6452587 -OEChem-04262413113D 53 55 0 1 0 0 0 0 0999 V2000 0.8215 2.0298 -0.4115 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2976 -2.9822 -0.5248 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4531 -2.5020 1.3591 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9656 1.0005 0.2707 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2276 -0.1736 0.9629 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0608 2.2658 0.2794 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4344 0.6132 -1.1560 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0673 -1.4625 0.8844 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2293 -0.6863 -1.1877 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4617 -1.8297 -0.5422 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8044 -0.2711 0.4437 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2030 0.8262 -0.1936 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7440 2.7551 1.7076 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7292 3.4394 -0.4598 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0286 -1.4258 0.6387 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1085 0.7429 -0.6765 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8496 -0.4215 -0.4994 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2834 -1.5031 0.1653 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2489 -0.5029 -1.0067 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3184 -0.0345 -0.0027 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7451 -0.1954 -0.5368 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7774 0.2555 0.4974 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1969 0.0622 -0.0117 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8720 1.2180 0.8543 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1382 0.0609 2.0324 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0745 1.4020 -1.5666 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5771 0.5211 -1.8332 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9945 -1.2793 1.4497 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6570 -2.3338 1.3922 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4817 -0.9467 -2.2229 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1916 -0.5432 -0.6785 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5753 -2.0776 -1.1355 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1531 3.6785 1.6780 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1354 2.0409 2.2704 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6608 2.9515 2.2733 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7262 3.6518 -0.0606 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8079 3.2477 -1.5353 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1242 4.3501 -0.3733 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5511 1.5989 -1.1815 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0820 -2.7791 0.0128 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8656 -2.4063 0.3341 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3376 0.0861 -1.9293 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4640 -1.5372 -1.3071 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8512 -2.1583 2.1779 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1397 1.0174 0.2544 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2143 -0.6056 0.9288 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8613 0.3908 -1.4562 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9203 -1.2461 -0.7979 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6220 1.3128 0.7417 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6493 -0.3143 1.4252 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3944 -0.9916 -0.2326 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9183 0.3922 0.7423 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3687 0.6429 -0.9237 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 12 1 0 0 0 0 2 10 1 0 0 0 0 2 40 1 0 0 0 0 3 15 1 0 0 0 0 3 44 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 4 24 1 0 0 0 0 5 8 1 0 0 0 0 5 11 1 0 0 0 0 5 25 1 0 0 0 0 6 13 1 0 0 0 0 6 14 1 0 0 0 0 7 9 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 8 10 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 10 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 32 1 0 0 0 0 11 12 1 0 0 0 0 11 15 2 0 0 0 0 12 16 2 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 15 18 1 0 0 0 0 16 17 1 0 0 0 0 16 39 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 18 41 1 0 0 0 0 19 20 1 0 0 0 0 19 42 1 0 0 0 0 19 43 1 0 0 0 0 20 21 1 0 0 0 0 20 45 1 0 0 0 0 20 46 1 0 0 0 0 21 22 1 0 0 0 0 21 47 1 0 0 0 0 21 48 1 0 0 0 0 22 23 1 0 0 0 0 22 49 1 0 0 0 0 22 50 1 0 0 0 0 23 51 1 0 0 0 0 23 52 1 0 0 0 0 23 53 1 0 0 0 0 M END > 6452587 > 0.8 > 3 59 70 20 16 9 19 67 10 32 53 66 46 61 76 4 72 60 42 1 51 35 65 58 31 50 64 5 22 30 62 39 71 43 7 63 15 68 36 21 38 2 34 52 25 56 47 13 24 73 44 49 8 11 55 6 23 75 40 54 26 45 74 37 27 17 57 33 41 69 18 12 48 29 28 14 77 > 17 1 -0.36 10 0.28 11 -0.14 12 0.08 15 0.08 16 -0.15 17 -0.14 18 -0.15 19 0.14 2 -0.68 3 -0.53 39 0.15 40 0.4 41 0.15 44 0.45 5 0.14 6 0.28 > 5.2 > 10 1 1 acceptor 1 2 acceptor 1 2 donor 1 23 hydrophobe 1 3 donor 3 6 13 14 hydrophobe 4 19 20 21 22 hydrophobe 6 1 4 5 6 11 12 rings 6 11 12 15 16 17 18 rings 6 4 5 7 8 9 10 rings > 23 > 0 > 3 > 0 > 0 > 0 > 1 > 9 > 0062756B00000003 > 65.0851 > 50.845 > 10165383 225 17749114413206478534 10366900 7 17676493800674844673 10411042 1 18193555554633362378 10906281 52 18264770038143348528 11045977 3 18113905979145369707 11796584 16 16415478289675699679 12166972 35 17989207023807024953 12236239 1 18131067143941714199 12403259 415 17968086530866501021 12616971 3 18060410331922856773 12617007 42 18272095976517794686 12730499 353 18113340821256965787 13140716 1 18188197827269679723 13533116 47 18343301483546489001 13878862 14 18266997571618931341 14170010 4 18342735226061977056 14341114 176 18334580144746442529 15081414 286 18334571391155486933 15475509 35 15937230245144739033 15475509 8 17985849050332989759 16945 1 18335149730239882272 17980427 26 17485341680951351092 1813 80 18130515111030444006 18186145 218 18335689594263877493 19377110 9 12035726475853687263 20691752 17 17387392730919130886 20832881 197 18412266103503101867 21267235 1 18337111159424386654 21503847 285 18411981369120993265 221357 26 18409730625695092165 22182313 1 17896855751823339269 23559900 14 18338795740630295492 2748010 2 18044091491305919906 3178227 256 18259981552807668635 335352 9 18335702775824425076 350125 39 18337108978224702077 495365 180 18057879328468754608 633830 44 18338508763779282543 70251023 43 18125164831974469538 7364860 26 18270392910511128384 81228 2 18124323705820950490 8272917 22 18341049704569233061 8509985 295 14764341631020834383 8988823 20 8646772179520088159 9981440 41 17480000334867112552 9999458 23 18260265261277999679 > 455.72 13.05 2.94 1.17 36.33 1.11 -0.16 -1.05 1.54 -5.05 -0.45 -0.75 0.07 0.25 > 954.887 > 256.6 > 2 5 10 $$$$