60258686 -OEChem-04262401023D 49 51 0 0 0 0 0 0 0999 V2000 3.6337 1.5059 -0.3612 S 0 0 0 0 0 0 0 0 0 0 0 0 4.4889 1.9571 0.7148 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9367 1.8241 -1.7396 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9135 -0.1144 0.9270 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0195 1.9754 -0.0252 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8361 0.9915 0.1414 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2941 -2.3975 0.3119 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8342 2.2264 0.5308 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2241 2.3369 1.6301 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2439 2.4879 -0.8560 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5028 1.5650 1.3116 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0366 1.6969 -1.1108 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5167 0.8901 0.5639 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4772 -0.2473 -0.2294 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1514 -1.0045 -1.3547 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6764 -0.8751 1.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7895 -0.0490 0.0378 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0249 -2.3895 -1.2503 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5498 -2.2602 1.1044 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2242 -3.0175 -0.0208 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0874 0.1860 -0.4021 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4457 -1.3471 0.3798 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0888 -4.4986 0.0906 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9892 -0.8691 -0.4853 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5376 1.5569 -0.7886 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5469 -2.1305 -0.1201 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5881 2.9987 0.7360 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1783 1.9959 2.5917 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4819 3.3971 1.7545 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0154 3.5587 -0.9390 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9733 2.2592 -1.6421 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3240 0.4893 1.3470 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2416 1.8079 2.0833 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4407 2.0089 -2.0790 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8123 0.6268 -1.1607 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1651 1.9127 -0.1349 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9886 -0.5365 -2.3214 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9298 -0.3060 1.8900 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7714 -2.9689 -2.1342 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7087 -2.7380 2.0675 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4712 -1.6499 0.7334 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0531 -4.9794 -0.1014 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7438 -4.7900 1.0885 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3555 -4.8833 -0.6264 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0099 -0.7263 -0.8233 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4554 2.2427 0.0612 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9402 1.9367 -1.6241 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5850 1.5643 -1.1102 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2113 -2.9871 -0.1670 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 2 0 0 0 0 1 5 1 0 0 0 0 1 14 1 0 0 0 0 4 13 2 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 6 13 1 0 0 0 0 6 17 1 0 0 0 0 6 36 1 0 0 0 0 7 22 2 0 0 0 0 7 26 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 13 1 0 0 0 0 8 27 1 0 0 0 0 9 11 1 0 0 0 0 9 28 1 0 0 0 0 9 29 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 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 14 15 2 0 0 0 0 14 16 1 0 0 0 0 15 18 1 0 0 0 0 15 37 1 0 0 0 0 16 19 2 0 0 0 0 16 38 1 0 0 0 0 17 21 2 0 0 0 0 17 22 1 0 0 0 0 18 20 2 0 0 0 0 18 39 1 0 0 0 0 19 20 1 0 0 0 0 19 40 1 0 0 0 0 20 23 1 0 0 0 0 21 24 1 0 0 0 0 21 25 1 0 0 0 0 22 41 1 0 0 0 0 23 42 1 0 0 0 0 23 43 1 0 0 0 0 23 44 1 0 0 0 0 24 26 2 0 0 0 0 24 45 1 0 0 0 0 25 46 1 0 0 0 0 25 47 1 0 0 0 0 25 48 1 0 0 0 0 26 49 1 0 0 0 0 M END > 60258686 > 0.8 > 1 109 33 107 120 68 93 105 110 67 48 39 90 2 37 113 114 116 32 117 53 95 119 61 27 22 41 55 31 44 91 121 36 28 102 3 100 76 112 111 13 62 63 38 4 49 115 71 83 14 103 8 25 69 85 89 15 23 16 88 79 87 94 75 52 101 118 10 92 98 54 78 56 80 77 65 106 21 97 47 70 86 24 74 82 66 104 43 29 19 40 81 20 99 18 59 46 64 73 50 108 9 51 5 6 34 57 12 96 26 72 35 58 42 17 45 7 60 30 11 84 > 32 1 1.45 11 0.36 12 0.36 13 0.57 14 -0.01 15 -0.15 16 -0.15 17 0.12 18 -0.15 19 -0.15 2 -0.65 20 -0.14 21 -0.14 22 0.16 23 0.14 24 -0.15 25 0.14 26 0.16 3 -0.65 36 0.37 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.15 45 0.15 49 0.15 5 -0.85 6 -0.55 7 -0.62 8 0.06 > 6.2 > 8 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 6 donor 1 7 acceptor 6 14 15 16 18 19 20 rings 6 5 8 9 10 11 12 rings 6 7 17 21 22 24 26 rings > 26 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 0397797E00000001 > 58.9672 > 40.615 > 11069576 57 18410015403686672894 11595378 159 15195300715549653315 11719270 70 18338792420905444920 11796584 16 18343306955139794909 12107183 9 17982460295710066361 12596602 18 16629973251373352851 13150687 139 17972339549491864756 13533116 47 18272650160675066755 13583140 156 17988074629783185573 14251740 57 17989212529301223934 14251751 18 18261383404241673579 14251757 17 18041268868868885469 14347332 77 18342733062316520119 14429115 67 18341895147427660991 14848178 5 18341043004657660323 14863182 85 18337956817611278912 14866123 147 17838338476394394921 14910302 57 18187918453001462309 15003188 105 18409731751103819246 15183329 4 18408885110376263797 15537594 2 18059861730695652711 15664445 248 18114184180882786260 17134984 74 18268142248716447647 17349148 13 15841556314437829117 17492 89 18268429040509235950 19958102 18 18190732043417828677 20567600 247 18271239551723675335 20645477 70 18408885148213083848 20775530 9 18049451344282925186 21033648 29 14117523082559013129 21279426 13 18337384930073572989 21285901 2 17894905239443485221 21315759 227 18042969972392774427 21703447 108 17703221940325046257 22224240 67 18200023092797804304 23559900 14 18410290281086713864 23572383 38 18408316683828025403 239999 70 17917158311619377780 25222932 49 17987794262432888039 3004659 81 18334293145698068754 3459 83 18267303128381843913 345986 75 17560805407434576305 3680242 22 18268719316264170595 404807 78 17682129011883461762 4340502 62 17987231308654536528 444735 86 18122894589539657775 460360 51 18338815437513715633 46194498 28 17677331761547652493 463206 1 18197780114113604643 556388 4 18411703158013569738 57527573 199 15824918804648561300 59682541 52 18340187645452904407 6433294 58 18411981381552649618 8988823 20 17346299493311997473 960060 61 18186526505139035621 > 506.37 12.72 4.26 1.3 16.61 3.15 -0.05 6.46 -2.04 -3.88 0.13 -1.07 -0.44 0 > 1063.169 > 286 > 2 5 10 $$$$