15051719 -OEChem-05072404193D 62 65 0 1 0 0 0 0 0999 V2000 -2.0081 0.3764 -1.4517 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5248 0.1635 0.3065 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4882 2.6483 0.0174 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5696 -4.5987 0.4918 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2496 0.8518 2.3642 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4681 -1.0129 -1.4437 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7478 1.5625 -1.3529 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9535 -0.7392 -0.8354 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0847 4.5309 1.2007 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4905 -1.0961 2.7462 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9259 -2.4423 -0.1261 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7719 -0.1009 -1.9230 N 0 0 2 0 0 0 0 0 0 0 0 0 -1.7063 4.6271 -1.0652 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1712 -1.7295 -0.2237 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5354 -2.3536 -1.4171 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2152 -0.2075 -0.1456 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9118 -1.4612 -2.4548 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1729 0.4269 0.8312 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2270 0.4184 0.2262 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3823 0.1507 -1.1508 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8072 -3.6382 0.5617 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5365 1.8769 1.1976 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3594 0.6289 1.0238 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6682 0.0953 -1.7022 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3939 -3.6422 1.4678 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5568 -0.3136 -0.4436 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7877 0.3145 -0.8993 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6338 0.5805 0.4601 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1535 0.2580 -1.4964 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8553 0.1503 0.1437 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7860 3.9832 0.1447 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8824 -0.1173 3.1585 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7054 0.2159 4.6102 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0625 1.6379 -1.8884 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3985 -2.0448 -0.9324 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9661 -2.2357 0.3087 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9256 -3.2794 -1.8159 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5763 -1.4232 -3.3260 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0405 -1.8784 -2.8014 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1742 -0.1649 1.7564 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8293 2.2874 1.9274 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5356 1.9303 1.6453 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7907 -0.1145 -2.7624 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7295 -4.6707 1.6259 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2157 -3.0733 1.0234 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1220 -3.1949 2.4276 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5118 0.7615 1.0765 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1134 0.0221 -2.5678 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6831 -0.2267 -0.4636 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9625 -0.2389 1.1593 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8929 1.2426 0.1433 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4544 4.1294 -1.9126 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8964 5.6200 -1.1491 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1608 1.1857 4.8243 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1997 -0.5455 5.2201 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6413 0.2262 4.8586 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7491 1.0037 -1.3204 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0653 1.3488 -2.9436 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4053 2.6732 -1.8095 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5216 -2.1572 -0.2889 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1543 -2.7564 -0.5872 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1478 -2.2895 -1.9694 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 16 1 0 0 0 0 2 16 1 0 0 0 0 2 26 1 0 0 0 0 3 22 1 0 0 0 0 3 31 1 0 0 0 0 4 21 2 0 0 0 0 5 23 1 0 0 0 0 5 32 1 0 0 0 0 6 26 2 0 0 0 0 7 29 1 0 0 0 0 7 34 1 0 0 0 0 8 29 1 0 0 0 0 8 35 1 0 0 0 0 9 31 2 0 0 0 0 10 32 2 0 0 0 0 11 14 1 0 0 0 0 11 15 1 0 0 0 0 11 21 1 0 0 0 0 12 17 1 0 0 0 0 12 20 1 0 0 0 0 13 31 1 0 0 0 0 13 52 1 0 0 0 0 13 53 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 36 1 0 0 0 0 15 17 1 0 0 0 0 15 37 1 0 0 0 0 16 18 1 0 0 0 0 17 38 1 0 0 0 0 17 39 1 0 0 0 0 18 19 1 0 0 0 0 18 22 1 0 0 0 0 18 40 1 0 0 0 0 19 20 2 0 0 0 0 19 23 1 0 0 0 0 20 24 1 0 0 0 0 21 25 1 0 0 0 0 22 41 1 0 0 0 0 22 42 1 0 0 0 0 23 28 2 0 0 0 0 24 27 2 0 0 0 0 24 43 1 0 0 0 0 25 44 1 0 0 0 0 25 45 1 0 0 0 0 25 46 1 0 0 0 0 26 30 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 28 47 1 0 0 0 0 29 48 1 0 0 0 0 30 49 1 0 0 0 0 30 50 1 0 0 0 0 30 51 1 0 0 0 0 32 33 1 0 0 0 0 33 54 1 0 0 0 0 33 55 1 0 0 0 0 33 56 1 0 0 0 0 34 57 1 0 0 0 0 34 58 1 0 0 0 0 34 59 1 0 0 0 0 35 60 1 0 0 0 0 35 61 1 0 0 0 0 35 62 1 0 0 0 0 M END > 15051719 > 1.2 > 1 36 55 20 47 42 65 78 70 75 10 74 71 49 5 61 62 45 59 40 69 39 68 56 50 31 2 32 57 72 28 34 24 44 66 77 60 19 26 22 76 43 11 73 14 25 54 3 27 15 46 48 33 63 38 30 18 23 52 17 4 16 58 29 9 64 51 21 6 53 79 41 67 8 37 12 13 35 7 > 41 1 -0.26 10 -0.57 11 -0.36 12 -0.49 13 -0.8 14 -0.05 15 -0.05 16 0.65 17 0.46 18 0.14 19 -0.14 2 -0.43 20 0.1 21 0.57 22 0.28 23 0.08 24 -0.15 25 0.06 26 0.66 27 -0.14 28 -0.15 29 0.7 3 -0.43 30 0.06 31 0.78 32 0.66 33 0.06 34 0.28 35 0.28 36 0.1 37 0.1 4 -0.57 43 0.15 47 0.15 5 -0.23 52 0.37 53 0.37 6 -0.57 7 -0.56 8 -0.56 9 -0.57 > 11.8 > 10 1 10 acceptor 1 13 donor 1 4 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 acceptor 6 1 12 16 18 19 20 rings 6 19 20 23 24 27 28 rings 7 1 11 12 14 15 16 17 rings > 35 > 0 > 4 > 0 > 0 > 0 > 1 > 2 > 00E5ABC700000001 > 126.5841 > 51.826 > 10369192 42 14129060348469808222 11421498 54 18260271828462330497 11578080 2 16557055899134572018 12058002 1 17098655334542504717 12166972 35 14117523163794424822 12788726 201 18411419509720155796 133893 2 16974223392520115848 13617811 41 18408597067708826653 14022347 108 18339913930833283241 15219462 58 15576411112075655581 20600515 1 18125417938385722369 20642791 178 17831579773559239338 20691752 17 18271789247207288175 20771845 35 16769853241013773022 21285901 2 17845951657596850549 21421861 104 17977961090160897163 22907989 373 18342170012635164445 23559900 14 17845649377640139164 27425 322 16878793853900002118 283562 15 18340496569207309933 3178227 256 18192735517154921235 > 646.65 8.53 4.55 3.01 4.52 1.36 3.68 1.58 -4.7 -3.53 0.54 2.92 -0.08 -1.04 > 1385.165 > 352.7 > 2 5 10 $$$$