60159408 -OEChem-04232416263D 49 51 0 1 0 0 0 0 0999 V2000 8.4468 -0.9007 -0.4055 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.2492 1.4503 0.3717 S 0 0 0 0 0 0 0 0 0 0 0 0 5.9512 0.7056 -0.4788 S 0 0 0 0 0 0 0 0 0 0 0 0 2.7913 1.8364 1.6886 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5920 2.4453 -0.6210 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6908 0.7613 -0.1957 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0575 2.5755 -0.2107 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7826 -1.8240 0.4610 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1254 0.3503 -0.3096 N 0 0 2 0 0 0 0 0 0 0 0 0 -2.0211 -1.1535 0.1216 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3529 -1.3623 0.0241 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6534 -1.9226 -1.3677 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5586 -0.6539 0.6411 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3245 -0.8918 -2.2742 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5397 -0.2673 -1.6012 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8357 -0.4459 -0.0334 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6401 0.3825 0.5742 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9014 -0.6767 1.4152 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3384 -0.6368 0.1231 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1952 -1.2305 1.1923 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8732 -0.5734 0.1892 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4242 -1.4956 0.2942 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5512 0.7313 -0.0463 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8497 1.2406 -0.0448 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7228 -0.9862 0.2955 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9355 0.3819 0.1260 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9025 3.3959 -0.3808 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0826 -1.2357 0.4520 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1039 -2.2027 0.6864 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2598 -2.2903 -1.8505 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3237 -2.7855 -1.2631 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3146 -1.4081 0.8776 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2548 -0.1642 1.5725 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6275 -1.3710 -3.2121 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6036 -0.1079 -2.5365 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3023 -1.0352 -1.4331 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9526 0.4949 -2.2699 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9599 -2.1621 0.2424 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2103 -1.0332 2.1675 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6032 -2.0667 1.7459 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2662 -2.5634 0.4267 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7177 1.3968 -0.1791 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9198 0.8384 0.1175 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2554 4.4260 -0.4985 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3575 3.1426 -1.2966 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2616 3.3816 0.5074 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8047 -2.0460 0.5967 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3093 -0.7750 -0.5155 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2144 -0.5379 1.2859 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 2 4 2 0 0 0 0 2 5 2 0 0 0 0 2 9 1 0 0 0 0 2 17 1 0 0 0 0 3 17 1 0 0 0 0 3 21 1 0 0 0 0 6 16 2 0 0 0 0 7 24 1 0 0 0 0 7 27 1 0 0 0 0 8 25 1 0 0 0 0 8 28 1 0 0 0 0 9 13 1 0 0 0 0 9 15 1 0 0 0 0 10 16 1 0 0 0 0 10 19 1 0 0 0 0 10 38 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 16 1 0 0 0 0 11 29 1 0 0 0 0 12 14 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 14 15 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 17 18 2 0 0 0 0 18 20 1 0 0 0 0 18 39 1 0 0 0 0 19 22 2 0 0 0 0 19 23 1 0 0 0 0 20 21 2 0 0 0 0 20 40 1 0 0 0 0 22 25 1 0 0 0 0 22 41 1 0 0 0 0 23 24 2 0 0 0 0 23 42 1 0 0 0 0 24 26 1 0 0 0 0 25 26 2 0 0 0 0 26 43 1 0 0 0 0 27 44 1 0 0 0 0 27 45 1 0 0 0 0 27 46 1 0 0 0 0 28 47 1 0 0 0 0 28 48 1 0 0 0 0 28 49 1 0 0 0 0 M END > 60159408 > 1.2 > 1 34 45 16 37 62 30 100 63 101 54 43 87 82 110 49 68 44 27 95 75 65 96 106 33 66 51 104 113 17 56 24 35 20 60 93 39 107 58 91 50 36 94 102 72 79 7 48 80 8 3 78 61 21 99 73 64 47 42 67 109 18 69 83 46 31 55 52 92 77 2 74 53 88 15 10 112 90 81 105 28 98 5 89 86 22 19 38 111 13 59 76 14 26 85 12 97 71 11 9 57 40 29 25 32 41 108 70 84 23 6 103 4 > 32 1 -0.12 10 -0.55 11 0.06 13 0.36 15 0.36 16 0.57 17 -0.02 18 -0.15 19 0.12 2 1.5 20 -0.15 21 0.16 22 -0.15 23 -0.15 24 0.08 25 0.08 26 -0.15 27 0.28 28 0.28 3 -0.08 38 0.37 39 0.15 4 -0.65 40 0.15 41 0.15 42 0.15 43 0.15 5 -0.65 6 -0.57 7 -0.36 8 -0.36 9 -0.85 > 8.2 > 9 1 10 donor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 5 3 17 18 20 21 rings 6 19 22 23 24 25 26 rings 6 9 11 12 13 14 15 rings > 28 > 0 > 1 > 0 > 0 > 0 > 1 > 3 > 0395F5B000000001 > 77.91 > 45.692 > 10 15 18272370909758361143 100830 39 18335417915839238565 10299344 5 17894348861486326266 10319926 262 18409718560868149041 10670039 82 18333728001090627829 10674148 151 18333731300748916914 11135609 149 15696613043698319044 11135926 11 15913045387427195799 11315181 36 17458347446913563011 11646440 116 16988563515553991544 11719270 70 18060703887830863478 11991303 11 17631729494920748014 12166972 35 18113620118221429901 12236239 1 17749389264921475746 12516196 113 13117997803538660406 12596602 18 17240483662807705977 14170010 4 17203334412042706102 14251764 18 17822012008463796078 14849402 71 18041003985662608300 15183329 4 18334012770523155976 15419008 47 18060416906627010441 15461852 350 18411692202211433295 15537594 2 13767922438352987832 15840311 113 17968382342628857228 15849732 13 18131067139546461702 18222031 100 14996275933698580710 19611394 137 18042979855634256099 21150785 3 15140678098768102026 21267235 1 18407761451619131043 21315763 129 18410856568599418093 21315763 28 18334857225132969354 21315764 268 18335414716341843213 21859007 373 18129645427835955680 2215653 11 11530474554577618315 23522609 53 17605015632043383004 23559900 14 18054514604150740623 23569943 247 16155092912427022794 23622692 88 15502377845918892906 2838139 119 18202555185612090772 3633792 109 16370718236824707199 394071 54 15285647642149448524 4073 2 17531814679056209850 4197921 191 18187087282018703988 4325135 7 18342738537940912519 4340502 62 16486977310305396334 4516262 110 17315362685408472540 5104073 3 18339089168912519603 59755656 215 17989208106080631030 59755656 520 18261106413417301707 6328613 192 17822299011295415108 9996256 80 18334010592494597739 > 546.49 21.8 2.39 1.26 1.63 1.92 0.36 -4.26 -3.97 2.78 0.17 -1.53 -0.26 0.65 > 1120.787 > 316.3 > 2 5 10 $$$$