67014182 -OEChem-04262405183D 50 53 0 0 0 0 0 0 0999 V2000 0.4803 5.2465 1.7920 F 0 0 0 0 0 0 0 0 0 0 0 0 7.0328 -3.1722 2.4713 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3110 -0.1689 -1.4253 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8815 0.0583 1.1155 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6317 -2.8669 0.5807 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4844 -1.7499 1.3239 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0062 -0.2424 -1.1339 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9990 1.0180 -2.9321 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3268 -0.3347 -0.8082 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0399 -1.2534 -0.0733 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9515 -1.8725 -0.3603 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8324 0.3914 0.2972 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5457 -1.0222 -0.2847 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3313 -2.1564 1.1261 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8939 -1.5526 -1.1983 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4481 -1.1266 0.7516 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2056 0.1569 -1.5726 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2315 1.6552 0.6868 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7353 -2.9899 -0.4457 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0497 0.2184 -1.8496 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8279 -2.3393 1.3385 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3931 0.9751 -2.6680 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7021 2.8494 0.1409 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1826 1.6742 1.6061 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6778 -3.8060 0.9102 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7568 1.3789 -3.3154 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1238 4.0626 0.5141 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3960 2.8873 1.9793 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0747 4.0815 1.4333 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4725 -1.6980 -0.9787 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5395 -0.2862 0.0672 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0485 -1.9880 -0.4351 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1208 -0.5631 0.6162 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8587 -3.1365 0.9865 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8846 -1.7341 2.0348 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5526 -2.1519 -2.0310 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7409 -3.8366 -1.1191 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0992 0.1763 -1.9609 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3171 -1.3773 1.5215 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2905 -2.8147 0.4677 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3716 1.2886 -3.0102 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5194 2.8519 -0.5764 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1964 0.7520 2.0402 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5090 -4.1647 1.9286 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6382 -3.2895 0.8379 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6507 -4.6442 0.2097 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7094 2.0234 -4.1867 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4898 4.9926 0.0893 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2130 2.9024 2.6945 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9937 -3.2713 2.5822 H 0 0 0 0 0 0 0 0 0 0 0 0 1 29 1 0 0 0 0 2 21 1 0 0 0 0 2 50 1 0 0 0 0 3 13 1 0 0 0 0 3 20 1 0 0 0 0 3 38 1 0 0 0 0 4 12 2 0 0 0 0 4 16 1 0 0 0 0 5 6 1 0 0 0 0 5 19 1 0 0 0 0 5 25 1 0 0 0 0 6 16 2 0 0 0 0 7 17 2 0 0 0 0 7 20 1 0 0 0 0 8 20 2 0 0 0 0 8 26 1 0 0 0 0 9 12 1 0 0 0 0 9 15 2 0 0 0 0 9 17 1 0 0 0 0 10 13 1 0 0 0 0 10 14 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 15 1 0 0 0 0 11 16 1 0 0 0 0 11 19 2 0 0 0 0 12 18 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 14 21 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 17 22 1 0 0 0 0 18 23 2 0 0 0 0 18 24 1 0 0 0 0 19 37 1 0 0 0 0 21 39 1 0 0 0 0 21 40 1 0 0 0 0 22 26 2 0 0 0 0 22 41 1 0 0 0 0 23 27 1 0 0 0 0 23 42 1 0 0 0 0 24 28 2 0 0 0 0 24 43 1 0 0 0 0 25 44 1 0 0 0 0 25 45 1 0 0 0 0 25 46 1 0 0 0 0 26 47 1 0 0 0 0 27 29 2 0 0 0 0 27 48 1 0 0 0 0 28 29 1 0 0 0 0 28 49 1 0 0 0 0 M END > 67014182 > 0.8 > 1 53 15 20 10 67 42 75 45 80 69 101 33 37 29 46 96 54 77 3 50 94 5 22 100 74 31 36 21 73 89 18 58 88 39 95 41 66 85 14 43 78 87 65 6 71 28 76 48 90 27 51 63 57 81 91 7 19 44 40 79 38 24 102 62 56 30 93 17 32 60 52 34 98 68 12 49 61 59 84 103 55 82 26 72 2 11 35 97 9 47 23 92 83 16 8 70 4 64 25 13 86 99 > 34 1 -0.19 12 0.31 13 0.37 15 -0.15 16 0.54 17 0.31 19 -0.3 2 -0.68 20 0.72 21 0.28 22 -0.15 23 -0.15 24 -0.15 25 0.26 26 0.16 27 -0.15 28 -0.15 29 0.19 3 -0.87 36 0.15 37 0.15 38 0.4 4 -0.57 41 0.15 42 0.15 43 0.15 47 0.15 48 0.15 49 0.15 5 0.31 50 0.4 6 -0.71 7 -0.62 8 -0.62 > 7 > 11 1 2 acceptor 1 2 donor 1 3 donor 1 4 acceptor 1 7 acceptor 3 4 6 16 cation 4 3 7 8 20 cation 5 5 6 11 16 19 rings 6 18 23 24 27 28 29 rings 6 4 9 11 12 15 16 rings 6 7 8 17 20 22 26 rings > 29 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 03FE8E2600000001 > 81.5842 > 55.972 > 10074138 170 18056489356824359905 10930396 42 17844502471233115754 11578080 2 18191579955697926933 11582403 64 16621785961439222084 11963148 33 16689630772771431327 12035758 1 17987532428975053497 12128747 34 17341258057127867222 12788726 201 18194994939453862238 13009979 54 18335999600819423766 133893 2 17486200421244266973 13583140 156 17487600954514059442 14068700 675 18261115170981777162 14950920 106 18338221667191521794 15324884 4 16628589932897329197 15475509 35 17758133857545576915 15513586 35 17558803270418678552 16708801 149 12101262892198463162 17780758 139 18266166241917126674 19315092 285 18260830427940726894 20600515 1 17844831242653492153 20642791 105 18334862667421016509 21304303 282 17907569230058374293 21344244 78 16844186708589428371 21639891 77 18411694366548032137 22956985 138 17979906430487373578 23366157 5 17765727102068408605 23419403 2 18269549619500251829 23559900 14 17751919366623220071 3380486 145 16844999126848055620 3411729 13 17126507316915312409 345986 75 18335997435849789022 350125 39 16541364438594418069 3886686 26 17618793448736610254 4366758 6 17614839617549599565 484985 159 17827344493977087382 56638632 33 18116994583752579394 57527293 21 17346313851646111310 57527358 35 16373015121116456965 6636798 310 18192124072357113106 7364860 26 16625497225895244213 90316 7 18057910003125189005 9841814 1 17770244926484973751 9981440 41 17270867348006818516 > 553.78 11.17 5.65 2.76 17.54 4.74 -1.84 -21.47 8.12 -2.56 4.57 2.31 1.26 -1.95 > 1210.61 > 303.6 > 2 5 10 $$$$