11324555 -OEChem-03282416033D 51 51 0 1 0 0 0 0 0999 V2000 4.9125 -2.7183 -0.2276 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4125 2.0460 1.0834 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6270 2.4536 -1.0059 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1163 0.3544 0.2191 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2304 1.0097 -0.8354 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1134 -1.1432 0.1485 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5644 0.6938 0.0055 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5121 -1.5763 -0.1025 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6871 -2.4994 -0.1639 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3553 -0.3695 -0.1760 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3032 2.5067 -0.9446 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1368 -2.0902 0.1137 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0946 -2.0008 0.2765 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7034 -2.0278 0.9120 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0686 -2.5639 -1.0026 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4137 3.0346 0.6160 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5242 3.4054 -0.3234 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7333 -1.5851 0.5203 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2853 -2.4486 0.6481 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9418 2.8415 -0.0780 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0840 2.4830 0.8777 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5032 -2.1263 -0.7541 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4237 2.3209 0.1930 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8267 0.6840 1.2247 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1811 0.7345 -0.7199 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4930 0.6136 -1.8283 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9438 1.7072 0.0177 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3775 -2.0918 -1.1350 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6330 -3.5923 -0.2511 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4196 -0.3744 -0.3383 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0789 2.8941 -1.6029 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1956 -0.9989 0.2048 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4609 -2.5133 1.0720 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2773 -3.0694 0.1918 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7713 -0.9374 1.0056 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0052 -2.4433 1.8813 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0323 -3.6568 -1.0791 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7330 -2.1597 -1.9648 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6688 2.1286 1.1783 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3264 3.8295 1.3674 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6871 4.4629 -0.5124 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5225 -0.5360 0.6856 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1084 -3.5167 0.5425 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8587 2.0569 -0.8409 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2036 3.7608 -0.6184 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8498 1.5425 1.3880 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1862 3.2740 1.6293 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5775 -1.0351 -0.7060 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8814 -2.5385 0.1868 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1518 -2.4758 -1.5635 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2850 1.9558 0.6441 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 2 0 0 0 0 2 23 1 0 0 0 0 2 51 1 0 0 0 0 3 23 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 4 24 1 0 0 0 0 5 11 1 0 0 0 0 5 25 1 0 0 0 0 5 26 1 0 0 0 0 6 8 1 0 0 0 0 6 13 2 0 0 0 0 7 10 2 0 0 0 0 7 27 1 0 0 0 0 8 10 1 0 0 0 0 9 12 1 0 0 0 0 9 14 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 30 1 0 0 0 0 11 17 2 0 0 0 0 11 31 1 0 0 0 0 12 15 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 18 1 0 0 0 0 13 34 1 0 0 0 0 14 19 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 15 22 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 16 17 1 0 0 0 0 16 20 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 17 41 1 0 0 0 0 18 19 2 0 0 0 0 18 42 1 0 0 0 0 19 43 1 0 0 0 0 20 21 1 0 0 0 0 20 44 1 0 0 0 0 20 45 1 0 0 0 0 21 23 1 0 0 0 0 21 46 1 0 0 0 0 21 47 1 0 0 0 0 22 48 1 0 0 0 0 22 49 1 0 0 0 0 22 50 1 0 0 0 0 M END > 11324555 > 1.2 > 1 30 41 45 3 11 65 15 87 74 29 63 31 20 81 33 68 42 27 48 52 40 21 49 22 76 56 38 93 5 59 67 71 94 9 35 91 12 86 54 58 2 44 72 46 85 18 7 16 90 66 70 8 51 80 10 79 17 19 32 4 61 28 14 77 78 47 88 89 83 84 57 23 34 73 13 25 60 39 36 82 24 92 50 43 6 64 69 75 53 37 26 55 62 > 26 1 -0.57 10 -0.14 11 -0.29 13 -0.15 14 0.14 16 0.14 17 -0.29 18 -0.15 19 -0.29 2 -0.65 21 0.06 23 0.66 27 0.15 3 -0.57 30 0.15 31 0.15 34 0.15 4 0.28 41 0.15 42 0.15 43 0.15 5 0.14 51 0.5 6 -0.12 7 -0.29 8 0.54 > 11.2 > 8 1 1 acceptor 1 2 acceptor 1 22 hydrophobe 1 3 acceptor 3 2 3 23 anion 4 16 17 20 21 hydrophobe 5 4 6 7 8 10 rings 5 9 12 14 15 19 hydrophobe > 23 > 1 > 0 > 3 > 0 > 0 > 1 > 3 > 00ACCC8B00000001 > 18.6906 > 40.655 > 1100329 8 18337959995365085473 11578080 2 17416940925780930026 14464042 87 18341053012253362763 14681490 219 18266451191332293951 14931854 50 18335142041483330759 17093844 170 17906165514302269145 19930381 70 17329149581614629179 20028762 73 18054219930602288238 20621476 13 17760929936487629089 22113638 7 18263370200415787508 221357 26 18337104661291920295 3014063 31 18266175222408548549 3052486 1 18335405864545446392 338550 245 18334304179717355181 463206 1 18338516327006258941 7471813 234 18270111443501983726 > 455.72 12.36 5.24 0.96 8.4 2.93 0.02 -8.26 2.81 2.71 -0.08 0.6 0.16 -1.34 > 899.911 > 270.8 > 2 5 10 $$$$