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-0.6111 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5179 -0.1791 -1.8074 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7406 -1.2476 1.0925 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7046 -1.3415 -0.4137 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2208 2.1520 1.3567 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7357 -1.0655 1.0757 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9969 1.0984 -0.6472 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3640 1.4367 0.7094 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2234 0.8674 2.1252 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6800 -1.1134 0.7755 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9649 -3.2453 -1.9097 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7644 -3.4612 0.5641 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6078 -0.3049 -0.5273 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8640 -1.3707 0.2000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7011 2.0118 0.3667 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3513 1.6156 -2.0662 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4544 -2.6602 0.3396 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6561 3.3579 1.1820 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7706 0.5079 1.3729 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4847 -0.9232 1.1462 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9651 2.5519 -0.2081 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3461 2.3904 -1.8372 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7718 2.2325 -1.7713 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0689 0.7674 -2.3929 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7643 3.1186 -0.9869 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2173 1.7155 -1.9136 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0230 -1.6441 -1.7470 H 1 0 0 0 0 0 0 0 0 0 0 0 -2.4930 -2.6667 -0.4355 H 1 0 0 0 0 0 0 0 0 0 0 0 3.1147 0.4272 -1.3661 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1052 -0.2048 -2.1229 H 1 0 0 0 0 0 0 0 0 0 0 0 -6.0870 0.6850 -0.9950 H 1 0 0 0 0 0 0 0 0 0 0 0 3.1375 2.9583 -1.4403 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8628 2.9893 0.2801 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2206 -0.9584 -1.6016 H 1 0 0 0 0 0 0 0 0 0 0 0 -0.1291 0.4299 -2.6285 H 1 0 0 0 0 0 0 0 0 0 0 0 -1.3851 -0.6779 -2.2303 H 1 0 0 0 0 0 0 0 0 0 0 0 -6.6733 -1.6393 -0.8339 H 1 0 0 0 0 0 0 0 0 0 0 0 -5.8837 -1.1653 0.6552 H 1 0 0 0 0 0 0 0 0 0 0 0 -0.4751 2.9625 1.1271 H 1 0 0 0 0 0 0 0 0 0 0 0 1.1255 2.6450 1.7218 H 1 0 0 0 0 0 0 0 0 0 0 0 -0.1821 1.5937 2.2076 H 1 0 0 0 0 0 0 0 0 0 0 0 1.2663 -1.9060 1.5036 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1527 1.9564 2.1103 H 1 0 0 0 0 0 0 0 0 0 0 0 4.2249 0.6227 2.4957 H 1 0 0 0 0 0 0 0 0 0 0 0 2.5319 0.5095 2.8991 H 1 0 0 0 0 0 0 0 0 0 0 0 3.2646 -1.9132 1.3847 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9549 -3.7137 -1.8703 H 1 0 0 0 0 0 0 0 0 0 0 0 -4.9463 -2.5845 -2.7832 H 1 0 0 0 0 0 0 0 0 0 0 0 -4.2279 -4.0391 -2.0763 H 1 0 0 0 0 0 0 0 0 0 0 0 -4.5322 -2.9784 1.5193 H 1 0 0 0 0 0 0 0 0 0 0 0 -5.7754 -3.8776 0.6402 H 1 0 0 0 0 0 0 0 0 0 0 0 -4.0685 -4.2985 0.4395 H 1 0 0 0 0 0 0 0 0 0 0 0 5.7234 1.5854 1.3710 H 1 0 0 0 0 0 0 0 0 0 0 0 6.7521 2.1622 0.0893 H 1 0 0 0 0 0 0 0 0 0 0 0 5.2369 3.0012 0.4174 H 1 0 0 0 0 0 0 0 0 0 0 0 6.4284 1.5541 -2.2632 H 1 0 0 0 0 0 0 0 0 0 0 0 4.8520 1.0212 -2.8399 H 1 0 0 0 0 0 0 0 0 0 0 0 5.0740 2.6646 -2.2052 H 1 0 0 0 0 0 0 0 0 0 0 0 -6.2930 4.0796 0.6637 H 1 0 0 0 0 0 0 0 0 0 0 0 -4.8155 3.8923 1.6347 H 1 0 0 0 0 0 0 0 0 0 0 0 -6.2505 2.8509 1.9480 H 1 0 0 0 0 0 0 0 0 0 0 0 1 22 2 0 0 0 0 2 27 1 0 0 0 0 2 37 1 0 0 0 0 3 27 2 0 0 0 0 4 32 2 0 0 0 0 5 36 3 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 21 1 0 0 0 0 7 12 1 0 0 0 0 7 15 1 0 0 0 0 7 24 1 0 0 0 0 8 9 1 0 0 0 0 8 22 1 0 0 0 0 8 38 1 0 0 0 0 9 10 1 0 0 0 0 9 16 1 0 0 0 0 9 39 1 0 0 0 0 10 13 1 0 0 0 0 10 18 1 0 0 0 0 10 27 1 0 0 0 0 11 13 1 0 0 0 0 11 40 1 0 0 0 0 11 41 1 0 0 0 0 12 14 1 0 0 0 0 12 25 2 0 0 0 0 13 42 1 0 0 0 0 13 43 1 0 0 0 0 14 17 1 0 0 0 0 14 28 1 0 0 0 0 14 29 1 0 0 0 0 15 20 1 0 0 0 0 15 44 1 0 0 0 0 15 45 1 0 0 0 0 16 19 1 0 0 0 0 16 46 1 0 0 0 0 16 47 1 0 0 0 0 17 20 1 0 0 0 0 17 26 1 0 0 0 0 17 48 1 0 0 0 0 18 23 1 0 0 0 0 18 49 1 0 0 0 0 18 50 1 0 0 0 0 19 23 1 0 0 0 0 19 30 1 0 0 0 0 19 31 1 0 0 0 0 20 51 1 0 0 0 0 20 52 1 0 0 0 0 21 53 1 0 0 0 0 21 54 1 0 0 0 0 21 55 1 0 0 0 0 22 25 1 0 0 0 0 23 56 1 0 0 0 0 23 57 1 0 0 0 0 24 58 1 0 0 0 0 24 59 1 0 0 0 0 24 60 1 0 0 0 0 25 61 1 0 0 0 0 26 32 1 0 0 0 0 26 34 1 0 0 0 0 26 35 1 0 0 0 0 28 62 1 0 0 0 0 28 63 1 0 0 0 0 28 64 1 0 0 0 0 29 33 2 0 0 0 0 29 65 1 0 0 0 0 30 66 1 0 0 0 0 30 67 1 0 0 0 0 30 68 1 0 0 0 0 31 69 1 0 0 0 0 31 70 1 0 0 0 0 31 71 1 0 0 0 0 32 33 1 0 0 0 0 33 36 1 0 0 0 0 34 72 1 0 0 0 0 34 73 1 0 0 0 0 34 74 1 0 0 0 0 35 75 1 0 0 0 0 35 76 1 0 0 0 0 35 77 1 0 0 0 0 37 78 1 0 0 0 0 37 79 1 0 0 0 0 37 80 1 0 0 0 0 M ISO 8 46 2 47 2 49 2 50 2 53 2 54 2 55 2 56 2 M ISO 8 57 2 58 2 59 2 60 2 62 2 63 2 64 2 66 2 M ISO 8 67 2 68 2 69 2 70 2 71 2 72 2 73 2 74 2 M ISO 6 75 2 76 2 77 2 78 2 79 2 80 2 M END > 54674890 > 0.8 > 1 2 3 > 21 1 -0.57 10 0.06 12 -0.28 14 0.28 2 -0.43 22 0.49 25 -0.14 26 0.06 27 0.66 29 -0.29 3 -0.57 32 0.49 33 0.08 36 0.49 37 0.28 4 -0.57 5 -0.56 61 0.15 65 0.15 7 0.14 8 0.06 > 3.8 > 11 1 1 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 3 19 30 31 hydrophobe 3 26 34 35 hydrophobe 6 14 17 26 29 32 33 rings 6 6 7 8 12 22 25 rings 6 6 8 9 10 11 13 rings 6 7 12 14 15 17 20 rings 6 9 10 16 18 19 23 rings > 37 > 7 > 0 > 0 > 0 > 30 > 1 > 2 > 034245CA00000001 > 155.8567 > 55.89 > 10595046 47 18339642351313457964 10622 236 18269254885353284847 11545043 162 17703792543566699073 117089 54 18411704274869571686 11796584 16 18131638855121965524 12107183 9 18195810669807924329 12107698 1 18200874105975237269 12236239 1 18342459227126896796 12633046 712 18272073998695738085 13583140 156 17060621105328638901 1361 2 18335979869961594798 13782708 43 17417808491161344391 14068700 675 18264481781766757514 14118638 360 18339358673161098606 14347332 77 18270959163226004143 14790565 3 18113907021973583500 14840074 17 17167864162356006495 14856354 85 18272655645227108173 15082195 135 17461167822935172044 15183329 4 18187082862739631150 15361156 5 18114755862440585254 15439362 3 17841162052377258205 15799311 1 18339654368531939838 15840311 113 17896048667534375613 17349148 13 13973972029615547184 17844677 252 18059575844624258401 18393751 57 16045870004752992785 19958102 18 18262226815475660598 21033648 29 16845279553900069785 21236236 1 18409450310528434243 21781055 127 17559677236260154281 21814621 53 17561361764534063682 22393880 68 17895459354590928845 22950370 63 18410009935960916716 23522609 53 18191050974176898428 23559900 14 18335412499879508365 23569914 152 17832106517191849663 23569943 247 18045777888656229202 24771293 8 18261954159053661412 24771750 20 16811532445356678996 3004659 81 18260263041375961002 3459 83 18337391535100232394 350125 39 18408884071004461209 3610482 184 18262819422420633229 4073 2 18261115226916241210 497634 4 18408600388235336157 5104073 3 18202560678991060392 57527295 17 18339931514651107880 59755656 520 18340202987044839389 6086070 43 17703788111039455609 > 732.98 16.08 3.75 1.66 6.52 1.69 0.05 4.3 2.47 -2.36 -0.32 -0.15 -0.24 -2.38 > 1576.701 > 397 > 2 5 10 $$$$