25759065 -OEChem-04242405593D 67 69 0 0 0 0 0 0 0999 V2000 -5.3594 0.4910 1.0686 S 0 0 0 0 0 0 0 0 0 0 0 0 3.3662 0.6143 0.3966 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9156 1.0918 0.3253 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6234 2.7163 0.9520 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4602 2.0159 -3.1335 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0673 2.4866 -0.9978 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5866 -1.0910 -0.0956 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2145 -1.4354 -0.6404 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0027 -0.7447 -0.0866 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2950 -2.5043 -0.3236 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6354 -0.0933 0.1212 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4049 -0.1964 1.2764 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3168 0.2505 -1.1967 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9120 -3.3565 0.7778 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7888 -2.9370 -1.6985 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1781 -0.5049 0.1119 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0108 0.4003 0.4846 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1425 1.4558 0.7627 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7352 -0.0611 0.6578 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5062 -0.8860 0.2931 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2306 1.2251 0.8492 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1331 -1.1167 0.3798 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0768 -0.2299 -0.2576 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1669 -0.3010 0.7479 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5165 -0.4968 -0.0446 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6685 0.1672 -1.6575 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8029 -0.3957 0.7472 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5281 -1.3900 -0.1965 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7689 3.7977 0.5847 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0860 -0.2236 1.2910 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5764 -2.2410 -0.6087 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7555 1.6686 -1.8522 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1055 -1.0791 0.8659 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8562 -2.0754 -0.0715 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6195 4.9785 0.1676 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6201 -1.6277 -0.2713 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2162 -2.6733 -0.3010 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9751 0.7846 1.4965 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1084 -0.8779 2.0809 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4937 -0.0810 1.3272 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4005 0.3926 -1.2780 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9583 -0.1137 -2.1656 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8813 1.2397 -1.0315 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0057 -3.3703 0.7606 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5966 -3.0038 1.7660 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5807 -4.3964 0.6785 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4586 -3.9594 -1.9138 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3812 -2.2863 -2.4801 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8788 -2.9277 -1.7923 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9530 -0.8967 -0.8871 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0618 -1.2623 0.8964 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1201 -1.7515 0.0690 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9273 2.0222 1.0963 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2462 -2.1244 0.2271 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4968 -0.5873 1.7456 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6452 -0.1490 -1.8856 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3254 -0.3143 -2.3918 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1263 3.5405 -0.2670 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1482 4.0749 1.4438 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2879 0.5521 2.0232 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3928 -3.0226 -1.3405 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1060 -0.9630 1.2742 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6615 -2.7315 -0.3902 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2858 5.2805 0.9824 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2570 4.7136 -0.6825 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9951 5.8319 -0.1118 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5227 2.9850 -3.2723 H 0 0 0 0 0 0 0 0 0 0 0 0 1 25 1 0 0 0 0 1 27 1 0 0 0 0 2 16 1 0 0 0 0 2 17 1 0 0 0 0 3 11 2 0 0 0 0 4 18 1 0 0 0 0 4 29 1 0 0 0 0 5 32 1 0 0 0 0 5 67 1 0 0 0 0 6 32 2 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 8 25 2 0 0 0 0 8 28 1 0 0 0 0 9 12 1 0 0 0 0 9 13 1 0 0 0 0 9 36 1 0 0 0 0 10 14 1 0 0 0 0 10 15 1 0 0 0 0 10 37 1 0 0 0 0 11 16 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 13 43 1 0 0 0 0 14 44 1 0 0 0 0 14 45 1 0 0 0 0 14 46 1 0 0 0 0 15 47 1 0 0 0 0 15 48 1 0 0 0 0 15 49 1 0 0 0 0 16 50 1 0 0 0 0 16 51 1 0 0 0 0 17 18 2 0 0 0 0 17 20 1 0 0 0 0 18 21 1 0 0 0 0 19 21 2 0 0 0 0 19 22 1 0 0 0 0 19 24 1 0 0 0 0 20 22 2 0 0 0 0 20 52 1 0 0 0 0 21 53 1 0 0 0 0 22 54 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 23 26 1 0 0 0 0 24 55 1 0 0 0 0 26 32 1 0 0 0 0 26 56 1 0 0 0 0 26 57 1 0 0 0 0 27 28 1 0 0 0 0 27 30 2 0 0 0 0 28 31 2 0 0 0 0 29 35 1 0 0 0 0 29 58 1 0 0 0 0 29 59 1 0 0 0 0 30 33 1 0 0 0 0 30 60 1 0 0 0 0 31 34 1 0 0 0 0 31 61 1 0 0 0 0 33 34 2 0 0 0 0 33 62 1 0 0 0 0 34 63 1 0 0 0 0 35 64 1 0 0 0 0 35 65 1 0 0 0 0 35 66 1 0 0 0 0 M END > 25759065 > 1.2 > 7 133 117 119 118 129 61 95 11 58 92 87 98 49 89 120 65 66 135 130 80 97 19 125 28 109 64 44 72 34 54 55 63 122 18 111 96 112 76 90 33 50 21 84 113 3 131 126 2 93 100 42 46 62 78 60 79 43 88 74 14 107 59 27 51 52 83 4 45 47 82 81 134 26 57 39 37 17 102 121 110 53 108 77 132 99 106 75 105 35 114 124 70 38 15 30 128 69 8 127 5 91 67 16 116 71 86 13 85 94 25 101 115 20 1 24 9 22 56 6 10 31 68 48 73 29 104 41 103 23 123 40 36 12 32 > 39 1 -0.08 10 0.3 11 0.57 16 0.34 17 0.08 18 0.08 19 0.03 2 -0.36 20 -0.15 21 -0.15 22 -0.15 23 -0.09 24 -0.18 25 0.33 26 0.2 27 0.04 28 0.23 29 0.28 3 -0.57 30 -0.15 31 -0.15 32 0.66 33 -0.15 34 -0.15 4 -0.36 5 -0.65 52 0.15 53 0.15 54 0.15 55 0.15 6 -0.57 60 0.15 61 0.15 62 0.15 63 0.15 67 0.5 7 -0.66 8 -0.57 9 0.3 > 12 > 12 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 8 acceptor 3 10 14 15 hydrophobe 3 5 6 32 anion 3 9 12 13 hydrophobe 5 1 8 25 27 28 rings 6 17 18 19 20 21 22 rings 6 27 28 30 31 33 34 rings > 35 > 0 > 0 > 1 > 0 > 0 > 1 > 1 > 01890D5900000007 > 103.2082 > 61.044 > 10076449 9 18333733528555009409 10299344 5 18344148098709832739 12013929 27 18042405721581351054 12166972 35 18114186320060888116 12539747 91 18260268564039297953 13248334 5 18125157392769730336 13383668 251 18268977855688162152 13673619 4 18260264157614024277 13782708 43 18261107478357648955 14068700 675 18131075939033157977 14118638 360 16950556636881835450 15064986 96 17346610685684706191 15131766 46 16412080918973736817 15183329 4 17095241381324836598 15320294 125 16845290562159868357 15849732 13 16845577526088763377 19301679 30 17774450369609191350 19841028 212 18201162049226352494 2026 5 18190458264864854346 21049683 271 18260831513998214836 21267235 1 18343303677726144809 21792961 116 18262790770809468900 24771750 20 18119815957314188268 249057 3 18342175609145959395 255183 451 18409730689819564373 4403749 210 9438816401321825444 5219985 9 18342739611482380680 54039377 194 18413392033807018604 6691757 9 14333120889285655141 9961470 85 11099301090751852310 9962374 69 18200867491757535791 > 684.82 29.26 3.74 1.49 0.48 3.8 1.01 -25.25 -2.2 -3.75 0.37 0.58 0.46 1.08 > 1430.834 > 391.2 > 2 5 10 $$$$