44257481 -OEChem-03242310193D 47 51 0 1 0 0 0 0 0999 V2000 1.8891 0.1431 1.6430 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6787 -1.9370 -1.4506 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1284 -2.7505 1.1855 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7288 -0.1163 -0.9601 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1641 2.8096 -0.6698 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3205 1.5640 1.0193 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3178 -1.8944 0.3848 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3190 -1.1500 1.2937 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1491 -0.7493 -0.0728 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6163 -2.7053 -0.6958 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0332 -0.9338 0.6514 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8652 0.3628 0.7054 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2737 -1.3229 -0.6750 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0539 -0.3058 1.3939 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1129 -0.6858 -1.0647 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2966 -0.0581 0.7846 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4960 -1.0659 -1.3090 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4737 -0.4405 -0.5393 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5237 1.5657 0.5365 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3571 0.4722 0.0909 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5240 0.5335 1.1839 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7849 0.5236 -1.2613 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4930 1.6420 -0.4644 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7411 0.9085 -0.1422 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8616 1.9539 -1.2881 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7049 -0.2730 -0.4516 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8230 3.9097 0.1716 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1687 -1.7017 2.2313 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3476 -3.1177 -1.4011 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1017 -3.5759 -0.2659 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8809 -0.0054 2.4240 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3527 -1.5508 -1.6735 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5544 -3.4368 1.5665 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6800 -1.3486 -2.3393 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2474 2.3856 1.1877 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7647 0.9523 2.1511 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5447 0.5924 -2.0359 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8968 2.2918 -1.4117 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5119 1.5449 -2.2420 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2635 2.8434 -1.0576 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7349 0.0771 -0.5838 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7165 -0.9843 0.3827 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4001 -0.8114 -1.3553 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2309 1.8252 0.7986 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4510 4.7545 -0.1299 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0527 3.6996 1.2218 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7819 4.2183 0.0285 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 12 1 0 0 0 0 2 10 1 0 0 0 0 2 13 1 0 0 0 0 3 7 1 0 0 0 0 3 33 1 0 0 0 0 4 18 1 0 0 0 0 4 20 1 0 0 0 0 5 23 1 0 0 0 0 5 27 1 0 0 0 0 6 24 1 0 0 0 0 6 44 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 8 11 1 0 0 0 0 8 28 1 0 0 0 0 9 12 2 0 0 0 0 9 15 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 13 2 0 0 0 0 11 14 1 0 0 0 0 12 19 1 0 0 0 0 13 17 1 0 0 0 0 14 16 2 0 0 0 0 14 31 1 0 0 0 0 15 22 2 0 0 0 0 15 32 1 0 0 0 0 16 18 1 0 0 0 0 16 21 1 0 0 0 0 17 18 2 0 0 0 0 17 34 1 0 0 0 0 19 23 2 0 0 0 0 19 35 1 0 0 0 0 20 21 2 0 0 0 0 20 24 1 0 0 0 0 21 36 1 0 0 0 0 22 23 1 0 0 0 0 22 37 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 25 38 1 0 0 0 0 25 39 1 0 0 0 0 25 40 1 0 0 0 0 26 41 1 0 0 0 0 26 42 1 0 0 0 0 26 43 1 0 0 0 0 27 45 1 0 0 0 0 27 46 1 0 0 0 0 27 47 1 0 0 0 0 M END > 44257481 > 0.6 > 1 21 5 17 6 15 2 16 20 3 4 22 8 18 7 24 13 14 19 9 10 23 11 12 > 32 1 -0.36 10 0.28 11 -0.14 12 0.08 13 0.08 14 -0.15 15 -0.15 17 -0.15 18 0.14 19 -0.15 2 -0.36 20 -0.04 21 -0.15 22 -0.15 23 0.08 24 0.46 27 0.28 3 -0.68 31 0.15 32 0.15 33 0.4 34 0.15 35 0.15 36 0.15 37 0.15 4 -0.28 44 0.4 5 -0.36 6 -0.68 7 0.42 8 0.42 9 -0.14 > 2.6 > 14 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 6 donor 3 24 25 26 hydrophobe 5 1 7 8 9 12 rings 5 4 16 18 20 21 rings 6 11 13 14 16 17 18 rings 6 2 7 8 10 11 13 rings 6 9 12 15 19 22 23 rings > 27 > 0 > 2 > 0 > 0 > 0 > 1 > 1 > 02A350C900000001 > 88.2054 > 71.546 > 10165383 225 17676499337120258982 10319926 262 14563069404732684912 10498660 4 18272370914269515440 10554248 39 17986098614435940573 10670039 82 17489033660328689321 10673678 19 18341899622978996261 10906281 52 17560252328091467091 11796584 16 12103567446445409501 12633257 1 15719672181648776860 12730499 353 18260839193204483666 12788726 201 17418103087347696513 12895836 83 18129096891175204476 13544653 18 9222964638407244490 13878862 14 18043788945161575053 13955234 65 18041838407302717250 14211702 104 11311472737710173397 14251764 38 18192708934880159245 14341114 328 14851889187794228244 14461889 52 17313395568879827963 14528608 73 18343581845899699789 14774955 27 18411135848720973685 14848178 5 10231758889847892469 14863182 85 12107790679577225906 14931854 50 17846232085066283448 15142526 21 18261392312156794138 15210252 30 18408886273975479504 15342168 16 18336262431020991630 15475509 8 14476976583842804891 15510800 12 11599732791822085292 15788980 27 8574423236818630603 15849732 13 18058439925397899622 15961568 22 18186239520010091133 16752209 62 16415202226257619651 17844677 252 18189616043378388989 17857418 61 11458434544146388537 1813 80 17909833137791379718 18335252 114 18411417289802202540 19784866 240 10519714400940326737 1979834 28 14345791617516951073 20567600 234 17313390058447374989 20715895 44 18270400611641113576 21033648 29 17313393334922041336 21033650 10 15410629055537663803 21344244 181 13254789179538955341 21475661 188 17895761823827166308 21781051 124 16271924974112468927 21792934 111 14346341357010630757 22061861 79 11959723855364627433 22122407 14 18337682910182750369 22149856 69 16371872643015348801 23522609 53 17560541533777533985 23559900 14 18264206915843005667 23569914 2 17318964552173035781 25122255 55 11600004383978677701 270888 7 18263644146795097164 2838139 119 18334850632274066444 3004659 81 17632301129804092334 3472631 163 18270402805736087652 34797466 226 18343872108643320447 397830 11 18187662310274301801 4058900 60 17987247646968443647 427121 178 16660364779536675762 46194498 28 18272094842519782884 474 4 18410576201465443282 5104073 3 17894346708958696818 56616090 13 18335702805725737248 56633871 153 11386630953831638976 5718773 13 11527404657963006660 633830 44 18410853304614106022 960060 61 16559033791872915148 > 520.43 14.41 2.92 1.42 16.99 1.57 -0.07 11.63 2.79 -4.91 0.24 0.05 -0.21 -0.29 > 1176.731 > 275.1 > 2 5 10 $$$$