9821569 -OEChem-04242406083D 66 68 0 1 0 0 0 0 0999 V2000 -1.0747 -2.0154 -1.2456 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7836 1.7918 1.7787 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0813 3.2476 1.5560 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1366 -0.7026 -1.0228 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4152 0.4024 -0.2243 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1585 -1.4182 -1.9888 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3993 -0.1260 -1.6902 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3546 0.9274 0.8871 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0841 -0.1054 0.2872 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5083 -1.2647 -0.2505 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7702 1.1728 0.4230 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5571 -0.5178 -3.0822 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8559 -2.6031 -2.6793 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2225 0.7101 -0.7543 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7078 -1.5540 1.7280 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3698 0.5950 1.2733 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3981 -1.0481 1.2268 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7167 -1.7416 0.2303 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8583 0.1247 1.7432 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8702 -0.4902 1.5969 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6442 1.9658 1.3495 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2210 -2.8767 1.0596 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6001 -1.9015 3.2510 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1806 -0.0693 0.1518 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3420 0.9269 0.0502 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6405 1.3695 -1.3842 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7999 2.3660 -1.4258 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0810 2.8344 -2.8446 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4666 -1.4601 -0.2920 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1948 1.2413 -0.9004 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1435 0.4922 -2.5570 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0276 -0.9479 -2.0514 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3799 0.2267 1.7318 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9750 1.8806 1.2635 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3226 -0.1206 -3.7550 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8363 -1.0815 -3.6870 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9977 0.3240 -2.6629 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1348 -3.1996 -3.2509 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6444 -2.2783 -3.3650 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2946 -3.2821 -1.9389 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2406 0.9277 -1.0663 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1030 -2.6550 -0.2103 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3892 0.6856 2.5080 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7860 -0.9024 2.0422 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6327 0.4071 2.1819 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7201 1.4615 2.3182 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6607 2.0928 0.9623 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3241 -2.7844 -0.0263 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5391 -3.7121 1.2604 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2028 -3.1622 1.4561 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3666 -1.0180 3.8557 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8096 -2.6405 3.4284 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5400 -2.3168 3.6331 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4361 -0.9465 -0.4513 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2901 0.3815 -0.3012 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1463 2.1135 2.4387 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1079 1.8095 0.6585 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2416 0.4727 0.4837 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0483 3.6997 0.6954 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7437 1.8278 -1.8185 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8844 0.4926 -1.9959 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7036 1.9030 -1.0129 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5663 3.2360 -0.8011 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2059 3.3326 -3.2740 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3481 1.9916 -3.4901 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9136 3.5449 -2.8514 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 10 1 0 0 0 0 2 16 1 0 0 0 0 2 56 1 0 0 0 0 3 21 1 0 0 0 0 3 59 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 4 29 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 5 30 1 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 7 14 1 0 0 0 0 7 31 1 0 0 0 0 7 32 1 0 0 0 0 8 11 1 0 0 0 0 8 33 1 0 0 0 0 8 34 1 0 0 0 0 9 10 1 0 0 0 0 9 16 2 0 0 0 0 10 18 2 0 0 0 0 11 14 2 0 0 0 0 11 21 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 41 1 0 0 0 0 15 17 1 0 0 0 0 15 20 1 0 0 0 0 15 22 1 0 0 0 0 15 23 1 0 0 0 0 16 19 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 18 42 1 0 0 0 0 19 43 1 0 0 0 0 20 24 1 0 0 0 0 20 44 1 0 0 0 0 20 45 1 0 0 0 0 21 46 1 0 0 0 0 21 47 1 0 0 0 0 22 48 1 0 0 0 0 22 49 1 0 0 0 0 22 50 1 0 0 0 0 23 51 1 0 0 0 0 23 52 1 0 0 0 0 23 53 1 0 0 0 0 24 25 1 0 0 0 0 24 54 1 0 0 0 0 24 55 1 0 0 0 0 25 26 1 0 0 0 0 25 57 1 0 0 0 0 25 58 1 0 0 0 0 26 27 1 0 0 0 0 26 60 1 0 0 0 0 26 61 1 0 0 0 0 27 28 1 0 0 0 0 27 62 1 0 0 0 0 27 63 1 0 0 0 0 28 64 1 0 0 0 0 28 65 1 0 0 0 0 28 66 1 0 0 0 0 M END > 9821569 > 1 > 2 22 19 15 9 6 1 16 14 8 7 10 17 4 20 18 21 11 12 5 13 3 > 22 1 -0.36 10 0.08 11 -0.28 14 -0.29 15 0.14 16 0.08 17 -0.14 18 -0.15 19 -0.15 2 -0.53 21 0.42 3 -0.68 41 0.15 42 0.15 43 0.15 5 0.14 56 0.45 59 0.4 6 0.28 7 0.14 8 0.14 9 -0.14 > 7.8 > 12 1 1 acceptor 1 2 donor 1 28 hydrophobe 1 3 acceptor 1 3 donor 3 15 20 24 hydrophobe 3 15 22 23 hydrophobe 3 25 26 27 hydrophobe 3 6 12 13 hydrophobe 6 1 4 5 6 9 10 rings 6 4 5 7 8 11 14 rings 6 9 10 16 17 18 19 rings > 28 > 2 > 0 > 0 > 0 > 0 > 1 > 3 > 0095DD8100000002 > 76.709 > 61.344 > 10369192 42 17168717448051791252 10794284 68 18123773086534662403 10906281 52 17986685766546321345 11112241 14 16732973245594503671 11273773 42 18335429010272365092 11578080 2 17530692012927152434 12342043 65 15768082651954318054 12616971 3 18262783082960824074 12760667 363 13613980906702260052 13140716 1 17414678155982519251 13383665 225 17845386445151205713 13544592 145 15697989752071818162 13782708 43 14907602563133884351 14251757 5 17561360695050484881 14790565 3 17774715343268842777 14840074 17 18408324375935221717 15021287 119 17899398810723295610 15131766 46 18040988587650886476 15475509 8 16773805787593651201 15510800 12 14476971078042839204 15519825 34 11242254125486625796 15575132 122 18339362959602426213 15685185 35 17970926672375604444 18393751 57 16153714279601834648 20771845 171 18269829814418277055 21033648 29 15911605036486786123 21307412 95 15482683389537197508 21315764 119 17632027364404480612 21401589 2 16371282359441272380 22122407 14 17678163919930114557 22849339 104 17489297654888804015 23522609 53 18269850730708866993 23559900 14 16272200920970260608 23569914 2 15794779769334256780 2838139 119 17386272277980041492 32027 91 13542463172609871684 350125 39 17559935698770593369 3729539 64 15123244182194464172 38570 142 18337122206654771740 392239 28 14201400456438848901 4058900 60 17629774370700377443 4258327 124 18261101990159208461 42767 28 17131011840387764452 508706 21 16486674987499259767 5104073 3 15069171260902177041 563151 40 15839615555691133689 56638632 10 17532379857923825012 58260988 647 13614524064702751717 6034566 193 17823137981427222582 6608658 132 18342175553074527409 7399639 24 16153705392908518858 > 558.62 14.66 3.21 2.96 14.98 0.21 -0.47 13.9 8.55 8.35 -0.18 -5.3 0.72 2.78 > 1160.967 > 318.4 > 2 5 10 $$$$