54725348 -OEChem-04262415193D 61 65 0 0 0 0 0 0 0999 V2000 1.7647 0.7400 1.2854 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4972 -0.9711 1.4736 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5559 -1.5995 -2.6798 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3425 0.8801 -2.5044 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3365 -2.4077 -1.4329 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7778 -0.1816 -1.0240 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0442 0.5204 -1.0788 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0982 -0.3846 -0.7354 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3544 -0.0162 -0.5626 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1952 1.9446 -0.6223 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8993 -0.2479 0.3318 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5148 -0.6926 0.5847 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3042 -1.5082 -1.7039 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5262 0.2641 -1.4521 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0234 -1.1696 0.5688 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8326 -1.2106 0.9907 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2123 -2.2513 -0.3111 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9512 -0.9282 0.1854 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2592 2.3619 0.6287 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8728 2.8380 -1.4519 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6414 4.5662 0.2204 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0360 3.6727 1.0501 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0960 4.1488 -1.0305 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9276 -0.9943 1.6336 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0081 -1.9957 2.1460 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5431 -3.5347 -2.3414 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9471 0.1048 -1.8540 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2736 -3.1472 -0.0790 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2170 -1.4042 0.5779 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8808 5.9678 0.6709 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9775 -1.8875 1.8458 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2681 -2.4647 2.5174 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1464 -2.9677 0.9934 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3735 -2.1632 1.7369 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2008 6.1186 1.4227 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0869 0.5792 -2.1744 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7870 1.7148 1.3189 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2355 2.5260 -2.4277 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3921 3.9854 2.0282 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6275 4.8345 -1.6851 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8464 -0.1563 2.3213 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1719 -2.2711 2.7836 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8007 -3.5448 -3.1445 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5330 -3.4550 -2.8017 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4471 -4.4734 -1.7870 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6790 0.6909 -2.7376 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3891 -0.8357 -2.1978 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6721 0.6861 -1.2758 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4555 -3.9999 -0.7269 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1102 -1.2064 -0.0078 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8743 6.6448 -0.1925 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0560 6.3004 1.3135 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6612 -1.7354 2.6757 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3815 -3.0657 3.4147 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8925 0.3449 2.1638 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8221 -0.8220 2.3770 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9615 -3.6671 1.1539 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3572 -2.5248 2.0213 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2213 5.4872 2.3173 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3402 7.1580 1.7363 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0504 5.8364 0.7917 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 55 1 0 0 0 0 2 12 1 0 0 0 0 2 56 1 0 0 0 0 3 13 2 0 0 0 0 4 14 2 0 0 0 0 5 13 1 0 0 0 0 5 17 1 0 0 0 0 5 26 1 0 0 0 0 6 14 1 0 0 0 0 6 18 1 0 0 0 0 6 27 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 7 36 1 0 0 0 0 8 11 2 0 0 0 0 8 13 1 0 0 0 0 9 12 2 0 0 0 0 9 14 1 0 0 0 0 10 19 2 0 0 0 0 10 20 1 0 0 0 0 11 15 1 0 0 0 0 12 16 1 0 0 0 0 15 17 1 0 0 0 0 15 24 2 0 0 0 0 16 18 1 0 0 0 0 16 25 2 0 0 0 0 17 28 2 0 0 0 0 18 29 2 0 0 0 0 19 22 1 0 0 0 0 19 37 1 0 0 0 0 20 23 2 0 0 0 0 20 38 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 21 30 1 0 0 0 0 22 39 1 0 0 0 0 23 40 1 0 0 0 0 24 31 1 0 0 0 0 24 41 1 0 0 0 0 25 32 1 0 0 0 0 25 42 1 0 0 0 0 26 43 1 0 0 0 0 26 44 1 0 0 0 0 26 45 1 0 0 0 0 27 46 1 0 0 0 0 27 47 1 0 0 0 0 27 48 1 0 0 0 0 28 33 1 0 0 0 0 28 49 1 0 0 0 0 29 34 1 0 0 0 0 29 50 1 0 0 0 0 30 35 1 0 0 0 0 30 51 1 0 0 0 0 30 52 1 0 0 0 0 31 33 2 0 0 0 0 31 53 1 0 0 0 0 32 34 2 0 0 0 0 32 54 1 0 0 0 0 33 57 1 0 0 0 0 34 58 1 0 0 0 0 35 59 1 0 0 0 0 35 60 1 0 0 0 0 35 61 1 0 0 0 0 M END > 54725348 > 0.8 > 1 17 13 16 11 2 12 9 15 4 5 8 14 7 6 3 10 > 48 1 -0.53 10 -0.14 11 0.05 12 0.05 13 0.62 14 0.62 15 0.03 16 0.03 17 0.12 18 0.12 19 -0.15 2 -0.53 20 -0.15 21 -0.14 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 0.3 27 0.3 28 -0.15 29 -0.15 3 -0.57 30 0.14 31 -0.15 32 -0.15 33 -0.15 34 -0.15 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 49 0.15 5 -0.48 50 0.15 53 0.15 54 0.15 55 0.45 56 0.45 57 0.15 58 0.15 6 -0.48 7 0.42 8 -0.12 9 -0.12 > 4 > 10 1 1 donor 1 2 donor 1 3 acceptor 1 35 hydrophobe 1 4 acceptor 6 10 19 20 21 22 23 rings 6 15 17 24 28 31 33 rings 6 16 18 25 29 32 34 rings 6 5 8 11 13 15 17 rings 6 6 9 12 14 16 18 rings > 35 > 0 > 0 > 0 > 0 > 0 > 1 > 6 > 03430AE400000001 > 125.2035 > 50.796 > 10074138 170 17904766570191260513 10305334 12 16537319236247175202 10985338 8 16482523202066674137 11578080 2 17385723642509273877 12160290 23 17684664120645465636 12293681 160 17613404798151695869 12293681 4 18192425269094860013 12741549 16 18272079475232585385 12788726 201 17832121858413362849 12977781 61 17753309157752505543 131258 38 17033661161830669859 131258 43 18263099742916506246 13134695 92 18411973689371418909 13140716 1 18337677386590712248 13383668 1 17464247602249712907 13540713 4 17750222777310354079 14068700 675 17604148138981034290 14363568 33 18338795749204737044 14713325 29 17839724982015843856 14840074 17 18059849597819248902 14955137 171 18269007551503373020 15131766 46 16555327394553447416 15361156 5 18055070961344920590 15775530 1 18116141350419088461 16090146 7 17172660055671742490 16114785 44 17763183540224853177 1813 80 18270976669153980283 19304671 126 17684600573516884031 19315092 285 16660906826248018048 19611394 137 18188198893207254330 20600515 1 18188209780116107189 21049683 118 16827537533600399568 21120745 212 18193863465207444844 21133665 82 15676068402139632494 21304303 282 17469586422100877805 21796203 349 18193024657525064370 22440779 20 17407444301316320502 23558518 356 17689994536126867214 23559900 14 17604427522392632479 244849 19 17897422090806202023 3380486 145 18127950001810594558 3418910 222 18260832550282428872 4408954 87 17267236705295371089 44802255 64 15945179972476002532 463206 1 18040724675054613843 469060 322 17770741763954158006 508180 173 18115856414142186165 6004065 56 18339906187266127391 6086070 43 18262223440775382665 613672 6 18339081484583491711 6669772 16 17833573540892082092 6673363 416 18339660954156598174 6679774 75 17537149625850064552 7226269 152 18047180856992350781 81228 2 18050573932389856228 9658208 31 17261323496962582684 9981440 41 16907457825915357154 > 686.84 9.26 7.02 2.44 6.22 14.67 0.5 -12.09 -4.1 -7.99 -2.08 0.85 -1.31 2.47 > 1532.024 > 362.7 > 2 5 10 $$$$