17362846 -OEChem-05142400523D 49 52 0 0 0 0 0 0 0999 V2000 5.8512 1.3031 -0.3419 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.0381 0.3781 0.8213 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3089 1.5361 -0.3022 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0852 2.0519 0.3955 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4275 0.3774 0.4376 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5634 -0.8910 0.0820 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1599 1.1065 -0.0348 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4208 0.4045 -0.0737 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7576 1.0811 0.2205 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9755 0.4024 0.1824 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7714 -0.1520 -0.2464 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9064 -1.2255 -0.0145 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1262 2.4893 -0.2142 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7240 2.4640 0.0411 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1010 -0.3986 0.4260 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9083 3.1682 -0.1763 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2450 -1.9969 -0.3680 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2364 0.1861 -0.1352 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7539 -0.2069 0.7582 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1589 -0.3305 -0.3679 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4517 -2.5228 0.0994 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7330 0.8815 0.5074 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3084 -0.6132 -0.5322 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0377 -1.7822 0.5902 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1098 -2.5815 0.1932 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6727 -1.6244 -0.2511 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8321 -2.7078 -0.0206 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3913 -2.8510 -0.7929 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5040 2.0540 -0.8830 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9885 -0.6766 0.3238 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0001 3.1083 -0.3877 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1786 3.0586 0.0567 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3204 -0.6276 0.5586 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8821 4.2452 -0.3161 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5209 -0.6961 1.7105 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6605 -0.9194 -0.0719 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8213 0.5107 -0.5479 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8042 -3.3762 0.2796 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2176 -0.2176 -0.9729 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1847 -2.2744 1.0478 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0502 -3.6575 0.3338 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7439 -1.7845 -0.3421 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2499 -3.7070 0.0674 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1077 -3.9071 -0.8549 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7474 -2.5538 -1.7851 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2144 -2.7594 -0.0771 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6429 1.6955 -1.9087 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3773 1.8603 -0.2509 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3890 3.1415 -0.9402 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 15 1 0 0 0 0 2 19 1 0 0 0 0 3 18 1 0 0 0 0 3 29 1 0 0 0 0 4 22 2 0 0 0 0 5 9 1 0 0 0 0 5 22 1 0 0 0 0 5 33 1 0 0 0 0 6 8 2 0 0 0 0 6 12 1 0 0 0 0 7 8 1 0 0 0 0 7 10 2 0 0 0 0 7 13 1 0 0 0 0 9 10 1 0 0 0 0 9 14 2 0 0 0 0 10 30 1 0 0 0 0 11 12 1 0 0 0 0 11 20 2 0 0 0 0 12 21 2 0 0 0 0 13 16 2 0 0 0 0 13 31 1 0 0 0 0 14 16 1 0 0 0 0 14 32 1 0 0 0 0 15 18 2 0 0 0 0 15 24 1 0 0 0 0 16 34 1 0 0 0 0 17 23 2 0 0 0 0 17 25 1 0 0 0 0 17 28 1 0 0 0 0 18 23 1 0 0 0 0 19 22 1 0 0 0 0 19 35 1 0 0 0 0 19 36 1 0 0 0 0 20 26 1 0 0 0 0 20 37 1 0 0 0 0 21 27 1 0 0 0 0 21 38 1 0 0 0 0 23 39 1 0 0 0 0 24 25 2 0 0 0 0 24 40 1 0 0 0 0 25 41 1 0 0 0 0 26 27 2 0 0 0 0 26 42 1 0 0 0 0 27 43 1 0 0 0 0 28 44 1 0 0 0 0 28 45 1 0 0 0 0 28 46 1 0 0 0 0 29 47 1 0 0 0 0 29 48 1 0 0 0 0 29 49 1 0 0 0 0 M END > 17362846 > 1.2 > 3 64 38 43 21 62 55 22 81 48 80 75 71 4 65 54 67 89 5 58 82 92 78 10 44 56 30 61 90 25 85 84 2 24 32 51 83 73 26 66 8 53 50 20 59 72 34 93 69 17 68 57 9 35 52 47 76 11 86 49 33 70 40 88 60 31 7 12 87 16 36 79 1 42 23 18 91 39 28 46 77 14 19 13 27 6 63 41 45 29 74 37 15 > 41 1 -0.08 10 -0.15 11 0.04 12 0.23 13 -0.15 14 -0.15 15 0.08 16 -0.15 17 -0.14 18 0.08 19 0.34 2 -0.36 20 -0.15 21 -0.15 22 0.57 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 0.14 29 0.28 3 -0.36 30 0.15 31 0.15 32 0.15 33 0.37 34 0.15 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.15 5 -0.55 6 -0.57 7 0.05 8 0.33 9 0.12 > 7 > 9 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 donor 1 6 acceptor 5 1 6 8 11 12 rings 6 11 12 20 21 26 27 rings 6 15 17 18 23 24 25 rings 6 7 9 10 13 14 16 rings > 29 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 0108EF9E00000003 > 98.3663 > 45.76 > 10 15 11384110843236609452 10369192 42 7781514811319473449 10411042 1 18411420597001451152 10693767 8 18335135367753538226 10917259 69 18192145989475139861 11135609 99 18272652393435711662 11386260 185 17023187184036757660 11672396 167 18341888637244366351 11719270 70 18131071532470376510 12013929 27 18190737738618446375 12082328 90 18409163329698854717 12202916 173 18408044001177416906 12539745 222 17702950215456327592 12539765 74 10953742184379726816 12592606 108 18411698794158063494 12645989 146 18335985341733748669 13248334 5 18122907800785610008 13885169 127 18408885101237852197 14068700 675 18343305868175803472 14178184 131 17988359390273351951 14400156 413 18341040913600801832 14617042 71 8430327848500519559 14931854 50 17676485038451184506 15064986 266 18115033013308362521 15183329 4 17894343393750118545 15198563 99 16515679996992402780 15320294 125 17561079254749888271 15419008 91 18268126769158953801 15510800 12 17988371369105172534 15690457 1 18272650160416915534 15979999 66 18261114093093381188 16126227 98 9079108960312811929 16991971 28 18343033181513972494 1768 124 18131355181391648398 18603816 31 17632003231152043279 19301676 85 18260835873665074706 20028762 73 18342742893048728774 20105231 36 18114752637954783931 2026 5 18342457062996526127 20982279 24 17678186095907087099 21130935 74 18343021111817295624 21197605 99 18343867698166289558 212700 22 18342734100987189886 21585483 132 18268695259746930359 22224240 67 12031784756200611468 23389318 12 18334584564383880484 23522609 53 18051168931696085256 23528940 14 18191017908595466674 23559900 14 18336263552371992153 23576562 1 16589161604395959727 25025965 108 17988350564590442279 3004659 81 18187643634754483841 3103668 31 17823129030389363757 3627633 1 18338801083633980600 3711267 37 12685095864937272078 406291 66 18343302578125248734 5109719 28 9223227481494130436 531348 171 18412543250281724495 5385378 56 10807943643991273460 54039377 194 18413672417920143022 5718773 13 18411982459884333346 5758199 1 10303814280688838632 58083652 198 16200423689739510433 6201320 221 16806985686252070618 6691757 9 15697991951353323205 96874 4 18272367598381085823 9689198 14 7853573521832457608 99344 41 18341896251477537831 9953998 17 12103848969421088615 9962374 69 18270674380981803694 > 573.09 30.9 3.41 0.77 6.63 0.17 -0.01 23.57 -6.24 0.36 -0.35 0.64 0.02 -0.16 > 1243.835 > 313.7 > 2 5 10 $$$$