52892810 -OEChem-04262419473D 48 51 0 0 0 0 0 0 0999 V2000 -2.4123 1.4447 -1.4135 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.4655 -1.7448 1.0437 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8865 -2.1018 -0.2346 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8632 -0.2655 -2.0875 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6543 -2.1794 -1.1069 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2274 1.2421 1.1510 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3563 -0.6317 0.0607 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6734 0.6403 0.0731 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6281 2.7278 -0.5702 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6252 2.4410 0.7983 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7339 -1.7826 0.5442 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6544 -0.7009 -0.4450 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0937 -1.4764 -0.0350 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5482 -0.2216 0.3925 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0567 3.9039 -1.0825 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0284 3.3653 1.6830 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4097 -3.0027 0.5220 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5785 -0.5573 -0.9655 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8057 0.0701 -0.7516 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3302 -1.9209 -0.4673 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8361 -1.7682 1.1094 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0633 -1.1407 1.3230 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7079 -3.0718 0.0161 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8883 -1.9021 0.7464 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4729 4.8017 -0.1854 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4578 4.5379 1.1798 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4634 -1.9668 0.0830 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8611 0.4480 0.6199 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9331 0.8125 -2.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1667 0.1832 -0.8174 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0643 4.1160 -2.1473 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0109 3.1691 2.7513 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9319 -3.9036 0.8975 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1807 0.7837 -1.4814 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3419 -1.9746 -0.8587 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4743 -2.4880 1.8384 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6342 -1.3792 2.2165 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2343 -4.0217 -0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9521 -2.6987 1.4943 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9864 -0.9174 1.2190 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0247 5.7177 -0.5613 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0010 5.2479 1.8624 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6639 -0.1306 0.1521 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8658 1.4595 0.1998 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0765 0.5447 1.6895 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1937 0.6252 -1.2160 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4564 1.7538 -1.8052 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4121 0.8941 -2.9586 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 9 1 0 0 0 0 2 11 1 0 0 0 0 2 27 1 0 0 0 0 3 13 1 0 0 0 0 3 24 1 0 0 0 0 4 18 1 0 0 0 0 4 29 1 0 0 0 0 5 27 2 0 0 0 0 6 8 2 0 0 0 0 6 10 1 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 7 12 2 0 0 0 0 9 10 1 0 0 0 0 9 15 2 0 0 0 0 10 16 2 0 0 0 0 11 17 2 0 0 0 0 12 20 1 0 0 0 0 12 30 1 0 0 0 0 13 18 2 0 0 0 0 13 21 1 0 0 0 0 14 19 2 0 0 0 0 14 22 1 0 0 0 0 14 28 1 0 0 0 0 15 25 1 0 0 0 0 15 31 1 0 0 0 0 16 26 1 0 0 0 0 16 32 1 0 0 0 0 17 23 1 0 0 0 0 17 33 1 0 0 0 0 18 19 1 0 0 0 0 19 34 1 0 0 0 0 20 23 2 0 0 0 0 20 35 1 0 0 0 0 21 22 2 0 0 0 0 21 36 1 0 0 0 0 22 37 1 0 0 0 0 23 38 1 0 0 0 0 24 27 1 0 0 0 0 24 39 1 0 0 0 0 24 40 1 0 0 0 0 25 26 2 0 0 0 0 25 41 1 0 0 0 0 26 42 1 0 0 0 0 28 43 1 0 0 0 0 28 44 1 0 0 0 0 28 45 1 0 0 0 0 29 46 1 0 0 0 0 29 47 1 0 0 0 0 29 48 1 0 0 0 0 M END > 52892810 > 1.2 > 1 87 41 51 94 30 84 79 33 82 67 89 6 17 40 80 78 83 54 20 12 36 48 32 95 77 59 25 61 56 64 55 85 70 16 38 27 47 73 91 92 75 69 65 81 43 62 60 49 23 24 11 22 37 29 35 90 3 5 63 76 46 7 88 52 71 10 31 93 21 26 39 68 74 8 42 57 58 45 50 14 4 44 53 19 18 66 28 72 2 86 13 15 34 9 > 40 1 -0.08 10 0.23 11 0.08 12 -0.15 13 0.08 14 -0.14 15 -0.15 16 -0.15 17 -0.15 18 0.08 19 -0.15 2 -0.23 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 0.34 25 -0.15 26 -0.15 27 0.66 28 0.14 29 0.28 3 -0.36 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 4 -0.36 41 0.15 42 0.15 5 -0.57 6 -0.57 7 0.05 8 0.33 9 0.04 > 7 > 8 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 5 1 6 8 9 10 rings 6 13 14 18 19 21 22 rings 6 7 11 12 17 20 23 rings 6 9 10 15 16 25 26 rings > 29 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0327148A00000001 > 96.4827 > 40.681 > 100830 39 18410570653390985898 10670039 82 18339655460334510302 10937287 8 17547008524891793825 12107183 9 17467899780392362026 12156800 1 16229657500218917661 12166972 35 17895192267865611574 12788726 201 18335153002619794622 13540713 4 17754726463091167995 13560911 43 17894908572892195648 14068700 675 18261393381793834348 14081887 123 18339643330692796772 14394314 77 18408888438485781857 14790565 3 17764875689353762441 15064986 96 17832126592242673275 15419008 47 18060136570512315832 15961568 22 18340208583117707116 17627616 140 17758688028627887132 18336668 15 18040714809249717189 21033650 10 18191046538002799094 21133410 90 18264751290315755317 21344244 246 17693359450131129799 22956985 138 17178849631853175835 23559900 14 18120365721548445285 24771750 20 17975421523248564271 25019877 29 16701466800009662863 3117164 225 17830723267603665202 392239 28 18411986870842406072 4366758 6 17252550536302428076 4616759 239 17750790142711864984 463206 1 18189062035087942139 469060 322 18339938064069994579 532947 4 17979637063334570049 550186 7 18200878383794352110 5895379 119 18265071149878926206 613672 6 18271814544454171959 653340 110 18339079268569751032 > 572.2 11.65 5.56 1.51 14.55 7.39 -0.31 -8.65 0.7 -5.42 1.19 0.71 0.69 -0.41 > 1243.16 > 313.1 > 2 5 10 $$$$