5283899 -OEChem-03232312113D 70 73 0 1 0 0 0 0 0999 V2000 -0.4300 -2.0035 -1.0513 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2626 1.6791 -1.8874 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3965 2.7707 1.3799 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7978 -1.7777 -1.9555 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.5350 -0.8876 1.0751 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5281 1.1162 0.7187 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2070 -0.0443 0.1829 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2030 0.8806 -0.5457 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1394 1.0202 0.1922 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7811 -0.4005 0.3607 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1492 -0.3329 1.1440 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4207 0.1197 -0.7707 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5963 -1.4571 0.2573 C 0 0 2 0 0 0 0 0 0 0 0 0 4.1172 0.6684 0.4149 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7770 -1.4316 0.9573 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0994 2.0059 -0.5106 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0154 2.1458 -0.8197 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4429 1.6336 -1.0809 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4851 2.0560 0.1474 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8515 -1.7227 1.2473 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5673 0.4307 1.6161 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6958 0.0858 -0.8957 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7572 -0.4005 -0.2608 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9272 0.1106 2.6163 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3767 -2.2629 -0.0741 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3511 -1.2762 -0.7000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.8652 -0.1254 -1.2980 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6454 -1.8904 0.0792 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2342 -0.6801 -0.8993 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7601 -0.0300 0.3606 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0111 0.4427 -1.5328 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9374 1.4400 1.1822 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0007 -0.7757 -0.6465 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2024 -0.3823 -1.7243 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1936 -2.1669 0.8267 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9776 0.8237 1.0830 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2089 -2.4349 0.8666 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6303 -1.2436 2.0249 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6596 3.0096 -0.4746 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6290 2.6997 -1.6814 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0046 2.8242 0.0408 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1483 2.1799 -0.4444 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7321 1.8119 -2.1227 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1593 2.6362 -0.4953 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1912 -2.4666 1.7058 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7068 -1.6372 1.9332 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6892 0.5368 2.2585 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0753 1.4001 1.6216 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2284 -0.2816 2.1198 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9349 -0.0166 -1.6720 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4383 0.7785 -1.3130 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0313 0.1295 0.6586 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4318 -0.6732 3.1997 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8850 0.3119 3.1109 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3188 1.0107 2.7151 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8836 -3.2217 0.0898 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5524 -2.4830 -0.7627 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2357 -1.1707 -0.0614 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2955 -2.2955 -1.3765 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0549 0.7440 -2.0347 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9636 0.9528 -1.4696 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5841 -0.5717 -2.2604 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2239 -2.4773 -0.7396 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0936 -2.0549 1.0027 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6199 -2.3293 0.3070 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2964 2.8545 1.7384 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0205 -1.8860 -2.5297 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9555 -0.4520 -1.6935 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2248 -1.7678 -0.7971 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8763 -0.4737 1.8963 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 59 1 0 0 0 0 2 16 1 0 0 0 0 2 60 1 0 0 0 0 3 19 1 0 0 0 0 3 66 1 0 0 0 0 4 26 1 0 0 0 0 4 67 1 0 0 0 0 5 30 1 0 0 0 0 5 70 1 0 0 0 0 6 30 2 0 0 0 0 7 8 1 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 7 21 1 0 0 0 0 8 9 1 0 0 0 0 8 17 1 0 0 0 0 8 31 1 0 0 0 0 9 10 1 0 0 0 0 9 16 1 0 0 0 0 9 32 1 0 0 0 0 10 11 1 0 0 0 0 10 15 1 0 0 0 0 10 33 1 0 0 0 0 11 14 1 0 0 0 0 11 20 1 0 0 0 0 11 24 1 0 0 0 0 12 18 1 0 0 0 0 12 23 1 0 0 0 0 12 34 1 0 0 0 0 13 15 1 0 0 0 0 13 35 1 0 0 0 0 14 19 1 0 0 0 0 14 22 1 0 0 0 0 14 36 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 16 19 1 0 0 0 0 16 39 1 0 0 0 0 17 18 1 0 0 0 0 17 40 1 0 0 0 0 17 41 1 0 0 0 0 18 42 1 0 0 0 0 18 43 1 0 0 0 0 19 44 1 0 0 0 0 20 25 1 0 0 0 0 20 45 1 0 0 0 0 20 46 1 0 0 0 0 21 47 1 0 0 0 0 21 48 1 0 0 0 0 21 49 1 0 0 0 0 22 26 1 0 0 0 0 22 50 1 0 0 0 0 22 51 1 0 0 0 0 23 27 1 0 0 0 0 23 28 1 0 0 0 0 23 52 1 0 0 0 0 24 53 1 0 0 0 0 24 54 1 0 0 0 0 24 55 1 0 0 0 0 25 26 1 0 0 0 0 25 56 1 0 0 0 0 25 57 1 0 0 0 0 26 58 1 0 0 0 0 27 29 1 0 0 0 0 27 61 1 0 0 0 0 27 62 1 0 0 0 0 28 63 1 0 0 0 0 28 64 1 0 0 0 0 28 65 1 0 0 0 0 29 30 1 0 0 0 0 29 68 1 0 0 0 0 29 69 1 0 0 0 0 M END > 5283899 > 0.8 > 3 5 4 1 6 2 > 17 1 -0.68 13 0.28 16 0.28 19 0.28 2 -0.68 26 0.28 29 0.06 3 -0.68 30 0.66 4 -0.68 5 -0.65 59 0.4 6 -0.57 60 0.4 66 0.4 67 0.4 70 0.5 > 6.2 > 16 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 1 28 hydrophobe 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 6 acceptor 3 5 6 30 anion 5 7 8 12 17 18 rings 6 11 14 20 22 25 26 rings 6 7 8 9 10 13 15 rings 6 9 10 11 14 16 19 rings > 30 > 12 > 0 > 0 > 0 > 0 > 1 > 1 > 0050A03B00000003 > 114.1891 > 81.377 > 10366900 7 17749392529196880352 11578080 2 17558252491706066218 11796584 16 16988847228050602846 12011746 2 17822013094689543462 12166972 35 18342460339623614593 12236239 1 18131350826162336817 12403259 415 18187072949781344277 12422481 6 18342452621994164527 12616971 3 18201710769909846191 12633257 1 14045730531031944764 12778500 126 16988570056831517235 12788726 201 17895465930534466769 13224815 77 18186512220331081464 13533116 47 18202282528477441240 13782708 43 17703782665822602119 14341114 176 18260264144686501959 14955137 171 18260838146044696925 15131766 46 15265339708933013608 15142383 8 15554447366424791915 15183329 4 18410851058483139343 15840311 113 18343021112772519009 17349148 13 18060137639241727599 18608769 82 17967818296424696002 19319366 153 16732976514492495042 21150785 3 14129347303824222943 21267235 1 18261393325563334230 21279426 13 18334846187600139325 21781051 124 17677070034952011147 221357 26 18409165485434885404 22149856 69 18188503449623114897 22182313 1 17969756675342688460 23081809 10 17203322356232939133 23522609 53 18044120997716069189 23559900 14 18335418010612628148 23569914 152 17257335602785905503 3004659 81 18412262839312145558 350125 39 18409167671457460757 4093350 32 17775287179483108308 4340502 62 15647046079716558760 46194498 28 18413389830910646356 465052 167 18261110759802366271 5104073 3 18187911847257637865 59755656 215 18333449815947946983 > 582.17 14.8 2.39 1.62 20.7 0.48 -0.33 -4.32 0.79 -2.17 0.23 -1.26 -0.02 0.73 > 1223.316 > 325.8 > 2 5 10 $$$$