5315263 -OEChem-04252401333D 45 47 0 0 0 0 0 0 0999 V2000 0.0041 -0.7821 -0.1205 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2831 2.6375 0.3867 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4819 -0.1640 0.0297 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3448 -2.6519 -0.3720 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9030 2.0354 0.3611 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4771 2.9669 0.4752 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2940 -1.0531 -0.2407 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9830 -1.0703 2.2093 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9200 0.6764 0.1289 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3509 -0.5788 -0.0741 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8426 0.3074 0.0543 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4220 1.5706 0.2491 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0353 1.8390 0.3009 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3088 0.8240 0.1655 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2708 -0.0488 -0.0195 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1686 -1.6967 -0.2424 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1245 -0.2956 -0.0029 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5557 -1.5535 -0.2064 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9643 -0.3964 1.1400 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9299 -0.0390 -1.2491 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3159 -0.7341 1.0702 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2816 -0.3764 -1.3189 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9746 -0.7241 -0.1593 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0565 3.6008 -0.6244 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1358 0.0966 -1.2098 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7081 -3.3719 0.8042 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8921 -1.0179 -1.5350 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7267 -2.6771 -0.4022 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4583 -0.4071 2.1030 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4018 0.2298 -2.1609 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7276 -0.3470 -2.3071 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2378 2.7321 0.4661 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3366 4.3551 -0.2940 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7442 3.1600 -1.5791 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0029 4.1219 -0.8024 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7834 1.0384 -1.6421 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9687 -0.7247 -1.9138 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2093 0.1799 -1.0197 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8168 -3.7643 1.3040 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3424 -4.2123 0.5093 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2722 -2.7315 1.4896 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9053 -1.2732 1.9749 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8876 -0.0060 -1.9544 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4376 -1.7512 -2.2098 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9415 -1.3062 -1.4130 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 11 1 0 0 0 0 2 12 1 0 0 0 0 2 24 1 0 0 0 0 3 17 1 0 0 0 0 3 25 1 0 0 0 0 4 18 1 0 0 0 0 4 26 1 0 0 0 0 5 14 1 0 0 0 0 5 32 1 0 0 0 0 6 13 2 0 0 0 0 7 23 1 0 0 0 0 7 27 1 0 0 0 0 8 21 1 0 0 0 0 8 42 1 0 0 0 0 9 10 1 0 0 0 0 9 13 1 0 0 0 0 9 14 2 0 0 0 0 10 16 2 0 0 0 0 11 12 2 0 0 0 0 11 15 1 0 0 0 0 12 13 1 0 0 0 0 14 17 1 0 0 0 0 15 19 2 0 0 0 0 15 20 1 0 0 0 0 16 18 1 0 0 0 0 16 28 1 0 0 0 0 17 18 2 0 0 0 0 19 21 1 0 0 0 0 19 29 1 0 0 0 0 20 22 2 0 0 0 0 20 30 1 0 0 0 0 21 23 2 0 0 0 0 22 23 1 0 0 0 0 22 31 1 0 0 0 0 24 33 1 0 0 0 0 24 34 1 0 0 0 0 24 35 1 0 0 0 0 25 36 1 0 0 0 0 25 37 1 0 0 0 0 25 38 1 0 0 0 0 26 39 1 0 0 0 0 26 40 1 0 0 0 0 26 41 1 0 0 0 0 27 43 1 0 0 0 0 27 44 1 0 0 0 0 27 45 1 0 0 0 0 M END > 5315263 > 0.8 > 7 8 4 3 5 1 6 2 > 33 1 -0.16 10 0.08 11 0.05 12 0.09 13 0.47 14 0.08 15 0.03 16 -0.15 17 0.08 18 0.08 19 -0.15 2 -0.36 20 -0.15 21 0.08 22 -0.15 23 0.08 24 0.28 25 0.28 26 0.28 27 0.28 28 0.15 29 0.15 3 -0.36 30 0.15 31 0.15 32 0.45 4 -0.36 42 0.45 5 -0.53 6 -0.57 7 -0.36 8 -0.53 9 0.09 > 5 > 11 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 donor 1 6 acceptor 1 7 acceptor 1 8 donor 6 1 9 10 11 12 13 rings 6 15 19 20 21 22 23 rings 6 9 10 14 16 17 18 rings > 27 > 0 > 0 > 0 > 0 > 0 > 1 > 14 > 00511ABF00000007 > 119.4281 > 55.862 > 10 15 17703774930966238722 10050765 1 18193556890721073557 10369192 42 17343477172604576608 10411042 1 18268433602239056599 10622 236 16767307902135412911 11315181 36 18334582347473854286 11796584 16 18259704505747340022 11963148 33 17401480949816897863 12166972 35 17894918451195248668 12236239 1 17967538922409413110 12553582 1 18409443678613522210 12633257 1 18341343253400574129 12788726 201 18188772734506920712 13009979 54 18201169839948160425 13140716 1 18341613754593795769 13288520 33 18341898480564940847 13540713 4 18121489409758023161 13540713 5 18197797681078523625 13690498 29 18187086213036123063 13782708 43 17346601829514622870 13862211 1 18413101749920935911 14294032 229 18047476617152471333 15183329 4 18186516584154848751 15196674 1 18339641278072774193 16087824 20 18266743472938195437 17138139 8 17895188973874116042 17492 89 18123189271508739335 1813 80 18334008411041880956 18222031 100 18412260632157878376 18681886 176 18410015468606690302 18927931 339 18272371975369394735 200 152 17240767246644753864 21033648 29 17131538466805834938 21267235 1 18411987974949414987 221490 88 18265338498301959425 2297311 6 18271814492908886174 23366157 5 18043812211010531460 23402539 116 18341049627565835356 23557571 272 18058735697977269324 23559900 14 18340481283228695449 23569914 152 13051221121195382379 23576562 1 18113900507230616621 3004659 81 18261111889568396638 312423 11 18265625457946697249 335352 9 18411417307266823725 3383291 50 18343298206840675459 3411729 13 18126836321729852576 4340502 62 13830132814916607725 5104073 3 18270122460847147787 59755656 215 18341333288707916694 7970288 3 18411420656682918710 8863177 126 17898021372036342723 9709674 26 18120654897158775283 > 508.69 14.35 3.05 1.19 7.23 1.46 0.1 -9.34 -2.83 -2.93 0.32 1.63 -0.33 0.06 > 1114.504 > 276.1 > 2 5 10 $$$$