5284211 -OEChem-12252223593D 79 82 0 1 0 0 0 0 0999 V2000 0.2256 0.4452 1.7955 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0703 1.1975 -2.2967 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0917 3.6530 0.7661 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9289 1.7189 -0.6321 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3463 -1.4255 0.1964 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3376 -0.6581 -0.9593 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8623 -0.8474 -0.9901 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4638 -0.3429 0.3649 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.0325 -0.5096 0.4043 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8237 -1.0798 -0.1275 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1958 -0.8941 1.5387 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7367 -0.9632 1.5954 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6626 0.2357 -0.8193 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4711 -1.0638 -2.1908 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5120 -0.1535 -2.2031 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9081 -1.2271 -1.6643 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0416 -0.2071 -2.1596 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6631 0.0564 1.7112 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1153 -2.9607 0.1404 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8847 -1.8889 0.6045 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.6287 1.7715 -0.6699 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4399 -2.0068 0.3543 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5853 1.5720 1.8334 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2509 2.2438 0.6404 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3207 -1.5253 0.1709 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7056 -1.7731 2.1205 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7049 -0.0509 0.3500 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1284 0.2069 -0.1574 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6006 1.6739 -0.0931 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6647 2.2069 1.3398 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7462 2.5962 -0.9634 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1431 0.4153 -0.8084 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0749 -1.9157 -1.0969 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2477 0.7306 0.4323 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9736 -0.0162 0.1004 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1594 -1.4915 2.3795 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0636 -0.4410 2.5014 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0335 -2.0101 1.7101 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7278 -0.0361 -0.8659 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4223 -0.3055 -2.9790 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1103 -2.0067 -2.6167 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1819 -0.6454 -3.1251 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2988 -2.2048 -1.9680 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5670 -0.4631 -2.0915 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3597 -1.2350 -2.3725 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4510 0.4147 -2.9658 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2173 -0.4057 2.5984 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7256 -0.2241 1.7447 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5750 -3.4675 0.9946 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9446 -3.2276 0.1656 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5308 -3.4158 -0.7639 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7731 -2.9518 0.3527 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6159 2.1749 -0.7215 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1644 2.2387 -1.5065 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5304 -2.1105 0.2992 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0304 -2.5357 -0.5092 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1180 -2.5424 1.2531 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0806 1.8931 2.7583 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5450 1.9048 1.9308 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3260 2.0286 0.6343 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1264 0.7053 2.6636 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0290 -2.1479 0.7335 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4581 -1.8028 -0.8817 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8411 1.5361 -1.4183 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5125 -0.7460 2.4422 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6205 -2.0955 2.6326 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9271 -2.4402 2.4934 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6278 0.2219 1.4073 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0118 0.5831 -0.2079 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5127 3.9232 1.6000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8335 -0.4179 0.4077 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2121 -0.1414 -1.1961 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1154 3.2059 1.3668 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6742 2.2702 1.8002 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2987 1.5659 1.9629 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7257 2.6974 -0.5821 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1841 3.5999 -1.0187 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6982 2.2247 -1.9934 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2456 2.6371 -0.5846 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 61 1 0 0 0 0 2 15 1 0 0 0 0 2 64 1 0 0 0 0 3 24 1 0 0 0 0 3 70 1 0 0 0 0 4 29 1 0 0 0 0 4 79 1 0 0 0 0 5 6 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 5 19 1 0 0 0 0 6 7 1 0 0 0 0 6 14 1 0 0 0 0 6 32 1 0 0 0 0 7 8 1 0 0 0 0 7 15 1 0 0 0 0 7 33 1 0 0 0 0 8 9 1 0 0 0 0 8 12 1 0 0 0 0 8 34 1 0 0 0 0 9 13 1 0 0 0 0 9 18 1 0 0 0 0 9 22 1 0 0 0 0 10 16 1 0 0 0 0 10 20 1 0 0 0 0 10 35 1 0 0 0 0 11 12 1 0 0 0 0 11 36 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 17 1 0 0 0 0 13 21 1 0 0 0 0 13 39 1 0 0 0 0 14 16 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 15 17 1 0 0 0 0 15 42 1 0 0 0 0 16 43 1 0 0 0 0 16 44 1 0 0 0 0 17 45 1 0 0 0 0 17 46 1 0 0 0 0 18 23 1 0 0 0 0 18 47 1 0 0 0 0 18 48 1 0 0 0 0 19 49 1 0 0 0 0 19 50 1 0 0 0 0 19 51 1 0 0 0 0 20 25 1 0 0 0 0 20 26 1 0 0 0 0 20 52 1 0 0 0 0 21 24 1 0 0 0 0 21 53 1 0 0 0 0 21 54 1 0 0 0 0 22 55 1 0 0 0 0 22 56 1 0 0 0 0 22 57 1 0 0 0 0 23 24 1 0 0 0 0 23 58 1 0 0 0 0 23 59 1 0 0 0 0 24 60 1 0 0 0 0 25 27 1 0 0 0 0 25 62 1 0 0 0 0 25 63 1 0 0 0 0 26 65 1 0 0 0 0 26 66 1 0 0 0 0 26 67 1 0 0 0 0 27 28 1 0 0 0 0 27 68 1 0 0 0 0 27 69 1 0 0 0 0 28 29 1 0 0 0 0 28 71 1 0 0 0 0 28 72 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 30 73 1 0 0 0 0 30 74 1 0 0 0 0 30 75 1 0 0 0 0 31 76 1 0 0 0 0 31 77 1 0 0 0 0 31 78 1 0 0 0 0 M END > 5284211 > 1 > 1 3 11 9 7 4 8 10 5 6 2 > 12 1 -0.68 11 0.28 15 0.28 2 -0.68 24 0.28 29 0.28 3 -0.68 4 -0.68 61 0.4 64 0.4 70 0.4 79 0.4 > 7.2 > 15 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 1 26 hydrophobe 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 3 29 30 31 hydrophobe 4 20 25 27 28 hydrophobe 5 5 6 10 14 16 rings 6 5 6 7 8 11 12 rings 6 7 8 9 13 15 17 rings 6 9 13 18 21 23 24 rings > 31 > 11 > 0 > 0 > 0 > 0 > 1 > 1 > 0050A17300000001 > 113.6054 > 76.247 > 10 15 16660362606488744164 10319926 262 15213570153712514354 10369192 42 18201164337804734734 10554248 39 17488456365347705302 10670039 82 16702026365865931584 11135609 201 18413111666968644297 12035758 1 16298395647040264688 13140716 1 15937849322126247075 13690498 29 16127514051093012791 13782708 43 9943805582431844064 14211702 104 11386370318357683400 14251764 30 8934998153330035486 14840074 17 18202002153197130652 14856354 85 17845654884179129655 14930077 153 16629677500384838344 15183329 4 15913332403375817830 15575132 122 17846500335505899712 15840311 113 18262806146797988373 17349148 13 12180426590650673939 17913733 40 17821443547982990346 19958102 18 14476967779128368260 21033648 29 16878219762679601637 21298829 104 18341611556008766552 21682296 61 10375877385354157424 21756936 100 18271804670303141806 22122407 14 18337399330898846328 22393880 68 15410598290285976007 23559900 14 16082206273927577746 23569914 152 12172842051752004328 23569914 2 17833784457867251512 2748736 6 18410005572780845136 2838139 119 18272650186434606800 3882209 13 16231418015745591602 392239 28 16370730343720303588 4058900 60 17917437484140248374 4173938 77 18127975411323310896 4258327 124 18059852836504567925 474113 269 12973885953158842065 5104073 3 16371276711142456168 56638632 10 18188490297684707364 57724786 102 18337389336430502042 6608658 132 17346609534316765040 > 614.49 16.47 2.91 2.17 24 1.52 -0.42 15.17 1.5 0.44 0.6 -1.47 -0.05 -1.04 > 1273.728 > 348.9 > 2 5 10 $$$$