5318096 -OEChem-05052414433D 56 60 0 1 0 0 0 0 0999 V2000 -4.2214 -0.6754 -1.3813 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4427 -4.8628 0.7704 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1419 -1.1523 -4.2219 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8850 2.5006 -1.6914 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2413 4.7398 1.4092 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9008 0.8463 2.1860 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4719 0.2334 -0.6146 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0385 0.0854 -0.0042 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1228 -1.0919 -0.2984 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0001 -1.2875 0.6549 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2813 -1.9487 0.4168 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0444 0.2944 -1.0517 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2141 1.4402 -0.0725 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4022 -1.4926 -0.6683 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7139 -3.2173 0.7842 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0221 -1.7868 1.3608 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9769 1.3135 -0.8868 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0947 -0.5352 -2.1676 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6795 2.4184 -0.9477 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4259 1.5651 1.2983 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8403 -2.7649 -0.3010 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0012 -3.6218 0.4220 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2682 -1.1138 1.5711 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0878 -0.3437 -3.1283 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9701 1.5050 -1.8474 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3612 3.5285 -0.4488 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1077 2.6751 1.7971 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0254 0.6764 -2.9682 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5753 3.6568 0.9235 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3266 -1.2552 0.6561 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4633 -0.2960 2.6985 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5407 -0.5999 0.8617 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6774 0.3593 2.9040 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7161 0.2074 1.9856 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4239 0.3149 -1.7088 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1097 0.8340 0.7869 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0720 -3.8938 1.3399 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9544 -2.7724 1.8132 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9404 1.9658 -0.0181 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3703 -1.3348 -2.2987 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5200 2.3322 -2.0191 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0736 0.8114 1.9970 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8381 -3.0959 -0.5801 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7205 4.2863 -1.1399 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2723 2.7691 2.8670 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0653 -1.1321 -1.5401 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7969 0.8201 -3.7206 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2161 -1.8907 -0.2202 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6648 -0.1644 3.4258 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3505 -4.9791 0.4413 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3425 -0.7279 0.1395 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8079 0.9872 3.7812 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4196 -1.8016 -4.1705 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4979 2.4867 -2.4465 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4916 5.3152 0.6660 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5031 0.6301 1.4535 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 46 1 0 0 0 0 2 22 1 0 0 0 0 2 50 1 0 0 0 0 3 24 1 0 0 0 0 3 53 1 0 0 0 0 4 25 1 0 0 0 0 4 54 1 0 0 0 0 5 29 1 0 0 0 0 5 55 1 0 0 0 0 6 34 1 0 0 0 0 6 56 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 13 1 0 0 0 0 7 35 1 0 0 0 0 8 10 1 0 0 0 0 8 12 1 0 0 0 0 8 36 1 0 0 0 0 9 11 2 0 0 0 0 9 14 1 0 0 0 0 10 11 1 0 0 0 0 10 16 2 0 0 0 0 11 15 1 0 0 0 0 12 17 2 0 0 0 0 12 18 1 0 0 0 0 13 19 2 0 0 0 0 13 20 1 0 0 0 0 14 21 2 0 0 0 0 15 22 2 0 0 0 0 15 37 1 0 0 0 0 16 23 1 0 0 0 0 16 38 1 0 0 0 0 17 25 1 0 0 0 0 17 39 1 0 0 0 0 18 24 2 0 0 0 0 18 40 1 0 0 0 0 19 26 1 0 0 0 0 19 41 1 0 0 0 0 20 27 2 0 0 0 0 20 42 1 0 0 0 0 21 22 1 0 0 0 0 21 43 1 0 0 0 0 23 30 2 0 0 0 0 23 31 1 0 0 0 0 24 28 1 0 0 0 0 25 28 2 0 0 0 0 26 29 2 0 0 0 0 26 44 1 0 0 0 0 27 29 1 0 0 0 0 27 45 1 0 0 0 0 28 47 1 0 0 0 0 30 32 1 0 0 0 0 30 48 1 0 0 0 0 31 33 2 0 0 0 0 31 49 1 0 0 0 0 32 34 2 0 0 0 0 32 51 1 0 0 0 0 33 34 1 0 0 0 0 33 52 1 0 0 0 0 M END > 5318096 > 0.8 > 1 > 54 1 -0.53 10 -0.17 11 0.03 12 -0.14 13 -0.14 14 0.08 15 -0.15 16 -0.18 17 -0.15 18 -0.15 19 -0.15 2 -0.53 20 -0.15 21 -0.15 22 0.08 23 0.03 24 0.08 25 0.08 26 -0.15 27 -0.15 28 -0.15 29 0.08 3 -0.53 30 -0.15 31 -0.15 32 -0.15 33 -0.15 34 0.08 37 0.15 38 0.15 39 0.15 4 -0.53 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.45 47 0.15 48 0.15 49 0.15 5 -0.53 50 0.45 51 0.15 52 0.15 53 0.45 54 0.45 55 0.45 56 0.45 6 -0.53 7 0.29 8 0.28 9 -0.14 > 3.4 > 11 1 1 donor 1 2 donor 1 3 donor 1 4 donor 1 5 donor 1 6 donor 5 7 8 9 10 11 rings 6 12 17 18 24 25 28 rings 6 13 19 20 26 27 29 rings 6 23 30 31 32 33 34 rings 6 9 11 14 15 21 22 rings > 34 > 2 > 0 > 1 > 0 > 0 > 1 > 700 > 005125D000000001 > 105.8698 > 55.903 > 11049842 53 18193289502451630486 11578080 2 16630541625938943251 11582403 64 17556266532929839844 12128747 34 18058435522903051058 12160290 23 18272095976823710477 12293681 160 16887823189215499220 12549972 3 17630908026658948878 12788726 201 18339651135107147149 13009979 54 17895747525474875738 133893 2 16515688887717356254 13965767 371 17538258667207767274 14028597 1 17607264317472287681 14068700 675 17825647096715764570 14468879 13 17274242968683859689 14747281 78 17346041043850217600 14955137 171 17462585909271631058 15163728 17 17131540661982821072 15219462 58 18200292408157454626 16090146 7 18187356598433674963 17818456 19 18187916287831392983 21033648 29 17905305352701707176 22149856 69 17905340529481309361 23559900 14 18336817654803793506 244849 19 17417822690201554487 27425 322 17771612465484144021 3380486 145 14811339839481623873 376196 1 17056642973127374153 394222 165 17172122489181009196 469060 322 16734638980658237848 550186 7 18130779101295395652 5895379 119 18409735058254257318 6086070 43 17977949313656873539 6523845 18 17768277642601129977 9658208 31 17985845747946348041 9849439 229 18054509102329744289 9981440 41 16915633952675792792 > 664.49 9.26 4.76 3.21 4.31 0.16 2 -3.3 -3.61 -9.6 -1.54 4.82 -0.7 -2.01 > 1495.556 > 350.7 > 2 5 10 $$$$