24747532 -OEChem-03282422373D 60 61 0 1 0 0 0 0 0999 V2000 2.5741 1.1976 -1.1741 S 0 0 0 0 0 0 0 0 0 0 0 0 7.1656 -2.3053 -0.5271 F 0 0 0 0 0 0 0 0 0 0 0 0 1.4764 0.5276 -1.8373 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0764 2.4916 -1.5864 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9500 -1.4130 2.3363 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5088 -2.3002 0.9350 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3325 1.1565 0.5395 N 0 0 1 0 0 0 0 0 0 0 0 0 3.5364 0.5745 1.2452 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7592 2.3632 1.1727 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3564 -0.1262 0.1867 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9404 0.1174 -1.1231 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3781 2.6600 0.5985 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0536 -0.3793 2.3331 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6161 1.5192 0.8366 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0074 1.8762 0.3066 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9927 0.7246 0.5182 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4605 -0.9426 0.3925 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5487 -0.4312 -2.2357 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3954 1.0160 -0.0224 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4000 -0.1059 0.2541 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7981 0.2711 -0.2438 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1024 -1.5118 -0.7142 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1836 -1.4715 1.7718 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6468 -1.2600 -2.0182 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8429 -0.8245 -0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2230 -0.4783 -0.5762 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2055 -1.6341 -0.3820 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.5688 -1.3116 -0.9731 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1375 1.3849 1.6747 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4299 3.2161 1.0207 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6749 2.2081 2.2538 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4358 2.8841 -0.4723 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0023 3.5698 1.0799 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4922 0.1757 3.0945 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8877 -0.8568 2.8596 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6784 1.3062 1.9109 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2706 0.6021 0.3471 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3781 2.7750 0.8140 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9447 2.1098 -0.7631 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6059 -0.1803 0.0331 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0603 0.5037 1.5908 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8303 -1.1451 1.3923 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1976 -0.2250 -3.2401 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7625 1.9458 0.4298 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3349 1.1925 -1.1035 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0661 -1.0267 -0.2387 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4391 -0.3096 1.3307 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1280 1.1902 0.2561 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7475 0.4953 -1.3168 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1598 -1.7120 -2.8625 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4888 -1.7538 -0.4767 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9274 -1.0204 1.0630 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6057 0.4229 -0.0825 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1338 -0.2488 -1.6450 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8146 -2.5405 -0.8588 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3172 -1.8517 0.6865 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3550 -2.1109 1.9883 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.2555 -2.1502 -0.8216 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.4953 -1.1226 -2.0488 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.0030 -0.4265 -0.4972 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 4 2 0 0 0 0 1 7 1 0 0 0 0 1 11 1 0 0 0 0 2 22 1 0 0 0 0 5 23 1 0 0 0 0 5 57 1 0 0 0 0 6 23 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 8 13 1 0 0 0 0 8 29 1 0 0 0 0 9 12 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 11 2 0 0 0 0 10 17 1 0 0 0 0 11 18 1 0 0 0 0 12 14 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 23 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 15 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 15 16 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 16 19 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 17 22 2 0 0 0 0 17 42 1 0 0 0 0 18 24 2 0 0 0 0 18 43 1 0 0 0 0 19 20 1 0 0 0 0 19 44 1 0 0 0 0 19 45 1 0 0 0 0 20 21 1 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 21 25 1 0 0 0 0 21 48 1 0 0 0 0 21 49 1 0 0 0 0 22 24 1 0 0 0 0 24 50 1 0 0 0 0 25 26 1 0 0 0 0 25 51 1 0 0 0 0 25 52 1 0 0 0 0 26 27 1 0 0 0 0 26 53 1 0 0 0 0 26 54 1 0 0 0 0 27 28 1 0 0 0 0 27 55 1 0 0 0 0 27 56 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 > 24747532 > 1.4 > 1 70 50 53 31 58 20 83 40 76 65 59 37 33 51 38 64 85 36 44 15 5 19 55 6 45 16 79 71 60 24 47 84 4 29 56 74 86 21 32 3 49 67 26 46 25 34 81 77 17 9 75 27 69 39 73 68 23 48 42 41 54 80 43 63 12 61 18 28 22 82 10 30 14 2 62 57 13 8 11 52 7 78 87 72 66 35 > 21 1 1.45 10 -0.14 11 -0.01 13 0.06 17 -0.15 18 -0.15 2 -0.19 22 0.19 23 0.66 24 -0.15 3 -0.65 4 -0.65 42 0.15 43 0.15 5 -0.65 50 0.15 57 0.5 6 -0.57 7 -0.85 8 0.5 9 0.36 > 13.4 > 8 1 28 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 3 5 6 23 anion 5 1 7 8 10 11 rings 6 10 11 17 18 22 24 rings > 28 > 1 > 0 > 0 > 0 > 0 > 1 > 1 > 01799E0C00000001 > 32.0053 > 40.729 > 10666366 153 18413384325264115877 10693767 8 18043250133510426098 11408170 132 17531514422862837893 11409948 41 16951119553188195314 11534866 41 15770060532223686031 11607047 141 8358272415057858932 11607047 74 18200314459026571348 11828532 37 18270124633821621455 12592606 108 18343864416736675097 12633257 1 13758059771776028300 13668630 136 18343581837774125161 14216079 64 18131353016722245541 15183329 4 17530684295583324205 15274700 259 16443353113617965652 17492 54 17096389288591479928 2026 5 18201720618544753975 20721686 124 14345789431711245432 23378982 100 15195019237254305483 23523766 6 12470285330591664472 3004659 81 18186518800305602593 3711267 37 12035718775494978967 404807 78 17750246948901552195 439807 62 18413392051429869615 58260988 587 17130976724566626744 59682541 52 16588023502444661937 6438161 24 18343301483694156157 > 544.34 28.36 2.46 1.96 108.99 0.72 -0.24 -23.62 8.85 -1.81 -0.02 -3.72 -0.44 -0.2 > 1084.027 > 323.8 > 2 5 10 $$$$