60375279 -OEChem-04242413103D 45 48 0 0 0 0 0 0 0999 V2000 -4.6160 -1.6941 -1.4928 S 0 0 0 0 0 0 0 0 0 0 0 0 1.1661 -1.2066 1.8355 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0321 0.5357 1.2468 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9239 -0.3031 -0.2112 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8270 0.0178 0.9516 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5169 0.6316 -1.2726 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3936 -1.0890 0.1660 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9565 -0.8703 0.6611 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7754 -0.6673 0.3126 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3245 -0.6482 -0.0544 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8840 1.8737 -0.7150 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4727 -0.4543 0.7800 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9924 -1.4976 -0.7931 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6084 -1.9248 -0.9268 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9020 -2.1226 -1.4111 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5734 -1.4459 0.0079 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6824 -1.9006 0.4445 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3129 0.2723 -0.4024 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0862 2.5534 -1.4515 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2665 2.3480 0.5396 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1734 -0.1958 0.7482 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0289 -2.2326 0.5956 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6592 -0.0595 -0.2516 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6740 3.7075 -0.9334 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6789 3.5021 1.0579 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0172 -1.3119 0.2475 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2913 4.1817 0.3213 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7971 0.1140 -1.9152 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3505 0.8998 -1.9283 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3007 0.2059 1.6281 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2226 -2.4266 -1.4164 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0438 -2.7643 -2.2777 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5665 0.7506 1.6065 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4503 -2.3040 0.6770 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6309 -1.3748 -0.2645 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9395 -2.6513 0.6982 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0780 1.2695 -0.7613 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3920 2.1938 -2.4303 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0311 1.8592 1.1355 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3081 -3.2099 0.9783 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4292 0.6598 -0.5151 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4294 4.2366 -1.5068 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9794 3.8741 2.0330 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0656 -1.5700 0.3653 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7483 5.0807 0.7245 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 16 1 0 0 0 0 2 8 2 0 0 0 0 3 21 2 0 0 0 0 4 6 1 0 0 0 0 4 8 1 0 0 0 0 4 10 1 0 0 0 0 5 9 1 0 0 0 0 5 21 1 0 0 0 0 5 33 1 0 0 0 0 6 11 1 0 0 0 0 6 28 1 0 0 0 0 6 29 1 0 0 0 0 7 8 1 0 0 0 0 7 12 2 0 0 0 0 7 14 1 0 0 0 0 9 12 1 0 0 0 0 9 13 2 0 0 0 0 10 17 2 0 0 0 0 10 18 1 0 0 0 0 11 19 2 0 0 0 0 11 20 1 0 0 0 0 12 30 1 0 0 0 0 13 15 1 0 0 0 0 14 15 2 0 0 0 0 14 31 1 0 0 0 0 15 32 1 0 0 0 0 16 21 1 0 0 0 0 16 34 1 0 0 0 0 16 35 1 0 0 0 0 17 22 1 0 0 0 0 17 36 1 0 0 0 0 18 23 2 0 0 0 0 18 37 1 0 0 0 0 19 24 1 0 0 0 0 19 38 1 0 0 0 0 20 25 2 0 0 0 0 20 39 1 0 0 0 0 22 26 2 0 0 0 0 22 40 1 0 0 0 0 23 26 1 0 0 0 0 23 41 1 0 0 0 0 24 27 2 0 0 0 0 24 42 1 0 0 0 0 25 27 1 0 0 0 0 25 43 1 0 0 0 0 26 44 1 0 0 0 0 27 45 1 0 0 0 0 M END > 60375279 > 0.8 > 1 18 62 59 69 89 37 45 52 61 22 42 75 53 76 57 47 49 32 51 80 38 29 68 63 43 92 11 6 24 48 87 41 71 88 60 34 58 81 77 67 27 78 90 65 8 39 40 28 55 64 74 83 46 30 7 12 31 54 10 33 82 66 70 2 13 3 44 5 84 50 19 17 15 36 23 73 4 9 35 26 56 72 85 25 79 16 20 21 14 91 86 > 41 1 -0.33 10 0.12 11 -0.14 12 -0.15 13 0.1 14 -0.15 15 -0.15 16 0.29 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 0.57 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 3 -0.57 30 0.15 31 0.15 32 0.15 33 0.37 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.48 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 5 -0.55 6 0.44 7 0.09 8 0.54 9 0.12 > 5.6 > 7 1 2 acceptor 1 3 acceptor 1 5 donor 6 1 5 9 13 16 21 rings 6 10 17 18 22 23 26 rings 6 11 19 20 24 25 27 rings 6 7 9 12 13 14 15 rings > 27 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 039940EF00000001 > 102.1193 > 35.541 > 104564 63 18262513672209494428 10688039 33 18041282088535824284 10940486 97 18058443390529029991 11112662 9 9367352539478743720 11421498 54 18115021900999295242 11578080 2 17844503614174406016 11646440 116 18261118482100518730 12156800 1 17977976517003248421 12166972 35 18201717418492963539 12236239 1 18341896298468951003 12293681 4 18187941559487658427 12422481 6 17982184330785596763 12516196 113 18410853283002132178 12553582 1 18337377306058404738 12788726 201 18262790766784001506 13004483 165 18410852140598619952 13009979 54 18059858436725053891 13134695 92 18337392754733859540 13583140 156 18113897213238781843 13590594 115 18409449189526548473 13692114 37 17477204925517262325 13782708 43 16878516747026357683 13965767 371 17481456801463735667 14028597 1 17531516595551560216 14068700 675 17989201573213834145 14347329 18 16589401161045399359 14347332 77 18266741269387506878 14849402 71 18193003827255282257 14910302 57 17702678644473806326 14955137 171 18410302431829152547 15238133 3 18042141902787120517 15276724 80 18410573977347818788 15420108 30 17629190791845154844 15439362 3 18120931978178954157 15849732 13 18272373074701570271 1601671 61 18342179938514808435 17492 89 17980194511345961671 17980427 23 17632576097667790941 17980427 26 17695617837981834588 1813 80 18341901787616295838 18335252 114 18338783577804971455 18336668 15 18341615932047295153 18681886 176 18271518801775633435 20197701 30 10375867463742268318 21033648 29 17168410667391321895 21285901 2 17987249849743179294 2132832 1 17701522138345175823 21641784 216 17968955101918194260 23402539 116 18272649039040087279 23559900 14 18192142909930360699 23845131 108 17476640875957625408 249057 3 18411417337374136879 283562 15 18261108509671948730 345986 75 18115854235949754250 4409770 3 18193826046834982365 463206 1 18336262448570963790 469060 322 16733837363282244028 474 4 17830728013304714613 513202 73 18119815698924982274 5171179 24 18199167616141671200 5895379 119 17273724055431265729 6086070 43 18264468694868972935 7164475 11 18264769870776501062 > 537.8 11.72 4.06 1.35 0.77 5.75 0.1 -8.91 -1.75 -0.51 0.34 0.84 0.06 -1.27 > 1167.183 > 292.9 > 2 5 10 $$$$