5318517 -OEChem-05072408473D 55 57 0 1 0 0 0 0 0999 V2000 -5.2540 1.7363 0.7797 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7582 0.2452 -1.1093 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0987 0.3830 0.3395 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2220 0.5288 -2.0465 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0864 -1.2113 1.6571 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2347 0.3088 -0.1154 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3530 -0.7179 0.3339 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.8461 -0.2218 0.2456 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1595 -0.2838 0.3570 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4957 1.6678 0.5842 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9489 1.1765 0.9225 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1054 -2.1164 -0.2796 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9207 2.1828 0.4165 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1917 0.5452 -1.6465 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7218 -2.6582 0.0878 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3695 -1.6725 -0.2451 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4238 -0.2059 -1.1851 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7583 -1.1872 1.0555 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3535 0.6702 0.1757 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4036 -2.0426 -1.0181 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5952 0.0812 0.7580 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8195 0.3184 0.2838 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2224 1.2308 -0.8102 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0322 -0.2856 0.8685 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6496 1.5282 -0.4094 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1857 -0.8512 1.4163 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0750 -0.4441 1.4446 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8142 2.4359 0.1997 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2856 1.5729 1.6578 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7883 1.0491 2.0018 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2185 -2.0903 -1.3687 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8444 -2.8353 0.0880 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0292 3.1225 0.9736 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1288 2.4498 -0.6255 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3305 1.1583 -1.9301 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1232 -0.3829 -2.2193 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0520 1.0993 -2.0172 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5700 -3.6168 -0.4227 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6861 -2.8709 1.1638 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4197 -1.2040 -1.6345 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8996 0.4731 -1.8512 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8623 -2.1609 0.5659 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3529 -1.3614 2.0588 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7703 -0.7885 1.1889 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1642 1.6052 0.7138 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4991 0.9239 -0.8786 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2692 2.5781 1.2662 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1838 -1.3735 -1.3501 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4686 -3.0574 -1.4001 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4850 -0.5657 1.6261 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1177 0.2394 -2.0126 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6198 2.1380 -0.9061 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3162 1.6641 -1.2666 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7229 2.4027 0.2470 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5691 1.1325 -2.7253 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 47 1 0 0 0 0 2 17 1 0 0 0 0 2 51 1 0 0 0 0 3 24 1 0 0 0 0 3 25 1 0 0 0 0 4 23 1 0 0 0 0 4 55 1 0 0 0 0 5 24 2 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 6 14 1 0 0 0 0 7 8 1 0 0 0 0 7 12 1 0 0 0 0 7 26 1 0 0 0 0 8 11 1 0 0 0 0 8 17 1 0 0 0 0 8 18 1 0 0 0 0 9 16 1 0 0 0 0 9 19 1 0 0 0 0 9 27 1 0 0 0 0 10 13 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 13 1 0 0 0 0 11 30 1 0 0 0 0 12 15 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 15 16 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 16 20 2 0 0 0 0 17 40 1 0 0 0 0 17 41 1 0 0 0 0 18 42 1 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 19 21 1 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 20 48 1 0 0 0 0 20 49 1 0 0 0 0 21 22 2 0 0 0 0 21 50 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 23 25 1 0 0 0 0 23 52 1 0 0 0 0 25 53 1 0 0 0 0 25 54 1 0 0 0 0 M END > 5318517 > 0.8 > 1 10 5 7 4 3 8 9 6 2 > 23 1 -0.68 11 0.28 15 0.14 16 -0.28 17 0.28 19 0.14 2 -0.68 20 -0.3 21 -0.29 22 -0.12 23 0.42 24 0.71 25 0.28 3 -0.43 4 -0.68 47 0.4 48 0.15 49 0.15 5 -0.57 50 0.15 51 0.4 55 0.4 9 0.14 > 5 > 10 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 1 4 acceptor 1 4 donor 1 5 acceptor 5 3 22 23 24 25 rings 6 6 7 8 10 11 13 rings 6 6 7 9 12 15 16 rings > 25 > 6 > 0 > 1 > 0 > 0 > 1 > 1 > 0051277500000001 > 83.6789 > 50.809 > 10366900 7 18060132159069173451 10411042 1 17764589115976739879 10670039 82 18338531754892471852 10906281 52 18339656572272097257 11315181 36 18261393381593399920 11578080 2 17899407594095024349 12011746 2 18342733035955742517 12107183 9 17756980113333346016 12236239 1 18040434417084871064 12390115 104 17987534644882668433 12403814 3 17894625967726689095 12422481 6 17386003936127151095 12516196 113 11169916091373624886 12596602 18 17603866732105946602 12788726 201 18060147526758181632 12916748 109 18342183279999416792 13140716 1 18126006215813860131 13583140 156 17240485844329098617 14341114 176 17385442099166357626 14787075 74 18272930514369907569 14790565 3 18412550881441876377 15183329 4 18413110550688772622 15788980 27 16443066096993634052 17349148 13 18410295838890478693 17980427 23 18261120664482423461 19489759 90 17846497036844175441 19784866 170 18411424986119709593 200 152 14562530678231204905 21033648 144 18189605211059789268 21033648 29 16343697708116899552 23366157 5 18046069263347732098 23402539 116 18343857836029165125 23559900 14 18127705837521252630 23569917 315 18409448081267529523 3004659 81 18410294684467539450 474229 33 18412544323116206603 5104073 3 18267879289385747147 5283173 99 10807945833617609738 59755656 215 18130790035876034183 9981440 41 18409453574551164163 > 485.14 13.26 2.21 1.31 9.08 0.65 0.34 -4.11 -0.96 -1.1 -0.1 0.37 0 -0.89 > 1018.24 > 271.4 > 2 5 10 $$$$