50986191 -OEChem-03242319223D 78 81 0 1 0 0 0 0 0999 V2000 7.3884 -1.4395 0.0051 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0712 0.2882 -0.4371 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0628 1.4825 -0.3100 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3911 1.0308 -0.7562 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3017 0.9637 0.1256 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1483 -0.7721 0.0431 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8619 2.4195 0.6189 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7526 -0.2285 -0.3436 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5626 -0.6568 -1.5264 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3296 2.2789 0.1574 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0991 0.4176 0.4305 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8785 -1.1255 -1.2305 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1134 1.8621 1.0250 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6845 0.2422 -0.5901 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4431 1.2860 1.5103 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2409 -0.5330 0.8819 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2063 2.2697 -1.6304 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5394 -0.0476 0.7939 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8188 -1.5319 -1.1324 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9239 -1.7535 1.2226 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1415 -0.8593 -0.3733 C 0 0 2 0 0 0 0 0 0 0 0 0 5.2352 -2.0007 -0.8180 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8964 1.1447 -0.9100 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6493 -1.0080 -1.4743 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4635 1.1310 1.1428 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2750 0.4929 -0.7325 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4937 -0.0327 0.6589 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8393 -1.2779 1.0378 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0038 -1.6084 2.4981 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0914 -2.4346 0.1132 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3585 1.3761 -1.7987 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7778 2.1143 1.6686 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5302 3.4625 0.5659 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1645 -1.5587 -1.6423 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5883 -0.1660 -2.5068 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6450 3.1708 -0.3960 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9744 2.1907 1.0391 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2021 1.0573 -0.4616 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8099 -2.1091 -0.7493 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3742 -1.2807 -2.1957 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5302 2.1395 1.9098 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3207 2.7915 0.4796 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7891 -0.0836 0.4511 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2907 0.7080 2.4290 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0818 2.1308 1.7879 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8338 -1.4387 0.7248 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2876 -0.8679 1.3002 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7368 0.0410 1.6713 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7019 2.6740 -2.0859 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7082 1.6593 -2.3891 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8596 3.1304 -1.4385 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5134 -0.6836 1.6872 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2322 -2.4160 -1.4112 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8502 -0.8852 -2.0197 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3358 -1.3003 2.0284 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8595 -2.1044 1.6653 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3771 -2.6461 0.8963 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3322 -0.1906 -1.2222 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6638 -2.4799 -1.7076 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2193 -2.7879 -0.0541 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8198 1.5014 -1.9456 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8756 2.0411 -0.2787 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2766 -0.7881 -2.4799 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0605 -1.8090 -1.0259 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6431 -1.4455 -1.5978 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4592 1.8853 0.3489 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4965 0.7960 1.2832 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1624 1.6112 2.0785 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0380 1.2598 -0.9188 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4341 -0.2636 -1.5030 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7505 -1.8950 -0.7740 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3550 0.7144 1.4402 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0259 -1.9468 2.6975 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3107 -2.4057 2.7859 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8067 -0.7483 3.1466 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3582 -3.2272 0.2960 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0917 -2.8445 0.2892 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0357 -2.1727 -0.9448 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 1 71 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 9 1 0 0 0 0 2 16 1 0 0 0 0 3 5 1 0 0 0 0 3 7 1 0 0 0 0 3 17 1 0 0 0 0 4 10 1 0 0 0 0 4 14 1 0 0 0 0 4 31 1 0 0 0 0 5 8 2 0 0 0 0 5 13 1 0 0 0 0 6 8 1 0 0 0 0 6 11 1 0 0 0 0 6 19 1 0 0 0 0 6 20 1 0 0 0 0 7 10 1 0 0 0 0 7 32 1 0 0 0 0 7 33 1 0 0 0 0 8 12 1 0 0 0 0 9 12 1 0 0 0 0 9 34 1 0 0 0 0 9 35 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 11 15 1 0 0 0 0 11 18 1 0 0 0 0 11 38 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 15 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 14 23 1 0 0 0 0 14 24 1 0 0 0 0 14 43 1 0 0 0 0 15 44 1 0 0 0 0 15 45 1 0 0 0 0 16 46 1 0 0 0 0 16 47 1 0 0 0 0 16 48 1 0 0 0 0 17 49 1 0 0 0 0 17 50 1 0 0 0 0 17 51 1 0 0 0 0 18 21 1 0 0 0 0 18 25 1 0 0 0 0 18 52 1 0 0 0 0 19 22 1 0 0 0 0 19 53 1 0 0 0 0 19 54 1 0 0 0 0 20 55 1 0 0 0 0 20 56 1 0 0 0 0 20 57 1 0 0 0 0 21 22 1 0 0 0 0 21 58 1 0 0 0 0 22 59 1 0 0 0 0 22 60 1 0 0 0 0 23 26 1 0 0 0 0 23 61 1 0 0 0 0 23 62 1 0 0 0 0 24 63 1 0 0 0 0 24 64 1 0 0 0 0 24 65 1 0 0 0 0 25 66 1 0 0 0 0 25 67 1 0 0 0 0 25 68 1 0 0 0 0 26 27 1 0 0 0 0 26 69 1 0 0 0 0 26 70 1 0 0 0 0 27 28 2 0 0 0 0 27 72 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 29 73 1 0 0 0 0 29 74 1 0 0 0 0 29 75 1 0 0 0 0 30 76 1 0 0 0 0 30 77 1 0 0 0 0 30 78 1 0 0 0 0 M END > 50986191 > 0.8 > 2 8 15 23 21 27 28 12 1 13 7 24 17 10 14 20 9 18 29 19 16 3 5 25 4 26 6 11 22 > 15 1 -0.68 12 0.14 13 0.14 21 0.28 26 0.14 27 -0.29 28 -0.28 29 0.14 3 0.14 30 0.14 5 -0.28 6 0.14 71 0.4 72 0.15 8 -0.28 > 6.2 > 9 1 1 acceptor 1 1 donor 1 24 hydrophobe 3 28 29 30 hydrophobe 4 14 23 26 27 hydrophobe 5 2 3 4 7 10 rings 6 2 3 5 8 9 12 rings 6 5 6 8 11 13 15 rings 6 6 11 18 19 21 22 rings > 30 > 6 > 2 > 0 > 0 > 0 > 1 > 1 > 0309FCCF00000002 > 99.5977 > 45.786 > 10076449 9 18341058462635212446 11135609 12 18262804080633609435 11456790 92 17703785887069218970 11796584 16 17530956970097848073 11963148 33 18113891654665378323 12120059 9 18189593021916391215 12166972 35 17603590741860781021 12422481 6 17917996062407052567 12516196 113 18260266343346007501 13533116 47 16343701002778860366 13685833 64 18411982459557188203 13782708 43 18265614290963558710 13947930 73 17823994526977201579 14251757 52 13614230521474679202 14294032 229 13614242547209073657 14341114 176 18060134323674856452 14849402 71 17203040915004486177 14856354 85 17240485793680748751 14955137 171 18411983585561858485 15131766 46 12245668411383300010 15196674 1 18059285462581629804 15510800 12 17896328077280559771 1813 80 18040713645330053957 18335252 98 18408606968304587650 18608769 82 18334858337645926947 20105231 36 18131075926760114238 21150785 3 15864075377082823855 21267235 1 18059575742483656726 21623969 137 18413673517500381083 21781051 124 18338249231775026670 22122407 14 14836121117431793187 22149856 69 18271536328940959345 2260408 40 17202785725717710503 23522609 53 16486696990522245537 23559900 14 18129645500380809944 25222932 49 18260258677109309875 2747138 104 18411140229508624400 2838139 119 12247676059438122707 3178227 256 18201722855462695546 3383291 50 18113903810060856899 350125 39 17989480819034186452 404807 78 17386018307246706882 4073 2 18411976992454652226 4093350 32 14045472115576456540 4340502 62 17967526857598599362 465052 167 18342740706292521350 5104073 3 18059006169099860744 57724786 102 13901319595766410370 59682541 35 18409726296732145880 6009941 240 18260828156177730101 8863177 126 18261961855460332939 999808 66 18408327683645322443 > 611.52 18.84 2.43 1.6 11.36 0.32 -0.32 -10.88 -6.14 0.49 -0.1 1.18 -0.27 2.41 > 1274.389 > 347.7 > 2 5 10 $$$$