24153199 -OEChem-04262418353D 55 57 0 1 0 0 0 0 0999 V2000 3.8863 -0.6661 1.8462 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0470 -0.0781 -0.6101 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0831 1.6438 -0.0999 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1072 -1.6953 -0.4377 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3141 -0.7027 -2.1951 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6169 -2.3650 -1.4808 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1287 -1.7532 -2.5530 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5790 0.2779 0.0397 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8010 2.4226 1.1141 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5215 1.6325 -0.4015 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2782 3.8682 0.9659 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0549 3.0522 -0.5992 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7597 3.9294 0.6122 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3155 -0.6850 -0.8820 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4211 -2.0767 0.9146 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9309 0.1816 -0.1310 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1112 -0.9010 1.6411 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1250 -2.4612 1.6627 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3758 -3.2918 1.0196 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7316 -0.2018 0.9448 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5134 0.4767 -1.3636 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1149 -0.2904 0.7882 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8967 0.3884 -1.5202 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6974 0.0048 -0.4444 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2127 -0.9503 3.0709 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5621 0.2403 -1.9014 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7596 -0.0122 1.0647 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2770 2.4524 1.3106 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2794 1.9783 1.9965 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1129 1.2043 0.4007 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7673 1.1243 -1.3378 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6944 4.3691 0.1832 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0981 4.4154 1.8981 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1362 3.0229 -0.7770 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5964 3.4967 -1.4919 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3548 3.5859 1.4672 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0555 4.9644 0.4084 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4734 -0.0688 1.9239 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5155 -1.2544 2.5999 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9754 -0.5432 1.0709 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3379 -3.1753 2.4685 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6394 -1.6259 2.1671 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3967 -2.9425 0.9996 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3314 -3.0901 0.5212 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5985 -3.5446 2.0628 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9384 -4.1815 0.5511 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2363 -0.4029 1.8866 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9104 0.7921 -2.2105 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2796 0.6357 -2.5043 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9780 -1.2373 3.7997 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5344 -1.8047 2.9709 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7111 -0.0626 3.4713 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1996 -0.4574 -2.6640 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3689 1.2854 -2.1666 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6495 0.1209 -1.8529 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 1 25 1 0 0 0 0 2 24 1 0 0 0 0 2 26 1 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 3 10 1 0 0 0 0 4 6 1 0 0 0 0 4 14 1 0 0 0 0 4 15 1 0 0 0 0 5 7 1 0 0 0 0 5 14 2 0 0 0 0 6 7 2 0 0 0 0 8 14 1 0 0 0 0 8 16 1 0 0 0 0 8 27 1 0 0 0 0 9 11 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 12 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 13 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 13 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 15 19 1 0 0 0 0 16 20 2 0 0 0 0 16 21 1 0 0 0 0 17 38 1 0 0 0 0 17 39 1 0 0 0 0 17 40 1 0 0 0 0 18 41 1 0 0 0 0 18 42 1 0 0 0 0 18 43 1 0 0 0 0 19 44 1 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 20 22 1 0 0 0 0 20 47 1 0 0 0 0 21 23 2 0 0 0 0 21 48 1 0 0 0 0 22 24 2 0 0 0 0 23 24 1 0 0 0 0 23 49 1 0 0 0 0 25 50 1 0 0 0 0 25 51 1 0 0 0 0 25 52 1 0 0 0 0 26 53 1 0 0 0 0 26 54 1 0 0 0 0 26 55 1 0 0 0 0 M END > 24153199 > 0.8 > 11 41 17 59 47 54 57 37 27 49 45 62 44 52 21 51 60 39 26 35 58 63 19 28 56 50 61 43 32 55 30 33 31 34 36 18 53 42 3 1 46 20 48 23 7 38 40 4 24 2 5 15 10 6 29 8 22 13 25 14 12 16 9 > 22 1 -0.36 10 0.27 14 0.01 15 0.26 16 -0.14 2 -0.36 20 -0.15 21 -0.15 22 0.08 23 -0.15 24 0.08 25 0.28 26 0.28 3 -0.81 4 0.31 47 0.15 48 0.15 49 0.15 5 -0.34 6 -0.42 8 0.59 9 0.27 > 7.2 > 8 1 1 acceptor 1 2 acceptor 1 3 cation 3 4 5 14 cation 4 15 17 18 19 hydrophobe 5 4 5 6 7 14 rings 6 16 20 21 22 23 24 rings 6 3 9 10 11 12 13 rings > 26 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 01708C6F0000000B > 87.8827 > 40.601 > 107951 10 18120677745857691870 11578080 2 17059763524570879656 12160290 23 18340474565636197901 12363563 72 18054201466168532918 12553582 1 18267582583948796770 12714826 92 18130517391626208424 12788726 201 18334861623390412371 133893 2 17335045145961755709 13583140 156 17202174397411260306 13681431 1 17838046370930410649 14787075 74 17467074480924548868 15842332 3 17895187758666629592 15906896 17 18339080393782312117 16752209 62 18410284809298677647 1813 80 17986114242883095671 20101258 96 18270973456587196596 20567600 347 17768243514717291877 20645476 183 18263930938350288317 20681651 13 17603575336076567336 21524375 3 17837484159611364745 23419403 2 12424879898647337271 23559900 14 17774432777755456460 23598288 3 18410015416080541534 345986 75 18040712623528452611 35225 105 18271249304966365441 4409770 3 18337119999194737861 497634 4 17749969846237965342 6049 1 17203321230856548984 70251023 43 18199186376674182886 81228 2 18341602707621424929 9981440 41 17916010266486207710 > 498.42 7.96 4.05 2.36 11.5 2.45 0.14 -0.52 -0.86 -7.27 1.44 1.22 -1.16 -1.23 > 1043.822 > 283.8 > 2 5 10 $$$$