70268900 -OEChem-04182421063D 67 70 0 1 0 0 0 0 0999 V2000 1.1220 -2.7330 1.1968 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1677 -2.4337 1.2591 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6647 1.2411 0.0406 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6884 3.6827 0.9371 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5589 -1.3590 -1.4174 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9568 -3.8525 -2.7768 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9381 1.6175 -0.5469 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1999 0.1265 -0.9851 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7243 2.1999 -0.3305 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7608 2.3064 -0.0567 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0104 -2.6010 -0.8473 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8638 -1.3861 -2.8577 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8159 -3.8182 -1.3216 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6462 -2.6437 -3.2262 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1257 -0.1066 -0.9506 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1166 -2.5755 0.6491 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0640 0.8108 -0.4863 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9077 0.5259 -0.4057 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3799 2.9295 -0.0549 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5675 1.3351 -0.5300 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2745 0.9506 -0.9421 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7648 3.2683 -0.6053 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1670 -2.7282 2.6272 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5571 2.0407 -0.0360 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4440 0.5441 -0.4600 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4659 2.9846 0.4362 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3021 -3.8766 3.1447 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6237 -2.9231 3.0423 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6416 -1.3828 3.1258 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3295 1.5053 0.0169 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8396 2.7269 0.4655 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0818 -0.0367 -0.4379 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9769 3.6606 2.3336 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0372 -2.7085 -1.1578 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4557 -0.5099 -3.1504 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0744 -1.3514 -3.4272 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3100 -4.7351 -0.9952 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8136 -3.8408 -0.8622 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6543 -2.6032 -2.7944 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7662 -2.6857 -4.3143 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5046 -4.6705 -3.0422 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5965 -0.3657 -0.9625 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9834 0.2428 0.6519 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3960 2.9239 1.0425 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7023 3.7294 -0.3779 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0056 0.1636 -0.7272 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2346 1.0624 -2.0331 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7087 3.4503 -1.6860 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1194 4.1956 -0.1422 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6324 2.4558 -0.7172 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7827 -0.4235 -0.8119 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1003 3.9471 0.7908 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5256 -4.0786 4.1991 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4918 -4.7964 2.5793 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7737 -3.6887 3.1028 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7406 -2.9289 4.1308 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0175 -3.8661 2.6460 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2543 -2.1269 2.6299 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8967 -1.2396 4.1825 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4434 -1.2675 3.0642 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0843 -0.5557 2.5582 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1726 -0.0732 -0.3481 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6855 -0.8488 0.1813 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8466 -0.1673 -1.4998 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6711 4.4763 2.5531 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0628 3.8124 2.9163 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4490 2.7139 2.6149 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 23 1 0 0 0 0 2 16 2 0 0 0 0 3 30 1 0 0 0 0 3 32 1 0 0 0 0 4 31 1 0 0 0 0 4 33 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 5 15 1 0 0 0 0 6 13 1 0 0 0 0 6 14 1 0 0 0 0 6 41 1 0 0 0 0 7 18 1 0 0 0 0 7 19 1 0 0 0 0 7 20 1 0 0 0 0 8 15 2 0 0 0 0 8 20 1 0 0 0 0 9 21 1 0 0 0 0 9 22 1 0 0 0 0 9 50 1 0 0 0 0 10 20 2 0 0 0 0 10 24 1 0 0 0 0 11 13 1 0 0 0 0 11 16 1 0 0 0 0 11 34 1 0 0 0 0 12 14 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 17 1 0 0 0 0 17 24 1 0 0 0 0 17 25 2 0 0 0 0 18 21 1 0 0 0 0 18 42 1 0 0 0 0 18 43 1 0 0 0 0 19 22 1 0 0 0 0 19 44 1 0 0 0 0 19 45 1 0 0 0 0 21 46 1 0 0 0 0 21 47 1 0 0 0 0 22 48 1 0 0 0 0 22 49 1 0 0 0 0 23 27 1 0 0 0 0 23 28 1 0 0 0 0 23 29 1 0 0 0 0 24 26 2 0 0 0 0 25 30 1 0 0 0 0 25 51 1 0 0 0 0 26 31 1 0 0 0 0 26 52 1 0 0 0 0 27 53 1 0 0 0 0 27 54 1 0 0 0 0 27 55 1 0 0 0 0 28 56 1 0 0 0 0 28 57 1 0 0 0 0 28 58 1 0 0 0 0 29 59 1 0 0 0 0 29 60 1 0 0 0 0 29 61 1 0 0 0 0 30 31 2 0 0 0 0 32 62 1 0 0 0 0 32 63 1 0 0 0 0 32 64 1 0 0 0 0 33 65 1 0 0 0 0 33 66 1 0 0 0 0 33 67 1 0 0 0 0 M END > 70268900 > 1 > 1 24 36 73 61 17 29 48 23 50 11 72 34 60 16 57 14 53 52 32 25 33 28 39 67 41 31 69 64 70 44 71 21 45 59 65 42 12 26 62 66 38 47 63 46 6 43 30 37 74 35 68 40 51 27 55 18 54 58 56 20 49 22 19 3 75 10 7 15 5 8 13 2 9 4 > 33 1 -0.43 10 -0.62 11 0.43 12 0.37 13 0.27 14 0.27 15 0.41 16 0.66 18 0.37 19 0.37 2 -0.57 20 0.72 21 0.27 22 0.27 23 0.28 24 0.31 25 -0.15 26 -0.15 3 -0.36 30 0.08 31 0.08 32 0.28 33 0.28 4 -0.36 41 0.36 5 -0.84 50 0.36 51 0.15 52 0.15 6 -0.9 7 -0.84 8 -0.62 9 -0.9 > 9.4 > 13 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 6 cation 1 6 donor 1 9 cation 1 9 donor 4 23 27 28 29 hydrophobe 4 7 8 10 20 cation 6 17 24 25 26 30 31 rings 6 5 6 11 12 13 14 rings 6 7 9 18 19 21 22 rings 6 8 10 15 17 20 24 rings > 33 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 043037E400000001 > 129.1202 > 66.007 > 11763715 3 17480248691383093087 12788726 201 18049717713790570840 14028597 1 18047723139315301675 14400156 260 18055891394983148823 14790565 3 18201731612732921764 14844126 61 18056476390666213436 15361156 5 18051429641164699124 15420108 30 18127118684946907740 15475509 35 16884175714558295497 15664445 248 17404033521646265605 17974551 9 16385388225683958731 17980427 23 17763717929130987373 19319366 153 18260540168938237784 20101258 96 17622737826505229196 20642791 239 17031851198135481502 21421861 104 17831312596660701481 21796203 349 17181406615025628049 23559900 14 17196007043232796757 3383291 50 18273220777161338902 3411729 13 18050019800315984617 394222 165 18267870488470230025 484985 159 17534057747301518002 59755656 520 17895187874567644156 9841814 1 17398129157428094929 > 625.76 7.95 6.24 3.14 4.75 1.94 -1.04 -10.85 0.25 -0.45 -2.15 -0.42 4.76 -4.7 > 1331.124 > 347.4 > 2 5 10 $$$$