122738 -OEChem-04262411273D 68 73 0 1 0 0 0 0 0999 V2000 -3.3226 -0.4447 -1.1163 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0156 -0.1091 0.5140 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9564 1.1853 -1.5935 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4888 -1.4153 1.2012 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9995 -2.4987 1.3499 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3766 -2.4811 4.6900 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4806 -3.4562 -1.2304 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7106 -4.7334 -3.0736 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2134 4.1346 2.6001 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2801 5.3570 0.3438 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9391 0.6436 -3.4522 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1759 3.0853 -2.9713 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4776 -0.8751 -0.4282 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1781 0.4972 -0.3563 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0351 -1.2973 0.9438 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6839 0.3382 -0.0985 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3618 -1.9047 -1.1069 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2951 -0.8849 1.3851 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7748 -1.2922 2.6365 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9855 -0.3276 1.9779 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1242 0.5911 1.1014 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1375 -0.8782 3.1227 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7046 -1.6337 -1.4033 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7653 -2.0935 1.7615 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3787 1.6828 0.0232 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8254 -3.1480 -1.4808 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9571 -2.0838 3.4543 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3066 -2.4831 3.0178 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9405 1.2563 0.0089 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4872 -2.5801 -2.0713 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6132 -4.0968 -2.1334 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4808 2.3020 1.2676 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9433 -3.8119 -2.4297 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9134 2.2941 -1.1095 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0694 0.6413 -1.2354 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5607 2.4811 0.2516 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1196 3.5370 1.3797 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5521 3.5289 -0.9975 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6552 4.1505 0.2470 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8203 1.2525 -2.2396 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3114 3.0923 -0.7524 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4412 2.4782 -1.9980 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3854 -0.7693 -1.1020 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7225 1.1280 0.4166 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8522 -0.1822 0.8523 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8498 0.2031 2.3945 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6943 1.3920 1.7210 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0057 -0.1038 3.8881 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6489 -1.7370 3.5733 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9332 -3.1004 3.6572 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3917 0.6804 -2.3010 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5247 -2.3577 -2.3098 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1883 -5.0564 -2.4182 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0603 1.8238 2.1490 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8378 1.8334 -2.0904 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1898 -1.0679 0.6246 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5958 -0.3176 -1.4307 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4688 2.9681 1.2187 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4059 -3.0415 2.0468 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6815 -3.0188 5.1065 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6683 -4.3521 -1.5589 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9654 4.0027 -1.8837 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7902 4.0467 -0.5507 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1741 -5.5262 -3.2459 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7878 3.5665 3.2650 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2590 5.6386 1.2750 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4435 -0.1932 -3.4375 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5291 3.9229 -2.6254 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 23 1 0 0 0 0 2 18 1 0 0 0 0 2 21 1 0 0 0 0 3 14 1 0 0 0 0 3 51 1 0 0 0 0 4 20 1 0 0 0 0 4 56 1 0 0 0 0 5 24 1 0 0 0 0 5 59 1 0 0 0 0 6 27 1 0 0 0 0 6 60 1 0 0 0 0 7 26 1 0 0 0 0 7 61 1 0 0 0 0 8 33 1 0 0 0 0 8 64 1 0 0 0 0 9 37 1 0 0 0 0 9 65 1 0 0 0 0 10 39 1 0 0 0 0 10 66 1 0 0 0 0 11 40 1 0 0 0 0 11 67 1 0 0 0 0 12 42 1 0 0 0 0 12 68 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 17 1 0 0 0 0 13 43 1 0 0 0 0 14 16 1 0 0 0 0 14 44 1 0 0 0 0 15 18 1 0 0 0 0 15 24 2 0 0 0 0 16 25 1 0 0 0 0 16 45 1 0 0 0 0 17 23 1 0 0 0 0 17 26 2 0 0 0 0 18 19 2 0 0 0 0 19 22 1 0 0 0 0 19 27 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 46 1 0 0 0 0 21 29 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 23 30 2 0 0 0 0 24 28 1 0 0 0 0 25 32 2 0 0 0 0 25 34 1 0 0 0 0 26 31 1 0 0 0 0 27 28 2 0 0 0 0 28 50 1 0 0 0 0 29 35 2 0 0 0 0 29 36 1 0 0 0 0 30 33 1 0 0 0 0 30 52 1 0 0 0 0 31 33 2 0 0 0 0 31 53 1 0 0 0 0 32 37 1 0 0 0 0 32 54 1 0 0 0 0 34 38 2 0 0 0 0 34 55 1 0 0 0 0 35 40 1 0 0 0 0 35 57 1 0 0 0 0 36 41 2 0 0 0 0 36 58 1 0 0 0 0 37 39 2 0 0 0 0 38 39 1 0 0 0 0 38 62 1 0 0 0 0 40 42 2 0 0 0 0 41 42 1 0 0 0 0 41 63 1 0 0 0 0 M END > 122738 > 1 > 7 41 20 17 47 4 11 52 15 9 28 6 25 10 12 51 36 2 40 44 23 35 27 43 49 26 16 31 32 42 18 3 29 24 22 13 48 37 8 1 39 14 34 46 50 45 5 38 30 21 33 19 > 61 1 -0.36 10 -0.53 11 -0.53 12 -0.53 13 0.29 14 0.28 15 -0.14 16 0.42 17 -0.14 18 0.08 19 -0.14 2 -0.36 20 0.28 21 0.42 22 0.14 23 0.08 24 0.08 25 -0.14 26 0.08 27 0.08 28 -0.15 29 -0.14 3 -0.68 30 -0.15 31 -0.15 32 -0.15 33 0.08 34 -0.15 35 -0.15 36 -0.15 37 0.08 38 -0.15 39 0.08 4 -0.68 40 0.08 41 -0.15 42 0.08 5 -0.53 50 0.15 51 0.4 52 0.15 53 0.15 54 0.15 55 0.15 56 0.4 57 0.15 58 0.15 59 0.45 6 -0.53 60 0.45 61 0.45 62 0.15 63 0.15 64 0.45 65 0.45 66 0.45 67 0.45 68 0.45 7 -0.53 8 -0.53 9 -0.53 > 4.6 > 20 1 1 acceptor 1 10 donor 1 11 donor 1 12 donor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 donor 1 6 donor 1 7 donor 1 8 donor 1 9 donor 6 1 13 14 16 17 23 rings 6 15 18 19 24 27 28 rings 6 17 23 26 30 31 33 rings 6 2 18 19 20 21 22 rings 6 25 32 34 37 38 39 rings 6 29 35 36 40 41 42 rings > 42 > 5 > 0 > 0 > 0 > 0 > 1 > 986 > 0001DF7200000007 > 134.7637 > 101.584 > 10794284 68 18193575569607787883 10842051 180 17749961093426841033 11049842 53 17985532377994384182 11093857 51 17698718108584291901 11115154 58 17836071644332655455 11505856 67 18336830883292132493 11763715 3 17763703918858510619 12788726 201 18195507389567373959 13617811 41 18200293542434886167 13782708 43 16342855615396603911 14395042 70 17266977267584586665 15198563 99 18056476386492514301 15297060 5 17630594635980878145 15448158 71 18041832901339545548 15968369 153 17833573548939002080 16991981 162 18272097135816755177 19309040 13 18116455737872262548 19311894 1 18271812345157141796 19319366 153 17968095279240590456 21033650 10 18339083817098347136 21458453 9 14779563282595622825 21756936 100 18114194068028856920 21772528 278 17605865644514924556 22122407 14 17169814588551808101 23559900 14 17266366987354617949 24180151 214 17606385799356283715 27425 322 18115035103770804775 3178227 256 17242462607971078920 50150288 127 18335702788683317147 5223283 242 13901617469181887129 550186 7 18192739875813510323 57527295 17 18337960086619240652 57527306 92 18049747375394315643 57527585 21 18117281565283252982 6058803 2 18190717830632405194 6523845 18 17774732965535437001 6608658 132 18265608956513833757 6700243 42 17629761429352257926 > 793.91 11.83 6.61 4.08 9.68 2.62 1.92 15.82 -6.47 -10.47 -1.75 2.99 -3.3 -7.96 > 1788.776 > 411.1 > 2 5 10 $$$$