6437365 -OEChem-04192416223D 62 65 0 1 0 0 0 0 0999 V2000 -6.3995 1.3197 1.3673 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5061 -0.7111 -0.3537 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6910 -2.0249 -0.5379 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1426 1.2357 -0.0009 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8041 -0.6341 0.4487 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1242 3.2523 -0.2536 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7804 1.5841 0.1045 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.0129 0.9871 1.2090 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.7090 -0.4337 0.8297 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.9760 0.5307 -0.9293 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.6977 3.0203 -0.2289 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1537 -1.4069 1.9221 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2748 -0.6817 0.4889 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1961 0.7855 -2.2105 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7716 -1.5901 -0.3692 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9434 -0.8580 0.2552 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0133 -0.8341 -0.9034 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4486 -0.6902 -0.6812 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3338 -1.7045 -0.5868 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5821 -2.5221 -1.2266 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2255 -0.1683 0.2111 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3233 -0.9590 1.6073 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9393 0.7321 -0.5679 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4311 -0.7545 0.3533 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6277 0.0693 0.2841 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6122 -2.2331 0.5817 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2377 2.0437 -0.0728 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5699 1.3982 0.0790 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7404 2.3358 -0.0220 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2953 -1.0881 -0.7971 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2725 1.5375 1.7651 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0383 0.4049 -1.1638 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6686 3.6473 0.6693 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7943 3.2370 -0.8078 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5662 3.3286 -0.8198 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2276 -1.3081 2.1202 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9938 -2.4506 1.6283 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6214 -1.2260 2.8626 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5902 -0.1273 1.1270 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1284 0.9205 -2.0115 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2879 -0.0686 -2.8897 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5605 1.6780 -2.7286 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3479 -0.3650 -1.8237 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9617 -2.7222 -0.6908 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0407 -3.4555 -1.4224 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5171 -2.8301 -0.7516 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8029 -2.0598 -2.1939 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9049 0.0046 1.9187 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5305 -1.7128 1.6674 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0692 -1.2469 2.3579 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2632 1.3948 -1.1238 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9196 0.9029 -1.0195 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9209 1.0803 0.4690 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9415 -2.7363 -0.3319 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6915 -2.7255 0.9077 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3408 -2.4275 1.3768 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7780 2.7952 -1.0151 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6924 1.8220 0.1436 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6638 3.1285 0.7296 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1012 -1.8026 -0.6039 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7196 -0.2550 -1.3680 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5385 -1.5924 -1.4064 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 8 1 0 0 0 0 2 9 1 0 0 0 0 2 10 1 0 0 0 0 3 16 1 0 0 0 0 3 17 1 0 0 0 0 4 21 1 0 0 0 0 4 27 1 0 0 0 0 5 25 1 0 0 0 0 5 30 1 0 0 0 0 6 27 2 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 8 9 1 0 0 0 0 8 31 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 32 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 15 2 0 0 0 0 13 39 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 15 19 1 0 0 0 0 15 20 1 0 0 0 0 16 17 1 0 0 0 0 16 21 1 0 0 0 0 16 22 1 0 0 0 0 17 18 1 0 0 0 0 17 43 1 0 0 0 0 18 19 2 0 0 0 0 18 23 1 0 0 0 0 19 44 1 0 0 0 0 20 45 1 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 21 24 2 0 0 0 0 22 48 1 0 0 0 0 22 49 1 0 0 0 0 22 50 1 0 0 0 0 23 51 1 0 0 0 0 23 52 1 0 0 0 0 23 53 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 25 28 2 0 0 0 0 26 54 1 0 0 0 0 26 55 1 0 0 0 0 26 56 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 57 1 0 0 0 0 29 58 1 0 0 0 0 29 59 1 0 0 0 0 30 60 1 0 0 0 0 30 61 1 0 0 0 0 30 62 1 0 0 0 0 M END > 6437365 > 0.8 > 7 28 27 46 44 45 39 24 21 19 25 29 6 42 53 31 37 36 4 15 17 9 33 2 32 20 34 52 30 40 18 43 35 55 13 41 47 54 11 26 5 22 14 1 10 50 3 12 8 23 16 51 38 49 48 > 32 1 -0.3 10 0.38 11 0.09 13 -0.29 15 -0.14 16 0.09 17 0.09 18 -0.18 19 -0.15 2 -0.56 20 0.14 21 0.04 22 0.09 23 0.14 24 -0.14 25 0.08 26 0.14 27 0.71 28 -0.12 29 0.14 3 -0.3 30 0.28 31 0.1 39 0.15 4 -0.23 43 0.1 44 0.15 5 -0.36 6 -0.57 7 -0.04 8 -0.05 9 0.51 > 6.4 > 9 1 1 acceptor 1 2 acceptor 1 20 hydrophobe 1 23 hydrophobe 1 3 acceptor 1 5 acceptor 1 6 acceptor 6 1 2 7 8 9 10 rings 6 4 21 24 25 27 28 rings > 30 > 6 > 0 > 2 > 0 > 0 > 1 > 1 > 006239F500000007 > 94.866 > 45.677 > 10 15 18409175437016697547 10066227 112 18411135827098366108 10209105 3 18124596372295763830 10554248 39 17988639649625910174 11089746 13 17131827677060700378 11456790 92 18187357741290394560 12107183 9 18268424646942568650 12166972 35 11095877185493046251 12236239 1 18202283645506567746 12422481 6 17821446872134827165 12516196 113 10953458531553799102 12596602 18 18260269655272234587 13167372 99 18412544323411514800 13690498 29 17200786980861235927 13782708 43 11024109845644901980 13785724 45 17981609261031591174 14790565 3 18340487892977356390 14849402 71 16371309816760826636 14933364 13 18334860519589026754 15183329 4 18342736312477641218 15348495 7 18040721393534984075 15461852 350 16056592188395320228 1577012 14 18130790074557002856 16114785 44 16878764034596116207 17780758 139 13551195464309498885 18927931 339 11530480017860648827 19377110 9 12179841676171217286 19958102 18 12031785868560302365 20281389 69 18272369806014894466 20511986 3 18201992253191648298 21033650 10 14620532098846490291 22122407 14 18340775917631845057 22393880 68 12247406653119046755 23559900 14 17703794665281089199 2838139 119 18342173358572468821 312425 54 17240484702025989059 32027 91 17629499505093838943 350125 39 18409448073019291172 397830 11 17895204362477536995 4073 2 18114466764008324354 4144715 1 18261966257205881418 4169191 19 18335136535583696564 465052 167 11963387445282867770 484985 159 10881399838658007057 4938544 92 16009022853397294711 5104073 3 18186517726226110371 6086070 43 17346588712072233049 6328613 192 18342175583091020288 6608658 132 16558755585693397569 > 582.17 21.06 2.83 1.35 7.25 1.4 0.03 8.33 1 0.52 -0.25 -2.25 -0.28 -0.08 > 1237.193 > 330.6 > 2 5 10 $$$$