70631068 -OEChem-03292408353D 40 42 0 0 0 0 0 0 0999 V2000 2.2700 -1.1792 1.3502 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.6929 1.1776 -0.2795 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5746 0.0182 0.1538 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2883 1.5486 -0.9874 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0243 -0.0691 -0.9649 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0155 -1.1140 -0.1155 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0156 -0.1488 -0.2332 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3760 -0.7367 -0.0392 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3537 -0.5360 -0.3049 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3535 -2.4666 -0.0695 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6660 -0.4194 0.6818 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3394 0.1208 -0.5657 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6917 -1.8885 -0.2589 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6916 -2.8539 -0.1412 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9573 -0.3094 1.2223 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3423 0.7946 -1.2959 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4160 0.4530 -0.4278 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6269 1.8683 0.9649 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9312 0.3623 0.4792 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6299 0.9079 -0.7638 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2439 3.3104 0.7087 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6966 0.9057 0.0979 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8756 0.2541 0.7886 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4070 -3.2400 0.0093 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7231 -2.2244 -0.3271 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9544 -3.9073 -0.1114 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1997 -0.7329 2.1921 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1177 1.2246 -2.2679 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6004 1.8307 1.4668 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1189 1.4026 1.6183 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9371 0.4587 0.8795 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4003 1.4269 -1.3275 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1855 3.8721 1.6451 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9756 3.7925 0.0520 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7251 3.3667 0.2016 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4428 1.8447 0.6021 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9460 1.1109 -0.9490 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1277 -0.6960 0.3061 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6331 0.0262 1.8318 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7528 0.9066 0.7641 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 11 1 0 0 0 0 2 7 1 0 0 0 0 2 18 1 0 0 0 0 3 17 1 0 0 0 0 3 22 1 0 0 0 0 4 17 2 0 0 0 0 5 8 2 0 0 0 0 5 12 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 6 10 1 0 0 0 0 7 9 1 0 0 0 0 9 13 2 0 0 0 0 9 17 1 0 0 0 0 10 14 2 0 0 0 0 10 24 1 0 0 0 0 11 12 1 0 0 0 0 11 15 2 0 0 0 0 12 16 2 0 0 0 0 13 14 1 0 0 0 0 13 25 1 0 0 0 0 14 26 1 0 0 0 0 15 19 1 0 0 0 0 15 27 1 0 0 0 0 16 20 1 0 0 0 0 16 28 1 0 0 0 0 18 21 1 0 0 0 0 18 29 1 0 0 0 0 18 30 1 0 0 0 0 19 20 2 0 0 0 0 19 31 1 0 0 0 0 20 32 1 0 0 0 0 21 33 1 0 0 0 0 21 34 1 0 0 0 0 21 35 1 0 0 0 0 22 23 1 0 0 0 0 22 36 1 0 0 0 0 22 37 1 0 0 0 0 23 38 1 0 0 0 0 23 39 1 0 0 0 0 23 40 1 0 0 0 0 M END > 70631068 > 0.8 > 1 33 12 29 26 28 22 36 34 35 2 30 17 21 27 37 8 15 23 6 3 11 40 24 9 7 19 38 25 18 13 31 4 32 14 5 16 39 10 20 > 28 1 -0.08 10 -0.15 11 0.04 12 0.23 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 0.63 18 0.28 19 -0.15 2 -0.36 20 -0.15 22 0.28 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 3 -0.43 31 0.15 32 0.15 4 -0.57 5 -0.57 6 0.05 7 0.08 8 0.33 9 0.09 > 6 > 6 1 2 acceptor 1 4 acceptor 1 5 acceptor 5 1 5 8 11 12 rings 6 11 12 15 16 19 20 rings 6 6 7 9 10 13 14 rings > 23 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0435BE9C00000001 > 64.9859 > 30.526 > 10162869 55 18343022187125850777 10498660 4 18341895208111084488 10906281 52 18201736062460808909 1100329 8 18339643450909793593 11646440 116 18059584598326601737 12035758 1 18341613746024570625 12236239 1 18040713684379988570 12390115 104 17986965059226075025 12403814 3 17603860100871594239 12596602 18 16877659046019834769 12616971 3 17531236284505795374 12788726 201 18201156542355028009 13140716 1 18267861855633184337 13533116 47 18130224844562068654 13583140 156 16588291766439645367 13899415 154 18343869926478518489 14787075 74 18187363229725744339 14790565 3 18341056216199330193 15475509 8 17774182118462667381 1601671 61 18343021082184910875 17980427 23 18336825415460811070 19319366 153 18040707061261279418 20510252 161 18271241599742463704 20642791 35 18342457101281693888 20715895 44 17538264156240126133 21236236 1 18339922718811754535 21267235 1 17968097474242782138 21285901 2 17632027342265025420 22224240 67 18411139130856807171 23402539 116 18201430407087156486 23557571 272 18200600310305262294 23558518 356 17762060939153268795 23559900 14 18272376365342773598 293599 30 18413109455134514927 3178227 256 18337404807403531369 3472631 163 18337397140275082300 34934 24 18413386544612305150 350125 39 18337955714163334519 3545911 37 18410293593171371366 3680242 22 18409451353915389160 4340502 62 16805326578343400811 469060 322 18268162989177031793 474 4 17313105285157262006 5104073 3 17968370277616998402 5486654 2 18412829075268859333 59755656 215 18341900637224579958 7226269 152 18341892987075312097 > 454.59 13.16 2.49 1.1 3.08 0.23 -0.1 3.74 -0.99 1.55 -0.3 -0.9 0.14 -0.73 > 972.515 > 253.9 > 2 5 10 $$$$