11306195 -OEChem-04182401033D 73 76 0 1 0 0 0 0 0999 V2000 5.8391 -0.2147 1.0162 S 0 0 1 0 0 0 0 0 0 0 0 0 5.3153 0.4106 2.2281 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.1356 0.3847 1.2699 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9582 3.9784 0.4511 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9234 -1.3332 1.0563 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1972 -1.9788 -0.2473 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1518 -1.6623 0.4430 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1617 -1.2891 0.7490 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9952 -0.1984 0.9149 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5182 0.0812 0.9700 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5453 -3.4801 -0.3038 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4074 -1.8864 -0.3874 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5958 -1.4481 0.3220 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2581 -1.3768 -1.6747 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0190 -3.7089 -0.6859 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0033 -2.8999 0.1744 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5124 -3.3487 -0.8275 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4492 -0.4400 0.0954 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6366 -1.4939 0.3977 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8196 -0.6394 -0.3056 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4828 -0.5327 0.0087 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6750 0.3702 -0.5329 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1181 0.1252 -0.9138 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2969 1.7767 -0.3947 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0971 0.9270 -0.0487 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.2438 2.5817 0.4757 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.7005 2.4013 0.0290 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6632 1.1009 0.1310 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2229 2.2828 -1.0237 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0978 0.8578 -1.1504 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8352 2.3097 0.7625 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7424 1.8841 -1.8410 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4797 3.3361 0.0721 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9333 3.1232 -1.2298 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2233 -2.2814 1.3517 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0918 -1.8069 1.7206 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4707 0.5147 0.2318 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4500 -0.0609 1.9026 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8107 0.5187 1.9303 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7889 0.7968 0.1855 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3607 -3.9460 0.6726 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0529 -4.0269 -1.0330 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3739 -1.2697 -1.2946 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3502 -1.9539 -2.3784 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2761 -1.3654 -2.0761 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1020 -0.3435 -1.7073 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2513 -4.7765 -0.5906 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1698 -3.4566 -1.7425 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0201 -3.3396 1.1811 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9949 -3.0803 -0.2377 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9052 -3.5463 -1.7134 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5411 -3.5880 -1.1257 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2441 -4.0461 -0.0270 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0817 0.5575 0.2922 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8208 -2.0449 1.3179 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2189 -1.6372 -0.4256 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3179 0.0337 -0.9006 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2492 0.4126 -1.9652 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3603 -0.9422 -0.8407 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1089 0.8448 -0.4613 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1258 2.2494 1.5150 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3560 2.9294 0.7333 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8495 2.8801 -0.9480 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5689 -2.2361 1.3847 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9497 3.3281 -0.9234 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6010 1.6918 -1.6890 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9573 -0.1021 -1.6373 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4977 2.5004 1.7754 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4049 -0.5467 1.1962 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5689 4.4151 1.0692 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0961 1.7183 -2.8544 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6298 4.3007 0.5482 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4356 3.9222 -1.7673 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 5 2 0 0 0 0 1 21 1 0 0 0 0 1 28 1 0 0 0 0 3 25 1 0 0 0 0 3 69 1 0 0 0 0 4 26 1 0 0 0 0 4 70 1 0 0 0 0 5 64 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 11 1 0 0 0 0 6 14 1 0 0 0 0 7 9 1 0 0 0 0 7 12 1 0 0 0 0 7 35 1 0 0 0 0 8 10 1 0 0 0 0 8 13 1 0 0 0 0 8 36 1 0 0 0 0 9 10 1 0 0 0 0 9 37 1 0 0 0 0 9 38 1 0 0 0 0 10 39 1 0 0 0 0 10 40 1 0 0 0 0 11 15 1 0 0 0 0 11 41 1 0 0 0 0 11 42 1 0 0 0 0 12 17 1 0 0 0 0 12 19 1 0 0 0 0 12 43 1 0 0 0 0 13 16 1 0 0 0 0 13 18 2 0 0 0 0 14 44 1 0 0 0 0 14 45 1 0 0 0 0 14 46 1 0 0 0 0 15 16 1 0 0 0 0 15 47 1 0 0 0 0 15 48 1 0 0 0 0 16 49 1 0 0 0 0 16 50 1 0 0 0 0 17 51 1 0 0 0 0 17 52 1 0 0 0 0 17 53 1 0 0 0 0 18 20 1 0 0 0 0 18 54 1 0 0 0 0 19 21 2 0 0 0 0 19 55 1 0 0 0 0 20 22 2 0 0 0 0 20 56 1 0 0 0 0 21 57 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 23 25 1 0 0 0 0 23 58 1 0 0 0 0 23 59 1 0 0 0 0 24 26 1 0 0 0 0 24 29 2 0 0 0 0 25 27 1 0 0 0 0 25 60 1 0 0 0 0 26 27 1 0 0 0 0 26 61 1 0 0 0 0 27 62 1 0 0 0 0 27 63 1 0 0 0 0 28 30 2 0 0 0 0 28 31 1 0 0 0 0 29 65 1 0 0 0 0 29 66 1 0 0 0 0 30 32 1 0 0 0 0 30 67 1 0 0 0 0 31 33 2 0 0 0 0 31 68 1 0 0 0 0 32 34 2 0 0 0 0 32 71 1 0 0 0 0 33 34 1 0 0 0 0 33 72 1 0 0 0 0 34 73 1 0 0 0 0 M END > 11306195 > 1 > 1 14 2 9 15 17 5 16 7 18 13 20 11 19 12 4 6 8 10 3 > 39 1 1.27 12 0.14 13 -0.28 16 0.14 18 -0.15 19 -0.29 2 -0.65 20 -0.15 21 -0.17 22 -0.14 23 0.14 24 -0.14 25 0.28 26 0.42 28 -0.01 29 -0.3 3 -0.68 30 -0.15 31 -0.15 32 -0.15 33 -0.15 34 -0.15 4 -0.68 5 -0.99 54 0.15 55 0.15 56 0.15 57 0.15 64 0.4 65 0.15 66 0.15 67 0.15 68 0.15 69 0.4 70 0.4 71 0.15 72 0.15 73 0.15 8 0.14 > 7 > 10 1 17 hydrophobe 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 5 6 7 8 9 10 rings 6 22 23 24 25 26 27 rings 6 28 30 31 32 33 34 rings 6 6 8 11 13 15 16 rings > 34 > 6 > 0 > 3 > 0 > 0 > 1 > 1 > 00AC84D300000001 > 89.7147 > 50.806 > 10 15 18113621187947361307 10209105 3 9727633896083483341 10369192 42 18413669098363811677 10906281 52 17988371377452656435 11374522 155 18335424552249740749 11408170 253 18343589512021834688 12061779 8 17170418436001155884 12120059 9 7853279866724257697 125118 31 18335420179987909040 12539765 74 18130793321700622119 12895837 130 18336828692452564527 13782708 43 9799690402771960018 14251757 52 18334293197860317920 14394314 77 18115589391493141364 14617042 71 18340210700832756217 14849402 71 18408604781813455909 14931854 50 17561088012056218418 15082195 135 18202004301065426680 15131766 46 18189895504173797556 15198563 99 14692576473132798507 15347591 1 18409731781327280962 15538507 32 18412825819421074272 15575132 122 18339365275127011350 1577012 14 18335135440662343682 15840311 113 18113337488188218870 16126227 98 18410293623046017405 16994733 274 18187642552881492472 17686467 74 18041281067419881619 18393751 57 18040994029416777775 18603816 31 12901553485936120873 18608769 82 18341891901614624947 19301679 30 11025781086719695946 19841028 212 10303817579893615812 19958102 18 13758071909595823636 20105231 36 11671770599784099693 2026 5 10663835061000476572 20691028 202 18336826507041996884 21033648 29 18261402113573454323 21298829 104 18408888446927763796 21424621 283 18335419037247403963 21585481 104 14476967778474033179 21792938 131 10591769740173484573 23569914 152 17199967557336245030 23569943 247 9439406839504025525 23576562 1 17701810210270411293 23729417 116 17766836509238545159 24204213 133 17753594764693835370 24771293 8 18334856134564607205 25025965 108 11242255203797899385 255183 313 14129059244050666899 3418910 222 18412268337736084657 3918712 181 18413385445570481152 406291 66 10447936061813956612 4073 2 18334297561410499619 4169191 19 18409445878127674005 4173938 188 17022908982732117385 4258327 124 18409733988332608122 504579 68 16702304546586849666 5265222 85 18342174517923793711 54583773 228 18337668733065307831 5470011 282 12895063042225695266 5718773 13 9295290538619558958 5776283 40 18343017822442293129 59682541 52 16773804671677399926 6081469 158 11167941355879589787 6201320 82 18340785796447574144 6703917 75 18342460340256454611 > 680.96 27.43 4.56 1.32 8 0.23 -0.04 32.19 -1.44 -0.16 -0.83 1.75 0.22 -1.66 > 1429.236 > 386.1 > 2 5 10 $$$$