24868038 -OEChem-04262420143D 60 62 0 1 0 0 0 0 0999 V2000 -0.0515 -1.8450 -0.6641 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.1798 0.2562 2.5284 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5748 0.9533 0.3480 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6170 0.1369 -0.2374 N 0 0 2 0 0 0 0 0 0 0 0 0 -0.1753 0.8740 -0.0468 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5181 1.4339 -0.6606 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4720 0.3391 -1.1385 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2281 -0.3726 1.0856 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4484 0.6459 1.9169 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9598 0.5985 1.6372 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3548 2.2641 -0.4461 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5782 -0.7796 -0.8598 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0024 -0.1088 -1.2120 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9707 -0.5664 -0.2716 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8566 2.3808 -0.3323 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9834 -1.5205 -0.8856 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4343 2.8075 0.8635 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6655 2.0622 -1.4229 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6750 -2.1531 -0.3144 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8211 2.9157 0.9685 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0522 2.1703 -1.3179 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6299 2.5971 -0.1222 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6253 -2.0226 -1.3272 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0716 -2.5230 0.9706 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9722 -2.2620 -1.0547 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4185 -2.7624 1.2430 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3688 -2.6318 0.2304 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8087 -2.8877 0.5222 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4159 0.5272 0.8101 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9859 1.8352 -1.5277 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0764 2.2791 -0.2404 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8583 0.6767 -2.1092 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9452 -0.6055 -1.3154 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6582 -1.3068 0.9904 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1190 -0.6116 1.6746 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5795 0.4005 2.9791 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8291 1.6658 1.7951 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0557 2.5357 -1.4665 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0935 3.0332 0.1985 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6541 -0.5798 -1.9370 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2599 -1.8255 -0.7598 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7631 0.0122 -1.9830 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9473 0.0469 -1.7295 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9886 -0.7212 0.8113 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2976 0.4652 -0.4520 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0507 -1.3784 -1.9690 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7087 -2.5623 -0.6915 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9762 -1.3460 -0.4591 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8148 3.0559 1.7211 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2341 1.7501 -2.3697 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2710 3.2472 1.8998 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6820 1.9263 -2.1685 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7096 2.6817 -0.0406 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3399 -1.7477 -2.3396 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3450 -2.6275 1.7727 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7032 -2.1573 -1.8521 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7153 -3.0476 2.2488 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2982 -1.9610 0.8376 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9250 -3.6338 1.3157 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3277 -3.2760 -0.3608 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 19 1 0 0 0 0 2 10 2 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 3 10 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 4 12 1 0 0 0 0 5 11 1 0 0 0 0 5 13 1 0 0 0 0 5 29 1 0 0 0 0 6 7 1 0 0 0 0 6 30 1 0 0 0 0 6 31 1 0 0 0 0 7 32 1 0 0 0 0 7 33 1 0 0 0 0 8 9 1 0 0 0 0 8 34 1 0 0 0 0 8 35 1 0 0 0 0 9 10 1 0 0 0 0 9 36 1 0 0 0 0 9 37 1 0 0 0 0 11 15 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 12 14 1 0 0 0 0 12 40 1 0 0 0 0 12 41 1 0 0 0 0 13 42 1 0 0 0 0 13 43 1 0 0 0 0 14 16 1 0 0 0 0 14 44 1 0 0 0 0 14 45 1 0 0 0 0 15 17 2 0 0 0 0 15 18 1 0 0 0 0 16 46 1 0 0 0 0 16 47 1 0 0 0 0 16 48 1 0 0 0 0 17 20 1 0 0 0 0 17 49 1 0 0 0 0 18 21 2 0 0 0 0 18 50 1 0 0 0 0 19 23 2 0 0 0 0 19 24 1 0 0 0 0 20 22 2 0 0 0 0 20 51 1 0 0 0 0 21 22 1 0 0 0 0 21 52 1 0 0 0 0 22 53 1 0 0 0 0 23 25 1 0 0 0 0 23 54 1 0 0 0 0 24 26 2 0 0 0 0 24 55 1 0 0 0 0 25 27 2 0 0 0 0 25 56 1 0 0 0 0 26 27 1 0 0 0 0 26 57 1 0 0 0 0 27 28 1 0 0 0 0 28 58 1 0 0 0 0 28 59 1 0 0 0 0 28 60 1 0 0 0 0 M END > 24868038 > 1.4 > 6 66 4 64 10 37 13 39 79 61 53 59 56 28 36 21 74 5 58 32 71 17 22 68 46 62 19 51 69 55 43 70 35 48 41 44 25 29 49 42 27 18 52 73 77 34 16 65 47 67 33 76 78 40 12 72 24 38 26 23 14 8 15 50 63 2 54 60 7 30 3 45 31 75 9 1 11 20 57 > 35 1 -0.33 10 0.57 11 0.14 12 0.27 13 0.23 15 -0.14 17 -0.15 18 -0.15 19 0.1 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.14 28 0.14 3 -0.66 4 -0.81 49 0.15 5 0.3 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 6 0.3 7 0.27 8 0.27 9 0.06 > 9.2 > 6 1 16 hydrophobe 1 2 acceptor 1 4 cation 6 15 17 18 20 21 22 rings 6 19 23 24 25 26 27 rings 7 3 4 6 7 8 9 10 rings > 28 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 017B74C600000006 > 69.8867 > 30.446 > 10190108 129 17832160676608210027 11963148 33 18191861447707020735 12166972 35 18271240521700722490 12293681 25 17749967660067852563 12592029 89 18337669823000440028 12597179 24 18041841847634376403 12977781 61 17750248065466299379 13083527 12 18342739568194863437 133893 2 18264513744153699384 13533116 47 18412544331885424425 14955137 171 18128262190626069806 15119646 104 18341897394328605137 15721738 202 17917997169659795418 1813 80 18128261082076075518 19026451 147 18340486677776229946 19315092 285 18272368650621420569 20554085 129 17915449704999236472 20721686 56 18334577902926702922 20771845 171 17822578316686050276 20775438 99 18262223547412145947 2132832 1 18130225956826502401 21344244 246 18337106864456856907 23559900 14 16950861248620334367 25147074 1 18131082506749764057 3027735 51 17906738355596865682 397830 11 11023818527410427013 4098825 35 18408318862220314109 4149490 64 18337391643318882107 4340502 62 18269273624679731765 5104073 3 18341906177874478785 513532 50 15647058191555949550 59755656 215 18335422417001530973 6669772 16 18040430036039264907 > 564.24 14.39 4.18 1.67 24.88 0.11 0.61 6.89 -2.04 -8.88 0.17 0.36 -0.12 -1.2 > 1154.497 > 326.7 > 2 5 10 $$$$