72676500 -OEChem-04162416223D 76 80 0 1 0 0 0 0 0999 V2000 5.3408 -0.0832 0.7949 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6687 -0.4087 2.1831 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3110 -3.8780 -0.0573 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3107 6.3814 -0.7370 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0863 -1.7188 0.3244 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6797 -1.0143 1.1458 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0279 1.8441 -0.1812 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2187 -3.1958 -1.1367 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1220 -0.1795 0.8318 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7572 0.2298 2.0459 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7960 -0.5289 -0.3722 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9771 -1.4251 1.2559 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0830 0.9306 0.4300 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8709 -0.7754 2.3411 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9289 -1.4940 -0.0186 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4140 0.6710 0.1543 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1101 -0.6523 0.1569 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8745 2.3282 0.1772 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1137 2.8706 -0.1816 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0571 -0.7987 1.1851 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8147 -1.0627 -0.0798 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1726 -0.7392 1.2509 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1455 -2.9938 -0.2753 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8274 0.2060 -0.9343 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2328 -1.5303 0.2510 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2414 3.1940 0.1954 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6701 0.0253 -2.1941 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0713 -1.7110 -1.0116 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2941 4.2248 -0.4887 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0841 -0.4448 -1.8636 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0767 4.5505 -0.1106 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1751 5.0576 -0.4427 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4270 -4.4472 -1.8298 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2879 -5.4174 -1.0300 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6196 6.8397 -1.0696 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6653 -4.8547 -0.7091 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2357 1.1962 1.8622 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1376 0.3665 2.9413 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2072 -0.9468 -1.1985 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2491 0.3936 -0.7599 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4480 -1.2442 2.2319 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3514 -2.3114 1.3869 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4655 -1.7387 2.6687 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4923 -0.3973 3.1594 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5413 -2.4876 0.2298 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5364 -1.6139 -0.9131 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5803 -0.7440 -0.8266 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0035 1.9401 -0.4274 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3790 -1.8945 -0.6373 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4384 -1.7825 1.4528 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8433 -0.2786 2.1889 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2263 1.0467 -0.3510 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8083 0.4905 -1.2201 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1995 -2.4748 0.8082 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7405 -0.8049 0.9003 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2352 2.8271 0.4324 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1869 -0.7064 -2.8534 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7158 0.9709 -2.7459 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0974 -1.9808 -0.7374 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6693 -2.5440 -1.6013 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6373 -0.6300 -2.7912 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6163 0.3503 -1.3270 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2911 4.5547 -0.7535 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9431 5.2072 -0.0898 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9462 -2.5023 -1.2427 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0052 -0.1553 1.5012 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4573 -4.9064 -2.0504 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9088 -4.2092 -2.7843 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7843 -5.6773 -0.0914 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4042 -6.3455 -1.6014 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5448 7.9142 -1.2668 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9887 6.3725 -1.9890 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3151 6.7175 -0.2323 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1941 -4.5665 -1.6232 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2680 -5.6089 -0.1930 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5997 -3.9783 -0.0567 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 1 66 1 0 0 0 0 2 20 2 0 0 0 0 3 23 2 0 0 0 0 4 32 1 0 0 0 0 4 35 1 0 0 0 0 5 12 1 0 0 0 0 5 17 1 0 0 0 0 5 23 1 0 0 0 0 6 14 1 0 0 0 0 6 15 1 0 0 0 0 6 20 1 0 0 0 0 7 16 1 0 0 0 0 7 19 1 0 0 0 0 7 48 1 0 0 0 0 8 23 1 0 0 0 0 8 33 1 0 0 0 0 8 65 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 9 13 1 0 0 0 0 10 14 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 11 15 1 0 0 0 0 11 39 1 0 0 0 0 11 40 1 0 0 0 0 12 41 1 0 0 0 0 12 42 1 0 0 0 0 13 16 2 0 0 0 0 13 18 1 0 0 0 0 14 43 1 0 0 0 0 14 44 1 0 0 0 0 15 45 1 0 0 0 0 15 46 1 0 0 0 0 16 17 1 0 0 0 0 17 22 1 0 0 0 0 17 47 1 0 0 0 0 18 19 2 0 0 0 0 18 26 1 0 0 0 0 19 29 1 0 0 0 0 20 21 1 0 0 0 0 21 24 1 0 0 0 0 21 25 1 0 0 0 0 21 49 1 0 0 0 0 22 50 1 0 0 0 0 22 51 1 0 0 0 0 24 27 1 0 0 0 0 24 52 1 0 0 0 0 24 53 1 0 0 0 0 25 28 1 0 0 0 0 25 54 1 0 0 0 0 25 55 1 0 0 0 0 26 31 2 0 0 0 0 26 56 1 0 0 0 0 27 30 1 0 0 0 0 27 57 1 0 0 0 0 27 58 1 0 0 0 0 28 30 1 0 0 0 0 28 59 1 0 0 0 0 28 60 1 0 0 0 0 29 32 2 0 0 0 0 29 63 1 0 0 0 0 30 61 1 0 0 0 0 30 62 1 0 0 0 0 31 32 1 0 0 0 0 31 64 1 0 0 0 0 33 34 1 0 0 0 0 33 67 1 0 0 0 0 33 68 1 0 0 0 0 34 36 1 0 0 0 0 34 69 1 0 0 0 0 34 70 1 0 0 0 0 35 71 1 0 0 0 0 35 72 1 0 0 0 0 35 73 1 0 0 0 0 36 74 1 0 0 0 0 36 75 1 0 0 0 0 36 76 1 0 0 0 0 M END > 72676500 > 1 > 1 37 16 33 47 29 51 20 14 28 10 52 55 4 50 24 7 46 31 45 49 32 48 13 39 19 17 41 21 53 8 30 54 3 11 12 22 42 23 9 27 34 38 36 43 40 35 15 18 25 26 44 2 5 6 > 32 1 -0.68 12 0.3 13 -0.18 14 0.3 15 0.3 16 -0.33 17 0.48 19 -0.15 2 -0.57 20 0.57 21 0.06 22 0.28 23 0.69 26 -0.15 29 -0.15 3 -0.57 31 -0.15 32 0.08 33 0.3 35 0.28 4 -0.36 48 0.27 5 -0.66 56 0.15 6 -0.66 63 0.15 64 0.15 65 0.37 66 0.4 7 0.03 8 -0.73 9 0.18 > 10.8 > 14 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 36 hydrophobe 1 4 acceptor 1 7 cation 1 7 donor 1 8 donor 5 7 13 16 18 19 rings 6 18 19 26 29 31 32 rings 6 21 24 25 27 28 30 rings 6 5 9 12 13 16 17 rings 6 6 9 10 11 14 15 rings > 36 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 0454F49400000001 > 79.5722 > 71.223 > 10556698 54 17464777283770796061 10815517 723 17766286371172002409 11093857 51 18126001804708698576 11135609 149 18341600474222366959 11297750 10 17984123882736264298 11331351 85 18057053410589930353 11386260 185 18266156393762820173 11763715 3 18050312296025419622 12202916 173 18261661645688695122 12788726 201 17612320645126302467 13540713 4 17697018260099201898 13617811 41 18410582795274074918 13690498 29 17621630236212898270 140371 6 18410017653948530808 14040221 310 17838051503955069230 14556957 393 17831332448337186870 15081414 286 18410582772665439354 15198563 99 18051415058795499095 15320294 125 16773219701300571751 15444296 8 17982454784855400439 15878777 1 17244967256049891306 16989378 47 17774462510886210967 17899979 129 18192152805582730125 18365409 1 17343207821555586126 19311894 1 18050279272676306853 19315092 285 17417245421165753266 20775438 99 17474916880336793236 21033648 144 17755586289256415889 21033648 29 17096919390719774945 21133410 58 18410564090313037367 21703447 108 18196080050679612146 22121540 332 17605823935876673140 23559900 14 18335692897526303475 24771750 20 17973452288531858308 255183 451 18271525295681925679 3103668 31 17831300497980447757 3388396 114 18049478944311729054 376196 1 17899408980983871305 4017518 198 18127413582840889840 4353968 344 18051713057772927478 44802255 64 17469063488774719124 46194498 28 18335693988585464703 5223283 242 18267020562678275045 57634706 229 8428868804643716718 5969126 39 18051697646691569214 6677587 24 17831821958702244845 > 697.46 13.14 8.99 1.73 23.92 11.48 -0.32 -14.37 5.49 -18.29 5.47 1.73 -0.78 1.22 > 1484.904 > 385 > 2 5 10 $$$$