44143147 -OEChem-04232406103D 101105 0 1 0 0 0 0 0999 V2000 1.4832 -1.6728 -1.1330 N 0 0 2 0 0 0 0 0 0 0 0 0 -2.1939 -1.6234 -0.5865 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8720 -0.7404 0.5682 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8099 0.0534 1.2190 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8969 0.6072 0.2436 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5650 0.1275 3.3700 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2231 0.0444 2.9696 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3073 -2.1151 0.3105 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9873 -1.7611 -1.3663 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6513 -1.4797 -0.2625 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2641 -2.6067 -0.7135 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2125 -1.5646 -0.4267 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7966 -2.0473 -1.1038 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6622 -3.0058 -1.7140 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2683 -2.9373 1.5943 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1421 -3.0413 -2.0570 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5898 -0.4776 0.0949 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8926 -0.0228 0.1114 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7013 0.1703 1.3224 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0044 -0.7447 -2.5213 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1277 2.9863 0.1867 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5177 1.0592 0.3881 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3789 2.0749 1.1430 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0269 3.9941 0.8959 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2074 3.8891 -0.6287 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5548 -4.4308 1.3499 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2985 5.0586 -0.1627 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1333 4.9829 -1.1506 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9032 -2.7824 2.2722 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2289 0.2660 1.0227 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2194 -0.9167 -3.4397 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7478 0.0826 2.4605 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5269 0.0687 2.5643 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5029 1.6693 0.4957 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9224 -4.6944 0.7361 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1889 0.0758 -4.5920 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8957 1.7937 -0.0611 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9468 2.1810 0.7701 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1355 1.5218 -1.4079 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2378 2.2963 0.2544 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4263 1.6371 -1.9236 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4774 2.0245 -1.0925 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3090 -2.1216 -0.1324 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9620 -2.7727 -1.7889 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5440 -2.0966 0.6419 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8871 -3.6186 -0.5599 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6982 -2.5695 -1.7178 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1639 -0.5816 0.0435 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1562 -2.2950 0.3928 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5399 -2.5456 -0.4720 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3165 -1.2777 -1.6866 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0645 -3.1650 -2.6166 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4312 -3.8007 -0.9931 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0270 -2.5609 2.2919 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3078 -2.7232 -3.0931 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5583 -4.0475 -1.9442 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9654 0.4937 0.3755 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2687 0.5249 -0.7604 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3895 -0.3807 1.9729 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0861 0.7823 1.9920 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9755 0.2848 -2.1465 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0996 -0.8695 -3.1292 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7410 2.3820 -0.4959 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8272 1.5796 -0.2857 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1587 0.4343 -0.2467 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7445 2.6669 1.8145 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0967 1.5395 1.7767 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5086 4.4469 1.7502 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9510 3.5401 1.2669 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7144 3.3636 -1.4521 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4295 4.3333 0.0044 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7823 -4.9161 0.7463 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5275 -4.9443 2.3205 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3870 6.0527 0.2872 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2403 4.8490 -0.6829 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5091 4.7214 -2.1467 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6101 5.9403 -1.2385 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0766 -3.1594 1.6628 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8899 -3.3660 3.2011 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6888 -1.7515 2.5684 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6594 -0.4992 0.3679 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1488 -0.7428 -2.8890 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2494 -1.9370 -3.8381 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2228 -0.8994 2.5706 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4699 0.8387 2.7741 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4318 1.2955 0.7797 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8006 1.9480 -0.2988 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3437 2.4241 1.2779 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9741 -4.3369 -0.2965 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7147 -4.2085 1.3140 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1258 -5.7701 0.7223 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2942 -0.0648 -5.2068 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1941 1.1063 -4.2227 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0658 -0.0601 -5.2327 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9876 0.0671 3.9561 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4506 -0.0558 2.3218 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7775 2.4142 1.8172 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3253 1.2162 -2.0648 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0556 2.6018 0.9006 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6131 1.4249 -2.9722 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4824 2.1151 -1.4943 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 12 1 0 0 0 0 1 14 1 0 0 0 0 2 9 1 0 0 0 0 2 11 1 0 0 0 0 2 17 1 0 0 0 0 3 8 1 0 0 0 0 3 17 1 0 0 0 0 3 19 1 0 0 0 0 4 18 1 0 0 0 0 4 30 1 0 0 0 0 4 33 1 0 0 0 0 5 17 2 0 0 0 0 5 86 1 0 0 0 0 6 32 1 0 0 0 0 6 33 2 0 0 0 0 7 33 1 0 0 0 0 7 95 1 0 0 0 0 7 96 1 0 0 0 0 8 11 1 0 0 0 0 8 15 1 0 0 0 0 8 43 1 0 0 0 0 9 12 1 0 0 0 0 9 20 1 0 0 0 0 9 44 1 0 0 0 0 10 13 1 0 0 0 0 10 18 1 0 0 0 0 10 45 1 0 0 0 0 11 46 1 0 0 0 0 11 47 1 0 0 0 0 12 48 1 0 0 0 0 12 49 1 0 0 0 0 13 16 1 0 0 0 0 13 50 1 0 0 0 0 13 51 1 0 0 0 0 14 16 1 0 0 0 0 14 52 1 0 0 0 0 14 53 1 0 0 0 0 15 26 1 0 0 0 0 15 29 1 0 0 0 0 15 54 1 0 0 0 0 16 55 1 0 0 0 0 16 56 1 0 0 0 0 18 57 1 0 0 0 0 18 58 1 0 0 0 0 19 22 1 0 0 0 0 19 59 1 0 0 0 0 19 60 1 0 0 0 0 20 31 1 0 0 0 0 20 61 1 0 0 0 0 20 62 1 0 0 0 0 21 23 1 0 0 0 0 21 24 1 0 0 0 0 21 25 1 0 0 0 0 21 63 1 0 0 0 0 22 23 1 0 0 0 0 22 64 1 0 0 0 0 22 65 1 0 0 0 0 23 66 1 0 0 0 0 23 67 1 0 0 0 0 24 27 1 0 0 0 0 24 68 1 0 0 0 0 24 69 1 0 0 0 0 25 28 1 0 0 0 0 25 70 1 0 0 0 0 25 71 1 0 0 0 0 26 35 1 0 0 0 0 26 72 1 0 0 0 0 26 73 1 0 0 0 0 27 28 1 0 0 0 0 27 74 1 0 0 0 0 27 75 1 0 0 0 0 28 76 1 0 0 0 0 28 77 1 0 0 0 0 29 78 1 0 0 0 0 29 79 1 0 0 0 0 29 80 1 0 0 0 0 30 32 1 0 0 0 0 30 34 1 0 0 0 0 30 81 1 0 0 0 0 31 36 1 0 0 0 0 31 82 1 0 0 0 0 31 83 1 0 0 0 0 32 84 1 0 0 0 0 32 85 1 0 0 0 0 34 37 1 0 0 0 0 34 87 1 0 0 0 0 34 88 1 0 0 0 0 35 89 1 0 0 0 0 35 90 1 0 0 0 0 35 91 1 0 0 0 0 36 92 1 0 0 0 0 36 93 1 0 0 0 0 36 94 1 0 0 0 0 37 38 2 0 0 0 0 37 39 1 0 0 0 0 38 40 1 0 0 0 0 38 97 1 0 0 0 0 39 41 2 0 0 0 0 39 98 1 0 0 0 0 40 42 2 0 0 0 0 40 99 1 0 0 0 0 41 42 1 0 0 0 0 41100 1 0 0 0 0 42101 1 0 0 0 0 M END > 44143147 > 1.4 > 1 11 44 64 52 56 42 29 83 77 27 72 24 26 34 67 73 65 82 55 25 57 66 79 51 14 63 10 18 30 32 58 31 80 46 7 71 85 40 38 45 16 36 19 17 62 35 20 74 41 47 13 37 59 69 12 76 60 68 8 70 28 15 50 21 48 53 81 39 23 75 33 2 49 54 84 61 5 78 43 3 22 9 4 6 > 34 1 -0.81 10 0.27 100 0.15 101 0.15 11 0.37 12 0.27 14 0.27 17 0.55 18 0.37 19 0.37 2 -0.79 3 -0.79 30 0.37 32 0.25 33 0.55 34 0.14 37 -0.14 38 -0.15 39 -0.15 4 -0.79 40 -0.15 41 -0.15 42 -0.15 5 -0.85 6 -0.7 7 -0.85 8 0.37 86 0.4 9 0.37 95 0.4 96 0.4 97 0.15 98 0.15 99 0.15 > 18.4 > 13 1 1 cation 1 29 hydrophobe 1 35 hydrophobe 1 36 hydrophobe 1 5 donor 1 7 donor 4 2 3 5 17 cation 4 4 6 7 33 cation 5 1 10 13 14 16 rings 5 2 3 8 11 17 rings 5 21 24 25 27 28 rings 5 4 6 30 32 33 rings 6 37 38 39 40 41 42 rings > 42 > 5 > 0 > 0 > 0 > 0 > 1 > 2 > 02A1922B00000001 > 98.1721 > 65.973 > 11621639 183 18261399948656190217 13008946 113 18411703150236200550 13560911 23 18042126616550127817 14150022 121 18261673779044717047 14904525 67 18199180866675098376 15350500 55 18411702054186226557 15351334 14 17846498140782562468 19304152 47 18341896354472506479 21033648 29 18189622644859031197 3918712 181 18342175527441925936 57527293 21 17967806124930614058 6523845 18 17345203387799450402 9982175 41 18411703188568905801 > 829.47 27.9 6.24 3.22 27.4 2.43 -1.68 40.08 3.32 -18.93 -0.1 1.41 -1.18 2.32 > 1712.086 > 471.5 > 2 5 10 $$$$