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-0.6111 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5178 -0.1791 -1.8074 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7406 -1.2476 1.0926 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7046 -1.3414 -0.4137 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2208 2.1519 1.3567 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7357 -1.0654 1.0757 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9968 1.0984 -0.6472 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3639 1.4367 0.7095 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2234 0.8673 2.1252 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6800 -1.1135 0.7755 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7644 -3.4612 0.5642 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9649 -3.2452 -1.9097 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6078 -0.3048 -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 5.3512 1.6156 -2.0662 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 5.4544 -2.6601 0.3396 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6562 3.3579 1.1820 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7706 0.5078 1.3729 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4848 -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 2.2323 -1.7713 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0689 0.7673 -2.3929 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7643 3.1187 -0.9869 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2173 1.7156 -1.9136 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0229 -1.6442 -1.7470 H 1 0 0 0 0 0 0 0 0 0 0 0 -2.4931 -2.6668 -0.4354 H 1 0 0 0 0 0 0 0 0 0 0 0 3.1147 0.4273 -1.3661 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1052 -0.2048 -2.1228 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0870 0.6850 -0.9950 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1376 2.9583 -1.4402 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8628 2.9892 0.2801 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2208 -0.9583 -1.6016 H 1 0 0 0 0 0 0 0 0 0 0 0 -0.1291 0.4300 -2.6285 H 1 0 0 0 0 0 0 0 0 0 0 0 -1.3850 -0.6780 -2.2303 H 1 0 0 0 0 0 0 0 0 0 0 0 -6.6733 -1.6392 -0.8340 H 1 0 0 0 0 0 0 0 0 0 0 0 -5.8838 -1.1653 0.6552 H 1 0 0 0 0 0 0 0 0 0 0 0 -0.4751 2.9624 1.1270 H 1 0 0 0 0 0 0 0 0 0 0 0 1.1255 2.6449 1.7218 H 1 0 0 0 0 0 0 0 0 0 0 0 -0.1822 1.5936 2.2076 H 1 0 0 0 0 0 0 0 0 0 0 0 1.2664 -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 2.4956 H 1 0 0 0 0 0 0 0 0 0 0 0 2.5320 0.5094 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 -4.5321 -2.9784 1.5193 H 1 0 0 0 0 0 0 0 0 0 0 0 -5.7753 -3.8776 0.6402 H 1 0 0 0 0 0 0 0 0 0 0 0 -4.0684 -4.2985 0.4395 H 1 0 0 0 0 0 0 0 0 0 0 0 -5.9549 -3.7136 -1.8703 H 1 0 0 0 0 0 0 0 0 0 0 0 -4.9463 -2.5845 -2.7833 H 1 0 0 0 0 0 0 0 0 0 0 0 -4.2279 -4.0390 -2.0763 H 1 0 0 0 0 0 0 0 0 0 0 0 6.4283 1.5541 -2.2632 H 1 0 0 0 0 0 0 0 0 0 0 0 4.8519 1.0212 -2.8399 H 1 0 0 0 0 0 0 0 0 0 0 0 5.0740 2.6646 -2.2053 H 1 0 0 0 0 0 0 0 0 0 0 0 5.7234 1.5855 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 -6.2931 4.0796 0.6638 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8156 3.8923 1.6348 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2505 2.8508 1.9480 H 0 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 53 2 54 2 55 2 56 2 57 2 58 2 M ISO 8 59 2 60 2 62 2 63 2 64 2 66 2 67 2 68 2 M ISO 8 69 2 70 2 71 2 72 2 73 2 74 2 75 2 76 2 M ISO 1 77 2 M END > 54674424 > 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 > 25 > 1 > 2 > 034243F800000001 > 155.8545 > 55.89 > 10595046 47 18339642351313457964 10622 236 18269254885353284847 11545043 162 17704074018543409729 117089 54 18411704274869571678 11796584 16 18131638855121965524 12107183 9 18195810669807924329 12107698 1 18201155580951947925 12236239 1 18342459227137433300 12633046 712 18272073998695738085 13583140 156 17060621105328638901 1361 2 18335979869961594798 13782708 43 17417808491161344391 14068700 675 18264200306779490858 14118638 360 18339358673161098606 14347332 77 18270959163226004143 14790565 3 18113907021973596492 14840074 17 17167864162356006495 14856354 85 18272375269762025293 15082195 135 17461167827224864588 15183329 4 18187082862744905902 15361156 5 18114755862440585254 15439362 3 17841443527359243605 15799311 1 18339654368531939838 15840311 113 17896048667534375613 17349148 13 13973691658450699848 17844677 252 18059575844624258401 18393751 57 15973812410730882609 19958102 18 18262226815475660598 21033648 29 16845279553900069785 21236236 1 18409450310528434243 21781055 127 17559677236260154281 21814621 53 17561361764534063682 21987440 362 17397549710479306485 22393880 68 17895459354590928845 22950370 63 18410009935960916716 23522609 53 18191050974176904916 23559900 14 18335412499884789613 23569914 152 17832106517197124415 23569943 247 18045777888656229202 24771293 8 18262235634035633796 24771750 20 16811532445356678996 3004659 81 18260263041375954506 3459 83 18337391535100232394 350125 39 18408884071004461209 3610482 184 18262819422420633229 4073 2 18261115226916241210 497634 4 18408601487746963933 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 > 1576.704 > 397.2 > 2 5 10 $$$$