10006015 -OEChem-04242402153D 68 70 0 1 0 0 0 0 0999 V2000 2.0043 -3.0957 0.0852 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6552 1.3860 -1.9340 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7411 -3.9141 0.8366 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8861 -0.6913 3.2194 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6354 -1.3996 0.6841 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0465 -1.1251 -3.7255 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5424 0.8154 2.5115 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1516 0.3759 2.4311 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3322 -0.0964 -0.5512 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3774 -0.5475 0.5434 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6765 -1.5656 1.5343 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9851 -0.9524 -0.4297 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7907 -2.4946 -0.3845 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9464 0.1277 -1.9616 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2703 -2.7905 0.6765 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5590 -0.5496 0.9271 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6282 -0.9088 2.0421 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6544 -1.1898 -0.0353 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5243 -2.0120 2.7319 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7834 0.7014 1.3119 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9604 -0.9150 -2.3595 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7413 -1.5624 -1.4766 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4883 -3.1548 -1.7225 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1483 0.3374 -3.0216 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7308 0.0520 1.1537 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5083 1.7520 0.5442 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7600 -2.6152 -1.8077 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6462 0.4087 0.0832 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3902 3.0437 0.8796 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8355 1.0127 0.2401 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0728 4.1007 0.1663 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7027 1.3411 -0.8706 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9623 5.3968 0.4927 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8912 1.9441 -0.7203 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6623 6.4967 -0.2359 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7953 2.2880 -1.8582 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0055 0.9159 -0.2659 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6680 -0.7188 -1.2431 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4144 -2.5686 2.4244 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9458 -2.7072 3.3553 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8422 -1.2118 3.4012 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5933 -4.2447 -1.6516 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5195 -2.9722 -2.0808 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2030 -2.8320 -2.4869 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8900 1.0697 -2.6805 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6680 -0.5909 -3.2755 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2693 0.7518 -3.9479 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8679 -4.0570 0.1413 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0054 2.1006 -1.8187 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1913 1.4358 -0.2350 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5727 -3.1046 -2.7672 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7640 -2.1798 -1.8288 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7450 -3.4118 -1.0551 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7999 -1.7034 -3.9205 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3636 0.1691 -0.9356 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1123 0.2525 2.4943 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7338 3.3386 1.6945 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2015 1.3030 1.2204 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7025 3.8111 -0.6713 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3594 1.0785 -1.8682 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3356 5.6965 1.3292 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2457 2.2110 0.2725 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9287 7.1993 -0.6430 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3160 7.0418 0.4518 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2734 6.1237 -1.0639 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3770 1.9919 -2.8255 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7583 1.7833 -1.7342 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9729 3.3676 -1.8794 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 48 1 0 0 0 0 2 14 1 0 0 0 0 2 49 1 0 0 0 0 3 15 2 0 0 0 0 4 17 2 0 0 0 0 5 18 2 0 0 0 0 6 21 1 0 0 0 0 6 54 1 0 0 0 0 7 20 2 0 0 0 0 8 25 1 0 0 0 0 8 56 1 0 0 0 0 9 10 1 0 0 0 0 9 12 1 0 0 0 0 9 14 1 0 0 0 0 9 37 1 0 0 0 0 10 11 1 0 0 0 0 10 18 1 0 0 0 0 10 20 1 0 0 0 0 11 15 1 0 0 0 0 11 17 1 0 0 0 0 11 19 1 0 0 0 0 12 13 1 0 0 0 0 12 16 1 0 0 0 0 12 38 1 0 0 0 0 13 15 1 0 0 0 0 13 23 1 0 0 0 0 14 21 1 0 0 0 0 14 24 1 0 0 0 0 16 17 1 0 0 0 0 16 25 2 0 0 0 0 18 22 1 0 0 0 0 19 39 1 0 0 0 0 19 40 1 0 0 0 0 19 41 1 0 0 0 0 20 26 1 0 0 0 0 21 22 2 0 0 0 0 22 27 1 0 0 0 0 23 42 1 0 0 0 0 23 43 1 0 0 0 0 23 44 1 0 0 0 0 24 45 1 0 0 0 0 24 46 1 0 0 0 0 24 47 1 0 0 0 0 25 28 1 0 0 0 0 26 29 2 0 0 0 0 26 50 1 0 0 0 0 27 51 1 0 0 0 0 27 52 1 0 0 0 0 27 53 1 0 0 0 0 28 30 2 0 0 0 0 28 55 1 0 0 0 0 29 31 1 0 0 0 0 29 57 1 0 0 0 0 30 32 1 0 0 0 0 30 58 1 0 0 0 0 31 33 2 0 0 0 0 31 59 1 0 0 0 0 32 34 2 0 0 0 0 32 60 1 0 0 0 0 33 35 1 0 0 0 0 33 61 1 0 0 0 0 34 36 1 0 0 0 0 34 62 1 0 0 0 0 35 63 1 0 0 0 0 35 64 1 0 0 0 0 35 65 1 0 0 0 0 36 66 1 0 0 0 0 36 67 1 0 0 0 0 36 68 1 0 0 0 0 M END > 10006015 > 0.8 > 1 13 11 16 14 3 5 12 4 15 8 9 6 7 10 2 > 44 1 -0.68 10 0.12 11 0.12 12 0.14 13 0.34 14 0.42 15 0.45 16 -0.12 17 0.49 18 0.49 2 -0.68 20 0.49 21 -0.06 22 -0.12 25 0.08 26 -0.14 27 0.14 28 -0.15 29 -0.15 3 -0.57 30 -0.15 31 -0.15 32 -0.15 33 -0.29 34 -0.29 35 0.14 36 0.14 4 -0.57 48 0.4 49 0.4 5 -0.57 50 0.15 54 0.45 55 0.15 56 0.45 57 0.15 58 0.15 59 0.15 6 -0.53 60 0.15 61 0.15 62 0.15 7 -0.57 8 -0.53 > 5.4 > 14 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 1 3 acceptor 1 35 hydrophobe 1 36 hydrophobe 1 4 acceptor 1 5 acceptor 1 6 donor 1 7 acceptor 1 8 donor 6 9 10 14 18 21 22 rings 8 9 10 11 12 13 15 16 17 rings > 36 > 5 > 1 > 5 > 0 > 0 > 1 > 9 > 0098ADFF00000001 > 125.7367 > 71.079 > 10863032 1 18059844044247661331 11477941 20 18127130994956473044 11578080 2 18057624091346904989 12788726 201 18337659880673311433 13965767 371 16880490159480561553 14142880 1 18040158426317355617 14955137 171 17977951516320572403 15163728 17 18338524015034330360 15198563 99 18270676584469378093 15219462 58 17971503769254836762 16945 1 18191281957575813579 17980427 26 17827354376195851163 20775438 99 11090747895421027692 21756936 100 18409171009048210352 22907989 373 18264759021272483850 23198884 109 18269845362611033108 23419403 2 17466500527307380043 57527306 92 18261394520213134599 57527358 35 18119536440293100561 57527452 28 16987455285407134351 57527585 21 18338502097504736149 7288768 16 17968106274267139016 > 693.91 9.55 5.93 3.02 26.32 10.38 -0.62 11.96 -4.2 -8.46 -0.24 -0.8 -1.46 -2.05 > 1491.467 > 376.4 > 2 5 10 $$$$