69361482 -OEChem-05102419213D 43 45 0 1 0 0 0 0 0999 V2000 -1.4267 -1.7674 -0.8669 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0655 0.0269 2.6097 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0213 2.5898 -1.3821 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1948 1.1619 0.4378 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0235 0.0988 1.6943 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7134 3.1475 -1.1644 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0587 0.4685 0.2360 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0831 -0.7338 -0.7073 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2865 -1.6230 -0.4169 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6449 0.1565 1.6101 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7442 -0.5880 -0.5907 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9542 0.0733 0.6326 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6338 2.1768 -0.3994 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5107 -1.3632 -1.0328 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1633 -2.6967 0.4648 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9889 2.7238 0.0311 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.7358 -0.5168 -1.5835 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1759 0.7247 0.8639 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6119 -2.1771 -0.7670 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2644 -3.5107 0.7308 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9208 0.1852 -1.3627 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8057 3.9005 0.9813 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1472 0.7935 -0.1336 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4887 -3.2509 0.1148 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7222 1.2038 -0.2384 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2313 -0.3314 -1.7190 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7765 0.8788 1.2215 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4136 0.1907 2.6292 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6217 -0.5322 -1.7241 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2408 -2.9115 0.9957 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5680 1.9375 0.5287 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6123 -1.0346 -2.5329 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3685 1.2156 1.8157 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5652 -1.9747 -1.2464 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1714 -4.3413 1.4243 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2273 4.7069 0.5157 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7719 4.3099 1.2955 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2635 3.5899 1.8813 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6783 0.2298 -2.1397 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0784 1.3213 0.0497 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3466 -3.8834 0.3235 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9060 2.3370 -1.7522 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6212 3.5274 -0.8985 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 10 2 0 0 0 0 3 13 2 0 0 0 0 4 7 1 0 0 0 0 4 13 1 0 0 0 0 4 27 1 0 0 0 0 5 10 1 0 0 0 0 5 12 1 0 0 0 0 5 28 1 0 0 0 0 6 16 1 0 0 0 0 6 42 1 0 0 0 0 6 43 1 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 7 25 1 0 0 0 0 8 9 1 0 0 0 0 8 26 1 0 0 0 0 9 14 2 0 0 0 0 9 15 1 0 0 0 0 11 12 1 0 0 0 0 11 17 2 0 0 0 0 12 18 2 0 0 0 0 13 16 1 0 0 0 0 14 19 1 0 0 0 0 14 29 1 0 0 0 0 15 20 2 0 0 0 0 15 30 1 0 0 0 0 16 22 1 0 0 0 0 16 31 1 0 0 0 0 17 21 1 0 0 0 0 17 32 1 0 0 0 0 18 23 1 0 0 0 0 18 33 1 0 0 0 0 19 24 2 0 0 0 0 19 34 1 0 0 0 0 20 24 1 0 0 0 0 20 35 1 0 0 0 0 21 23 2 0 0 0 0 21 39 1 0 0 0 0 22 36 1 0 0 0 0 22 37 1 0 0 0 0 22 38 1 0 0 0 0 23 40 1 0 0 0 0 24 41 1 0 0 0 0 M END > 69361482 > 0.8 > 1 6 10 3 18 16 9 8 15 11 13 4 7 5 12 2 14 17 > 36 1 -0.33 10 0.57 11 0.1 12 0.12 13 0.57 14 -0.15 15 -0.15 16 0.33 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 -0.15 23 -0.15 24 -0.15 27 0.37 28 0.37 29 0.15 3 -0.57 30 0.15 32 0.15 33 0.15 34 0.15 35 0.15 39 0.15 4 -0.73 40 0.15 41 0.15 42 0.36 43 0.36 5 -0.55 6 -0.99 7 0.36 8 0.37 9 -0.14 > 4.8 > 9 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 donor 1 6 cation 1 6 donor 6 11 12 17 18 21 23 rings 6 9 14 15 19 20 24 rings 7 1 5 7 8 10 11 12 rings > 24 > 3 > 0 > 0 > 0 > 0 > 1 > 6 > 04225F4A00000001 > 82.6419 > 45.679 > 105312 117 17901678377569277308 10764073 3 14568654884883584457 11045515 52 18046626707437286678 11370993 70 17981881153481882204 11578080 2 17461758157040434849 11582403 64 17608341843147047441 121448 382 17696471054514133953 12160290 23 16894015127738980364 12166972 35 18058720304846246015 12422481 6 18046874239572722560 12553582 1 18194686968740207862 12592029 89 18266744760340648728 12788726 201 17396135738251276554 13004483 165 17834667202030757618 13009979 54 17917150499031291443 13134695 92 18262805038458893239 133893 2 18340223928545414336 13583140 156 18261686912812563067 13590594 115 18048042865566526473 13911987 19 17898319163483235726 14181834 199 18272373057262907039 14251757 17 16154848807845208675 14713325 29 17757839205070553275 14955137 171 17768850526275823355 15163728 17 18044386143042075532 15439362 3 18408882953543318260 15463212 79 17836349824272682361 15664445 248 18128265493245210094 167882 2 18409169948006275588 17818456 19 17629487389164702049 17876694 64 17772481087863701401 17980427 23 17702942517983245821 1813 80 18056481651389578726 18785283 64 18260551164207515958 18915476 22 18334869358473583539 200 152 17899140412321418962 20600515 1 17988074470431818854 2255824 54 18413386518847802191 23175994 123 18118127965972155351 23419403 2 17752238108091655219 23559900 14 18341606001761237779 23566358 2 18056214684759672438 244849 19 17895491279504762049 25147074 1 17917714600362794195 3091708 16 9360392618032113814 394222 165 18271801384384180522 474 4 18338512040459507846 6034566 193 17756158030675914212 7471813 234 18268432326316940478 7495541 125 18187658968431503451 79837 15 17831575749306426858 84936 182 18200876291581074968 9981440 41 17979906430355303787 > 471.08 8.28 4.36 1.61 8.7 2.24 -0.52 0.43 2.07 -8.53 0.02 0.55 0.24 -0.77 > 994.324 > 263 > 2 5 10 $$$$