44410718 -OEChem-04192421363D 48 51 0 0 0 0 0 0 0999 V2000 1.1428 -2.0520 -2.5979 S 0 0 0 0 0 0 0 0 0 0 0 0 2.0945 1.0240 2.3177 F 0 0 0 0 0 0 0 0 0 0 0 0 1.4019 1.8406 0.4170 F 0 0 0 0 0 0 0 0 0 0 0 0 2.6295 3.0543 1.7392 F 0 0 0 0 0 0 0 0 0 0 0 0 3.3276 2.2928 -1.5156 F 0 0 0 0 0 0 0 0 0 0 0 0 5.4031 1.8534 -1.0231 F 0 0 0 0 0 0 0 0 0 0 0 0 4.3713 3.4760 -0.0082 F 0 0 0 0 0 0 0 0 0 0 0 0 4.9574 -3.4658 0.5233 F 0 0 0 0 0 0 0 0 0 0 0 0 4.7396 1.2884 1.6180 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1608 -2.4341 1.3197 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5694 -2.6720 3.1043 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7210 1.2422 0.5882 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5409 -0.1452 0.0716 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4498 1.7982 1.2673 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2134 2.2268 -0.4957 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5636 -0.4115 -0.8876 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3494 -1.1770 0.5484 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3951 -1.7094 -1.3700 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6747 -0.7662 -0.3842 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8855 -0.3922 0.3626 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1811 -2.4749 0.0659 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8514 -1.7739 0.1155 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2039 -2.7411 -0.8933 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3353 -1.5554 -1.7369 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6890 -2.1769 -0.5432 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3036 -0.1503 -1.5866 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8500 0.6347 -0.0208 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1410 -0.5436 -2.2579 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1514 -1.0402 1.5088 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2907 -2.1064 2.0525 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9444 0.3001 -0.8185 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6777 1.9498 0.4110 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8665 1.2807 -1.1843 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5998 2.9305 0.0452 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6944 2.5958 -0.7523 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9380 0.3865 -1.2766 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1210 -1.0153 1.2948 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0870 -3.7590 -1.2568 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6097 1.2669 1.1831 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0816 -2.9718 -0.1181 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9064 0.6421 -2.0231 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8806 -0.0454 -3.1890 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0311 -0.8068 2.1042 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0926 -0.7202 -1.1643 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8295 2.2272 1.0324 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7185 1.0204 -1.8056 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4657 3.9545 0.3811 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4123 3.3594 -1.0371 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 1 24 1 0 0 0 0 2 14 1 0 0 0 0 3 14 1 0 0 0 0 4 14 1 0 0 0 0 5 15 1 0 0 0 0 6 15 1 0 0 0 0 7 15 1 0 0 0 0 8 21 1 0 0 0 0 9 12 1 0 0 0 0 9 39 1 0 0 0 0 10 22 1 0 0 0 0 10 30 1 0 0 0 0 11 30 2 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 13 16 1 0 0 0 0 13 17 2 0 0 0 0 16 18 2 0 0 0 0 16 36 1 0 0 0 0 17 21 1 0 0 0 0 17 37 1 0 0 0 0 18 23 1 0 0 0 0 19 20 1 0 0 0 0 19 22 2 0 0 0 0 19 26 1 0 0 0 0 20 27 1 0 0 0 0 20 29 2 0 0 0 0 21 23 2 0 0 0 0 22 25 1 0 0 0 0 23 38 1 0 0 0 0 24 25 2 0 0 0 0 24 28 1 0 0 0 0 25 40 1 0 0 0 0 26 28 2 0 0 0 0 26 41 1 0 0 0 0 27 31 2 0 0 0 0 27 32 1 0 0 0 0 28 42 1 0 0 0 0 29 30 1 0 0 0 0 29 43 1 0 0 0 0 31 33 1 0 0 0 0 31 44 1 0 0 0 0 32 34 2 0 0 0 0 32 45 1 0 0 0 0 33 35 2 0 0 0 0 33 46 1 0 0 0 0 34 35 1 0 0 0 0 34 47 1 0 0 0 0 35 48 1 0 0 0 0 M END > 44410718 > 1 > 1 9 92 80 77 15 82 42 58 100 37 46 50 53 69 70 79 11 10 90 38 71 63 75 30 68 47 13 59 67 35 25 33 6 60 44 40 52 14 99 97 61 64 98 84 87 86 72 66 74 85 95 56 73 88 55 51 16 65 101 54 89 57 4 34 93 78 81 83 20 96 28 3 102 18 62 29 19 27 48 91 12 5 36 49 39 76 94 23 41 22 32 31 45 26 17 2 8 24 21 43 7 > 48 1 -0.2 10 -0.23 11 -0.57 12 0.42 13 -0.14 14 1.02 15 1.02 16 -0.15 17 -0.15 18 0.1 19 0.03 2 -0.34 20 -0.06 21 0.19 22 0.08 23 -0.15 24 0.1 25 -0.15 26 -0.15 27 0.03 28 -0.15 29 -0.14 3 -0.34 30 0.71 31 -0.15 32 -0.15 33 -0.15 34 -0.15 35 -0.15 36 0.15 37 0.15 38 0.15 39 0.4 4 -0.34 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 5 -0.34 6 -0.34 7 -0.34 8 -0.19 9 -0.68 > 6 > 7 1 11 acceptor 1 9 acceptor 1 9 donor 6 10 19 20 22 29 30 rings 6 13 16 17 18 21 23 rings 6 19 22 24 25 26 28 rings 6 27 31 32 33 34 35 rings > 35 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 02A5A75E00000001 > 103.1825 > 35.55 > 10369192 42 17826804938795339764 10674148 151 15430895198406537814 10763959 59 18058456408796131950 10811444 77 18272082743634151117 11135609 12 18261664897168555944 11370993 144 18260266347672759743 11456790 92 18046631097136391715 11578080 2 18187939394718613271 12128747 34 18335706014076915119 12166972 35 16773231769404318031 12633257 1 17603855745500481644 13402501 40 18341328882155554909 13583140 156 18199194051875803115 13878862 14 18269535196314029349 14251764 38 18200038326666910185 14705955 166 18042959866165903029 14951699 99 18041572428267025013 15183329 4 17489868220436477449 15297060 5 15792026545147341594 15419009 47 13036420577697957568 16067690 210 17749108855672661277 19304152 47 17834390503410874568 20554085 129 17749949935376274121 21033648 29 18040724632715628969 21133410 52 14659045392590755287 21475661 188 18412262801031856439 21641784 216 15195286375023078203 22122407 14 18272656718741929177 22223350 30 17822871805203570619 23559900 14 17896057489012106023 2838139 119 18199742545544208717 3044373 193 18202005374586198359 3298306 158 18130784594574677401 44880168 125 16371282217170113435 57724786 102 18408600366465074748 6086070 43 17774999124236789716 6371009 1 17916014673317780153 6371380 46 18042126457716095339 77296 10 18131343125391912695 > 655.61 15.21 4.06 2.22 12.82 1.35 -0.57 8.93 0.12 -3.14 -0.74 0.68 -1.2 2.47 > 1445.804 > 358.4 > 2 5 10 $$$$