791535947943 18222031 100 18187649080942027847 200 152 17988923387781522079 20600515 1 17895183398736993971 20642791 105 18128822030506301485 20832881 197 18343021086685756211 21133665 82 17541090971367562172 21304303 282 17547316826018087805 2132832 1 18131066065456679804 2297311 6 18262509403444739878 23366157 5 18123748647843460181 23419403 2 18126312803211344629 23557571 272 18042391586120695526 23559900 14 17560239103523542367 23845131 108 17252292610710887313 244849 19 17984451597367326621 314173 85 18334573564023575959 3411729 13 17897725357935854288 345986 75 18129674109089208842 4058900 60 17692797203977812492 4409770 3 18053388974774076805 463206 1 18342739581096531747 469060 322 18263350538007586426 474 4 17761495794819965297 5171179 24 18337408049766859309 5895379 119 16952497322560963617 6086070 43 18337968839678128917 6371380 46 18272937129352987459 7164475 11 18268706289601942338 7471813 234 18412823564488189228 9841814 1 18263071141853016335 > 517.22 10.47 4.41 1.53 3.24 7.42 0.26 -12.88 -1.84 -0.61 -1.08 -0.63 -0.02 -0.55 > 1137.577 > 277.5 > 2 5 10 $$$$