71490868 -OEChem-05102405243D 56 58 0 1 0 0 0 0 0999 V2000 0.4675 2.3605 -0.8601 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.9078 1.1103 -0.1917 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7207 -2.1633 -0.4910 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3987 0.3767 1.9165 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6536 -0.8504 0.7655 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5359 -1.1057 0.3403 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0054 0.1474 -0.8318 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4019 -0.0059 -0.4021 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8866 -1.3108 -0.9629 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2508 -2.6447 -1.6164 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2124 -3.8239 -0.6472 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0323 -3.5197 0.6001 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5505 -2.2397 1.2690 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4099 -1.1778 -0.7332 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9838 0.1486 0.7815 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3434 2.4226 0.1821 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8140 2.3490 0.5904 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4790 2.9093 1.3442 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1685 3.3291 -1.0344 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3031 0.6625 -0.6739 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4586 0.8811 -0.3336 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1480 2.2066 -0.5540 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7931 0.4379 -0.0508 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8848 1.1337 -0.5703 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9989 -0.6905 0.7429 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1821 0.7009 -0.2964 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2962 -1.1235 1.0167 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3879 -0.4278 0.4971 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7239 -0.0923 0.2035 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2026 -0.5262 -1.6605 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5955 -2.8495 -2.4714 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2716 -2.5671 -2.0139 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1852 -4.0766 -0.3668 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6216 -4.7119 -1.1433 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0886 -3.4134 0.3233 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9646 -4.3563 1.3041 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1890 -2.0154 2.1300 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5308 -2.3650 1.6512 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7015 0.8610 -1.0336 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3887 1.7462 -0.1225 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9922 1.9290 1.5833 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2549 3.3529 0.6123 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7455 2.4898 2.3176 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4215 2.6795 1.1711 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5711 3.9960 1.4595 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7496 2.9540 -1.8847 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1216 3.3452 -1.3586 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4827 4.3571 -0.8265 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7824 3.0821 -0.5436 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7637 2.0063 -1.2071 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1644 -1.2468 1.1631 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9843 1.2849 -0.7346 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4505 -2.0026 1.6364 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6579 -0.5686 0.5192 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7397 0.9314 0.5925 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7050 -0.1202 -0.8913 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 1 22 1 0 0 0 0 2 15 1 0 0 0 0 2 16 1 0 0 0 0 3 14 2 0 0 0 0 4 15 2 0 0 0 0 5 28 1 0 0 0 0 5 29 1 0 0 0 0 6 9 1 0 0 0 0 6 13 1 0 0 0 0 6 15 1 0 0 0 0 7 14 1 0 0 0 0 7 20 1 0 0 0 0 7 39 1 0 0 0 0 8 20 2 0 0 0 0 8 21 1 0 0 0 0 9 10 1 0 0 0 0 9 14 1 0 0 0 0 9 30 1 0 0 0 0 10 11 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 12 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 13 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 17 40 1 0 0 0 0 17 41 1 0 0 0 0 17 42 1 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 18 45 1 0 0 0 0 19 46 1 0 0 0 0 19 47 1 0 0 0 0 19 48 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 22 49 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 24 26 1 0 0 0 0 24 50 1 0 0 0 0 25 27 2 0 0 0 0 25 51 1 0 0 0 0 26 28 2 0 0 0 0 26 52 1 0 0 0 0 27 28 1 0 0 0 0 27 53 1 0 0 0 0 29 54 1 0 0 0 0 29 55 1 0 0 0 0 29 56 1 0 0 0 0 M END > 71490868 > 1 > 1 59 16 64 45 25 68 34 48 6 9 55 36 47 31 2 52 70 38 61 71 60 44 67 28 39 26 49 53 18 42 14 35 58 54 7 10 43 20 41 32 17 57 24 33 23 65 4 27 56 3 63 51 5 37 62 29 11 22 8 50 66 12 13 46 30 69 21 19 15 40 > 29 1 -0.08 13 0.3 14 0.57 15 0.78 16 0.28 2 -0.43 20 0.44 21 0.17 22 -0.11 23 0.05 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 0.08 29 0.28 3 -0.57 39 0.37 4 -0.57 49 0.15 5 -0.36 50 0.15 51 0.15 52 0.15 53 0.15 6 -0.66 7 -0.49 8 -0.57 9 0.36 > 9.2 > 8 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 7 donor 4 16 17 18 19 hydrophobe 5 1 8 20 21 22 rings 6 23 24 25 26 27 28 rings 6 6 9 10 11 12 13 rings > 29 > 1 > 0 > 0 > 0 > 0 > 1 > 5 > 0442DD3400000001 > 80.0272 > 40.597 > 10305334 12 18334574607737909771 10319926 262 18272079531167230680 11089746 13 12463568483456375538 11103572 155 18335985251961961050 11545043 162 17988639739936072618 11973863 73 17459457868043114504 12107183 9 18408887300123918848 12422481 6 18263079925309173638 12988421 55 18129113234205923507 13073987 5 18265334091760764628 13103583 49 18411144661962086522 13583140 156 16630521860351994254 14844126 61 18340207483627600803 14856354 85 18408327708882233806 14866123 147 18408881828430366815 15021287 119 17458068162027685164 15183329 4 17603577552680950546 15326921 28 18121201096324050152 15439362 3 17982736268849000949 15461852 350 17275095154598901068 16110190 28 18334298656241641708 16728300 4 17968937475477867307 17093844 174 18343013402730573224 17492 89 18119530096473351499 17780758 139 18412543227735853506 17844677 252 18340490087985349268 21033648 29 16199888227091271382 21130935 74 18410568510276743066 21315763 191 18113903775594843206 21639891 77 17988363784382546091 21792961 116 16343429411318482328 22950370 63 18260828233127997244 23081809 10 18187928426279137012 23522609 53 17969527999164033708 2838139 119 11527948980785319082 3117164 225 18412260636368846056 3504750 166 18200308956498141463 397830 11 17916855950559241120 4325135 7 9727627311070560560 484985 159 18260818328812457471 4938544 92 18412541002979684892 5028188 123 18412833504403508964 5104073 3 18338227258927925824 5385378 56 18056770832017113785 5486654 36 18187085104348640715 58260988 114 17168720738186722603 6086070 43 16558451033857521658 6691757 9 18201442454771043617 7226269 152 17917147212980701960 9981440 41 18268157453359410265 > 562.24 18.36 4.09 1.27 37.67 1.11 -0.14 -0.16 -5.04 -9.21 0.44 -1.21 0.13 -1.59 > 1176.464 > 321.7 > 2 5 10 $$$$