60187687 -OEChem-05072401453D 76 80 0 1 0 0 0 0 0999 V2000 -3.8019 -3.3586 1.1775 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8424 3.3429 1.2432 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6594 -3.0802 -0.0262 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0483 3.7674 -0.7343 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4331 -2.1414 0.3600 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2909 1.9373 0.2276 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7471 -0.4896 -0.0785 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1911 -4.1604 -0.8495 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2181 0.3885 0.4893 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2346 1.4751 1.5112 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5065 0.5798 -0.8721 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1516 -1.0067 1.1045 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7215 0.3910 0.2534 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1450 2.5430 0.9039 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0009 0.8546 -0.7163 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4379 -0.7907 0.1693 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9192 -2.1902 0.2843 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6513 1.4572 0.0202 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9075 0.8723 -0.1742 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5795 2.4162 0.4737 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6875 1.7319 -0.2664 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4982 -2.9129 1.5002 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4326 -3.1243 -0.1626 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8202 2.7226 -0.5397 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1749 0.5340 0.5504 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5612 2.8637 -0.0570 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0139 2.0390 -1.2015 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3716 -0.1457 -0.1102 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0654 1.6182 -0.4269 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5001 0.8441 -0.3860 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7102 3.6232 -0.3089 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9440 3.0072 -0.4894 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5539 -5.2467 -1.4449 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7461 -6.4140 -0.4840 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2836 3.0768 -0.9104 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5718 -7.0250 -0.0298 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7972 1.0049 2.3296 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6217 1.9604 1.9935 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0558 1.4253 -1.4109 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3615 -0.2905 -1.5242 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2378 -1.1162 1.1845 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2394 -1.0862 2.1285 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4822 3.2253 1.6912 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6159 3.1501 0.1629 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3933 1.1356 -1.6992 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5218 -0.0493 -0.3932 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2219 -2.7011 -0.6350 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4888 -1.1674 -0.1891 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3567 1.3814 -1.2468 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5460 -2.2669 2.3839 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9000 -3.7958 1.7502 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4622 3.5375 -1.1810 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1632 3.1890 0.3931 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4637 0.8652 1.5571 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3793 -0.2033 0.6969 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6136 3.3732 0.0769 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8308 2.7593 -1.3227 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7318 1.7043 -2.2073 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0531 -0.6089 -1.0522 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7392 -0.9523 0.5340 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3116 0.3382 -0.9211 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9159 1.1972 0.5657 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9944 1.0788 -0.5644 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6280 4.7060 -0.3633 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1986 -4.2370 -0.8828 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1499 -3.8194 1.9598 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5297 -4.8772 -1.7783 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0014 -5.5701 -2.3318 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3452 -7.1870 -0.9787 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3082 -6.0849 0.3980 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2606 2.4279 -1.7925 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5766 2.5366 -0.0037 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0534 3.8339 -1.0925 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1671 -6.3112 0.5482 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1665 -7.3567 -0.8869 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3827 -7.8944 0.6079 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 1 66 1 0 0 0 0 2 20 2 0 0 0 0 3 23 2 0 0 0 0 4 32 1 0 0 0 0 4 35 1 0 0 0 0 5 12 1 0 0 0 0 5 17 1 0 0 0 0 5 23 1 0 0 0 0 6 14 1 0 0 0 0 6 15 1 0 0 0 0 6 20 1 0 0 0 0 7 16 1 0 0 0 0 7 19 1 0 0 0 0 7 48 1 0 0 0 0 8 23 1 0 0 0 0 8 33 1 0 0 0 0 8 65 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 13 1 0 0 0 0 10 14 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 11 15 1 0 0 0 0 11 39 1 0 0 0 0 11 40 1 0 0 0 0 12 41 1 0 0 0 0 12 42 1 0 0 0 0 13 16 2 0 0 0 0 13 18 1 0 0 0 0 14 43 1 0 0 0 0 14 44 1 0 0 0 0 15 45 1 0 0 0 0 15 46 1 0 0 0 0 16 17 1 0 0 0 0 17 22 1 0 0 0 0 17 47 1 0 0 0 0 18 19 2 0 0 0 0 18 26 1 0 0 0 0 19 29 1 0 0 0 0 20 21 1 0 0 0 0 21 24 1 0 0 0 0 21 25 1 0 0 0 0 21 49 1 0 0 0 0 22 50 1 0 0 0 0 22 51 1 0 0 0 0 24 27 1 0 0 0 0 24 52 1 0 0 0 0 24 53 1 0 0 0 0 25 28 1 0 0 0 0 25 54 1 0 0 0 0 25 55 1 0 0 0 0 26 31 2 0 0 0 0 26 56 1 0 0 0 0 27 30 1 0 0 0 0 27 57 1 0 0 0 0 27 58 1 0 0 0 0 28 30 1 0 0 0 0 28 59 1 0 0 0 0 28 60 1 0 0 0 0 29 32 2 0 0 0 0 29 63 1 0 0 0 0 30 61 1 0 0 0 0 30 62 1 0 0 0 0 31 32 1 0 0 0 0 31 64 1 0 0 0 0 33 34 1 0 0 0 0 33 67 1 0 0 0 0 33 68 1 0 0 0 0 34 36 1 0 0 0 0 34 69 1 0 0 0 0 34 70 1 0 0 0 0 35 71 1 0 0 0 0 35 72 1 0 0 0 0 35 73 1 0 0 0 0 36 74 1 0 0 0 0 36 75 1 0 0 0 0 36 76 1 0 0 0 0 M END > 60187687 > 1.2 > 1 18 10 22 3 21 2 24 23 19 17 5 8 13 6 12 7 14 16 15 9 11 4 20 > 32 1 -0.68 12 0.3 13 -0.18 14 0.3 15 0.3 16 -0.33 17 0.48 19 -0.15 2 -0.57 20 0.57 21 0.06 22 0.28 23 0.69 26 -0.15 29 -0.15 3 -0.57 31 -0.15 32 0.08 33 0.3 35 0.28 4 -0.36 48 0.27 5 -0.66 56 0.15 6 -0.66 63 0.15 64 0.15 65 0.37 66 0.4 7 0.03 8 -0.73 9 0.18 > 10.8 > 14 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 36 hydrophobe 1 4 acceptor 1 7 cation 1 7 donor 1 8 donor 5 7 13 16 18 19 rings 6 18 19 26 29 31 32 rings 6 21 24 25 27 28 30 rings 6 5 9 12 13 16 17 rings 6 6 9 10 11 14 15 rings > 36 > 1 > 0 > 0 > 0 > 0 > 1 > 2 > 0396642700000001 > 82.3012 > 71.223 > 10165383 225 18336264549110814237 10290309 65 18340783589098024174 10675989 125 17977952284639514253 10940486 97 18190468358063899828 11297010 23 18265600001417617637 11763715 3 17254288233004545950 12660671 118 17681254574042800193 12788726 201 17682695264734804941 13540713 4 18043545915355073705 13690498 29 17835255806730510908 13692114 37 18268127860506855921 140371 6 17981043011830480826 14150023 79 18340483361781532695 14713325 29 18261398909342540435 14955137 171 17258801226073786225 15042514 8 17691693702177634434 15183329 4 18411138005164652912 15230672 131 18408042901981533366 15297060 5 18413394228572957833 15361156 5 17684661209501365328 15400415 2 18411136931301340644 15439362 3 18193276291374723341 15664445 248 17761489188585550227 15927050 60 18411412891824418655 21033648 29 18270389598865302288 21133410 127 17824823326257889037 21133665 82 18408889526014321438 21703447 108 17263556008458079808 23559900 14 18126273156199111546 23569943 247 14331196662497174028 24771750 20 18337393712463950982 25223398 141 18262808491507545652 3298306 158 18343581837383735204 3411729 13 18115867403950283281 38695281 34 18412260606214001194 4017518 198 18341618075853304198 4058900 60 18263083206728180225 4073 2 18113903818887901384 5085150 59 18341321211749672138 5265222 85 18265342883759487572 59755656 520 18261385637947044829 6636735 143 17915151707783835880 6669772 16 18268994198217805077 6679774 75 18264469720950387082 6700243 42 17332572284181866220 6898599 12 18263932214562373436 9981440 41 18409171021611047195 > 697.46 14.67 8.62 1.12 12.55 20.14 -0.13 -21.93 4.28 -4.1 1.75 0.07 0.17 2.02 > 1485.049 > 383.6 > 2 5 10 $$$$