20894977 -OEChem-04242423313D 60 63 0 0 0 0 0 0 0999 V2000 -0.4462 -0.7032 -1.9754 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7868 -0.3984 0.7590 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6172 -2.2766 1.5589 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3037 1.1923 -0.8430 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3990 1.5831 -0.1303 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7082 -0.1390 -0.5675 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8936 -0.8848 0.7661 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0504 2.2673 0.0173 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7011 0.9887 -1.2070 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0938 0.6095 -0.9271 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6609 0.3031 -1.3101 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3967 2.4223 0.3654 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1901 -0.2280 -1.4661 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8986 3.1631 0.5364 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3786 0.0671 -0.2093 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0436 -0.9392 -0.6226 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7759 3.4627 1.2258 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6696 -0.9315 0.1036 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9726 -1.0403 -0.3826 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3599 -0.2964 -2.8489 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5095 4.1957 1.3916 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3968 -0.3256 -1.6245 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8279 4.3453 1.7378 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0672 -1.7185 -1.1622 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3000 -1.6094 1.2654 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9057 -1.8265 0.2933 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3833 -1.0758 -3.3883 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2368 -1.7869 -2.5450 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9423 1.0684 -1.3312 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2331 -2.3955 1.9412 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5360 -2.5041 1.4551 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6603 -1.5323 1.7459 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1570 -1.2007 3.1429 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9829 -1.8559 4.2353 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7310 0.4836 -2.1815 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2442 1.9280 -1.3364 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9586 3.0837 0.3200 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8209 3.5908 1.4995 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0267 0.3529 -1.3960 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7078 0.2573 -3.5196 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2538 4.8788 1.7908 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1893 -0.9060 -2.1168 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5998 -0.2825 -2.3741 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1332 5.1469 2.4036 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7708 -2.2988 -0.5836 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1318 -0.3027 1.1059 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3152 -1.5794 1.7082 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9253 -1.9192 -0.0715 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5166 -1.1277 -4.4649 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0335 -2.3930 -2.9667 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8002 1.0252 -0.6517 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2689 1.5485 -2.2591 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1794 1.7047 -0.8703 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9468 -2.9236 2.8461 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2627 -3.1158 1.9817 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1788 -0.1123 3.2704 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1149 -1.5306 3.2222 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9637 -2.9468 4.1420 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5899 -1.5903 5.2214 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0281 -1.5331 4.1850 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 2 0 0 0 0 2 15 2 0 0 0 0 3 32 2 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 4 11 1 0 0 0 0 5 10 2 0 0 0 0 5 12 1 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 16 1 0 0 0 0 7 32 1 0 0 0 0 7 46 1 0 0 0 0 8 12 1 0 0 0 0 8 14 2 0 0 0 0 9 15 1 0 0 0 0 9 35 1 0 0 0 0 9 36 1 0 0 0 0 10 11 1 0 0 0 0 10 13 1 0 0 0 0 12 17 2 0 0 0 0 13 16 1 0 0 0 0 13 20 2 0 0 0 0 14 21 1 0 0 0 0 14 37 1 0 0 0 0 16 24 2 0 0 0 0 17 23 1 0 0 0 0 17 38 1 0 0 0 0 18 19 1 0 0 0 0 18 25 2 0 0 0 0 19 22 1 0 0 0 0 19 26 2 0 0 0 0 20 27 1 0 0 0 0 20 40 1 0 0 0 0 21 23 2 0 0 0 0 21 41 1 0 0 0 0 22 29 1 0 0 0 0 22 42 1 0 0 0 0 22 43 1 0 0 0 0 23 44 1 0 0 0 0 24 28 1 0 0 0 0 24 45 1 0 0 0 0 25 30 1 0 0 0 0 25 47 1 0 0 0 0 26 31 1 0 0 0 0 26 48 1 0 0 0 0 27 28 2 0 0 0 0 27 49 1 0 0 0 0 28 50 1 0 0 0 0 29 51 1 0 0 0 0 29 52 1 0 0 0 0 29 53 1 0 0 0 0 30 31 2 0 0 0 0 30 54 1 0 0 0 0 31 55 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 33 56 1 0 0 0 0 33 57 1 0 0 0 0 34 58 1 0 0 0 0 34 59 1 0 0 0 0 34 60 1 0 0 0 0 M END > 20894977 > 1 > 1 86 45 76 79 31 65 75 71 22 11 38 20 10 67 44 46 60 23 59 32 41 66 68 17 53 34 28 55 42 36 7 81 51 16 69 84 14 25 29 9 33 43 56 78 8 54 37 50 19 70 64 72 15 21 13 35 47 26 12 62 30 83 74 6 58 73 40 48 85 2 82 52 61 5 4 80 49 57 63 3 27 77 39 18 24 > 46 1 -0.57 10 0.36 11 0.63 12 0.18 13 0.09 14 -0.15 15 0.57 16 0.12 17 -0.15 18 0.12 19 -0.14 2 -0.57 20 -0.15 21 -0.15 22 0.14 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 3 -0.57 30 -0.15 31 -0.15 32 0.57 33 0.06 37 0.15 38 0.15 39 0.37 4 -0.48 40 0.15 41 0.15 44 0.15 45 0.15 46 0.37 47 0.15 48 0.15 49 0.15 5 -0.63 50 0.15 54 0.15 55 0.15 6 -0.55 7 -0.55 8 0.12 9 0.36 > 9 > 12 1 1 acceptor 1 2 acceptor 1 29 hydrophobe 1 3 acceptor 1 34 hydrophobe 1 5 acceptor 1 6 donor 1 7 donor 6 13 16 20 24 27 28 rings 6 18 19 25 26 30 31 rings 6 4 5 8 10 11 12 rings 6 8 12 14 17 21 23 rings > 34 > 0 > 0 > 0 > 0 > 0 > 1 > 8 > 013ED50100000001 > 110.1065 > 60.926 > 10319926 262 15123518037656416014 105312 117 11242260593363780360 10794284 68 17913803641281713896 11387372 6 17830747447462432906 11991303 11 17977658719451698421 12373685 5 13984655972151369592 12422481 6 17274832332622951800 12788726 201 18341892970580940046 13257819 101 11887683848974975681 13383661 66 17386871528069174027 14068700 675 18271226275209598013 14844126 61 18200301109855953217 14932702 115 17096064949197662449 16114785 44 16772113510888010185 17686467 74 18338223900917446136 19246450 95 18129120956842186083 19841028 212 17769924994862583007 21796203 349 18197241306018009979 22393880 68 16298378067665463978 23522609 53 17273720821468649680 23559900 14 17385714850890417541 42767 28 16660917790798962082 469060 322 17988642973724719042 484985 159 18040723524403148675 50150288 127 18052258397325498985 513202 73 17986686878388975878 70634741 139 17240773908181494458 9896288 288 17984430628667249592 > 662.17 17.02 4.18 3.4 23.07 6.05 1.61 -17.83 1.22 -0.78 2.95 -6.67 -2.52 -1.73 > 1435.956 > 357.9 > 2 5 10 $$$$