60190912 -OEChem-05042418013D 57 60 0 1 0 0 0 0 0999 V2000 5.9233 -1.2711 0.9317 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6526 -3.6022 -1.1816 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4291 1.0676 -1.6111 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9717 -0.4506 0.0432 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0183 2.0929 1.3165 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0301 -1.5493 -0.0262 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1770 -0.6413 -0.9203 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0599 0.5381 -0.4961 C 0 0 1 0 0 0 0 0 0 0 0 0 5.8144 1.0542 0.4208 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2570 -0.3346 0.4936 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5393 1.2669 -0.9129 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8595 1.2744 1.5156 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6735 -2.7594 -0.6629 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6604 -0.5419 -0.6657 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9555 1.7025 -0.5523 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1968 1.0865 0.8139 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4822 1.4005 0.5093 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0568 -1.3655 0.2845 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1087 0.3717 -1.3864 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3160 -1.2756 0.5141 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4816 0.4616 -1.1568 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0853 -0.3618 -0.2065 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4917 -0.2701 0.0283 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6742 -0.1929 0.2257 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0822 -0.1010 0.4603 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9218 0.5247 -0.4612 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6134 -0.6483 1.6283 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2924 0.6034 -0.2146 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9840 -0.5694 1.8749 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8236 0.0565 0.9535 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0243 2.4336 -1.5594 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6520 -1.7639 0.9792 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3532 -0.8709 -1.9859 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4787 1.0837 -1.3496 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0345 1.8056 0.5564 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5713 0.3478 -1.5106 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0426 2.0294 -1.5225 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7899 2.3072 1.8809 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7553 0.6173 2.3847 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2558 -3.3291 0.0684 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3291 -2.4865 -1.4976 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0036 2.7961 -0.4856 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6910 1.3768 -1.2936 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4337 0.0208 0.7160 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0176 1.5724 1.3491 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6102 -2.1046 0.8521 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3524 1.0162 -2.1300 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0929 -4.3730 -1.5787 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7735 -1.9275 1.2546 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0680 1.1785 -1.7268 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9729 -1.1397 2.3570 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9531 1.0886 -0.9281 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3977 -0.9953 2.7843 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8908 0.1177 1.1455 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6173 2.7070 -2.5368 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2470 2.5842 -0.8038 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8831 3.0780 -1.3462 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 2 0 0 0 0 2 13 1 0 0 0 0 2 48 1 0 0 0 0 3 26 1 0 0 0 0 3 31 1 0 0 0 0 4 6 1 0 0 0 0 4 8 1 0 0 0 0 4 10 1 0 0 0 0 5 17 3 0 0 0 0 6 7 1 0 0 0 0 6 13 1 0 0 0 0 6 32 1 0 0 0 0 7 8 1 0 0 0 0 7 14 1 0 0 0 0 7 33 1 0 0 0 0 8 17 1 0 0 0 0 8 34 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 9 35 1 0 0 0 0 11 15 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 16 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 14 18 2 0 0 0 0 14 19 1 0 0 0 0 15 16 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 18 20 1 0 0 0 0 18 46 1 0 0 0 0 19 21 2 0 0 0 0 19 47 1 0 0 0 0 20 22 2 0 0 0 0 20 49 1 0 0 0 0 21 22 1 0 0 0 0 21 50 1 0 0 0 0 22 23 1 0 0 0 0 23 24 3 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 2 0 0 0 0 26 28 2 0 0 0 0 27 29 1 0 0 0 0 27 51 1 0 0 0 0 28 30 1 0 0 0 0 28 52 1 0 0 0 0 29 30 2 0 0 0 0 29 53 1 0 0 0 0 30 54 1 0 0 0 0 31 55 1 0 0 0 0 31 56 1 0 0 0 0 31 57 1 0 0 0 0 M END > 60190912 > 0.8 > 1 42 22 40 44 24 11 31 15 39 47 6 38 14 16 33 2 36 46 35 23 10 45 12 27 30 19 18 5 13 28 48 32 34 9 20 29 41 8 7 25 17 26 21 4 43 3 37 > 36 1 -0.57 10 0.57 13 0.28 14 -0.11 17 0.38 18 -0.15 19 -0.15 2 -0.68 20 -0.15 21 -0.15 22 0.07 23 -0.07 24 -0.07 25 0.07 26 0.08 27 -0.15 28 -0.15 29 -0.15 3 -0.36 30 -0.15 31 0.28 4 -0.51 46 0.15 47 0.15 48 0.4 49 0.15 5 -0.56 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 6 0.22 7 0.11 8 0.41 9 0.06 > 6.8 > 9 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 5 acceptor 4 4 6 7 8 rings 5 9 11 12 15 16 rings 6 14 18 19 20 21 22 rings 6 25 26 27 28 29 30 rings > 31 > 3 > 0 > 0 > 0 > 0 > 1 > 1 > 039670C000000001 > 82.0888 > 45.674 > 10 15 18261111881115663843 10162869 55 18270955847758885847 10165383 225 18341896320887376988 10299344 5 13551191087326412961 10533779 47 18260835847525434266 10625338 86 18343298167473690337 106641 1 17458346376628020536 11181472 205 16772968999336670603 11315181 36 17346881157650983651 11456790 92 18261380145121515608 12664476 115 18335136502073394129 14118638 360 17988649549446282481 14251764 18 18261110798520044175 14849402 71 18272934968045960697 15183329 4 17060339622189229385 15247644 1 13262398882588339441 15419008 47 18334292055468264733 15419008 91 17822279163887784485 15439362 3 17414138433713895264 1577012 14 16845573093898668567 15840311 113 17749677385252181500 16090146 7 15266791025595537279 1754911 235 15985386690062555465 18608769 82 18187363246868553509 19315958 150 18409736157444755258 19841028 212 14635415066638564912 20157964 124 18272090478580276134 20505436 4 17418371407135108654 21130935 74 17531524278805239659 21315759 40 14490194908294723043 22224240 67 18410009961551625570 23576562 1 15266478764968326161 24771293 8 18334575759036305047 25269216 80 15410883086422179525 3092352 35 16917349238466218847 3178227 256 18409450301453242080 4073 2 18335425685894201491 4403749 210 18127406976654038418 49967989 163 15912463844940191381 5758199 1 18131353024494879207 59521099 67 12396587359488653230 59682541 35 18334298699554870099 6081469 158 13182748035035489520 636775 72 18262234410281229981 70251023 43 17558565612661865686 > 610.4 28.16 2.21 1.45 22.29 1.02 0.14 -10.83 7.99 -2.62 -0.71 1.02 -0.21 2.67 > 1314.677 > 335 > 2 5 10 $$$$