44825183 -OEChem-05062401183D 56 58 0 0 0 0 0 0 0999 V2000 -4.3342 -1.9751 -0.3394 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.6923 -3.1694 1.2862 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.5294 1.8505 0.9947 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1836 2.9428 -0.1756 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3545 0.6169 -0.5551 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0654 -0.7064 0.0420 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1613 -1.4880 0.4652 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.0951 0.5183 0.0338 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7425 1.2277 -0.1356 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2029 -0.7184 -0.8704 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6031 0.2561 -0.1457 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1208 -1.7599 -0.5442 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7925 -1.0967 -0.3558 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2206 0.5670 0.0234 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4219 -0.5534 -0.0585 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6809 1.8851 0.2480 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9033 0.1008 -0.1948 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2245 -1.7320 0.5572 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4147 0.1753 -0.2460 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4369 -1.2911 -0.5838 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4668 0.5112 1.1790 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6464 -0.6324 0.5925 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7908 1.0534 -1.1323 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8967 3.1013 1.2860 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6302 0.3163 -0.3414 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2542 -0.5619 0.5447 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3987 1.1238 -1.1800 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8563 -0.3851 -0.0579 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1594 0.3896 -0.3927 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3329 -0.5662 0.0567 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9063 1.2195 -0.1918 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2196 0.2091 1.0796 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7404 1.7797 -1.0837 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6206 1.9579 0.6723 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1062 -0.4046 -1.9178 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1932 -1.1754 -0.7640 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0797 -2.5053 -1.3465 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3899 -2.2833 0.3816 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5713 0.1722 -0.0946 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3192 0.8082 -0.9252 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1374 -2.0604 0.1360 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5314 -1.2838 -0.6277 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0627 -1.5896 -1.5693 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1688 -0.1865 1.9690 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1138 1.5091 1.4618 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5616 0.5368 1.1525 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1119 -1.3200 1.2932 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3743 1.6894 -1.7926 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7274 -2.2418 0.8483 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6016 3.5985 0.3574 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5699 3.7369 1.8685 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0003 2.8992 1.8780 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6979 -1.1943 1.2302 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9293 1.8128 -1.8780 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7580 1.2939 -0.8442 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6884 -1.4941 0.4890 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 15 1 0 0 0 0 2 18 2 0 0 0 0 3 16 1 0 0 0 0 3 24 1 0 0 0 0 4 16 2 0 0 0 0 5 28 2 0 0 0 0 6 15 1 0 0 0 0 6 18 1 0 0 0 0 6 39 1 0 0 0 0 7 18 1 0 0 0 0 7 28 1 0 0 0 0 7 49 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 11 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 12 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 13 2 0 0 0 0 11 14 1 0 0 0 0 12 13 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 17 21 1 0 0 0 0 17 40 1 0 0 0 0 19 22 2 0 0 0 0 19 23 1 0 0 0 0 20 41 1 0 0 0 0 20 42 1 0 0 0 0 20 43 1 0 0 0 0 21 44 1 0 0 0 0 21 45 1 0 0 0 0 21 46 1 0 0 0 0 22 26 1 0 0 0 0 22 47 1 0 0 0 0 23 27 2 0 0 0 0 23 48 1 0 0 0 0 24 50 1 0 0 0 0 24 51 1 0 0 0 0 24 52 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 25 29 1 0 0 0 0 26 53 1 0 0 0 0 27 54 1 0 0 0 0 28 30 1 0 0 0 0 29 30 2 0 0 0 0 29 55 1 0 0 0 0 30 56 1 0 0 0 0 M END > 44825183 > 1 > 1 13 47 35 25 54 16 19 30 42 52 37 46 48 20 15 29 6 50 56 28 45 55 41 9 26 7 39 34 51 27 18 33 8 53 43 40 10 57 49 22 32 31 4 44 21 36 24 12 11 2 38 14 23 5 17 3 > 34 1 -0.08 11 -0.18 12 0.18 13 -0.14 14 -0.09 15 0.1 16 0.81 17 0.14 18 0.5 19 -0.14 2 -0.38 22 -0.15 23 -0.15 24 0.28 25 0.03 26 -0.15 27 -0.15 28 0.62 29 -0.18 3 -0.43 30 -0.14 39 0.37 4 -0.57 47 0.15 48 0.15 49 0.37 5 -0.57 53 0.15 54 0.15 55 0.15 56 0.15 6 -0.49 7 -0.49 9 0.18 > 9.8 > 9 1 2 acceptor 1 4 acceptor 1 5 acceptor 1 6 donor 1 7 donor 3 17 20 21 hydrophobe 5 1 11 13 14 15 rings 6 19 22 23 25 26 27 rings 6 8 9 10 11 12 13 rings > 30 > 0 > 0 > 1 > 0 > 0 > 1 > 11 > 02ABFA5F00000001 > 84.7957 > 45.76 > 10076449 9 17132115762013113713 100830 39 18333732420384647996 10299344 5 18187364333511077750 10580692 12 18409450259785379134 10670039 82 18409726249092022281 10730089 173 18413108360044292575 11315181 36 17967819374466593043 12082328 90 16343710893624215216 12089408 11 18408323302646415606 12758862 11 18272650199134919146 13885169 127 18411419510500702142 14068700 675 18412828010297194981 14118638 360 17988365875356833438 14251764 18 18113898260835846346 14251764 46 18260828206641099830 15131766 46 15432317072893533334 15183329 4 18334860515647545890 15328684 2 18042954399010093904 15419008 47 17346875646358955816 15461852 350 18343304794576157246 15510794 2 18202568368317370070 1577012 14 18262234421962338472 21315763 28 18410856581832077020 21360443 120 17894910711232424571 23559900 14 18268987764552545889 249057 3 17822012038644540414 335352 9 18187085074932807342 353859 58 17612306353001234162 4073 2 17531535407809256434 4258327 124 17096386070732606494 4325135 7 18409167709879843732 4339292 15 17274531157612911631 437795 160 18269826661944066578 59567204 34 18412825764456177233 59755656 520 17894625989777291907 6009941 240 16298110907861990586 67123 10 18342737430123907332 99344 41 18335983086517267454 999808 66 12751234848702773149 > 597.51 31.12 2.56 1.02 44.22 0.36 0.11 -0.31 -4.52 -4.03 0.87 0.64 0.06 -0.94 > 1237.313 > 343.2 > 2 5 10 $$$$