24855264 -OEChem-04182422143D 47 49 0 0 0 0 0 0 0999 V2000 5.1735 0.2690 -1.0895 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.8986 -1.1725 2.0994 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4510 0.0125 -0.4394 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8422 -0.4187 -2.3297 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2956 -0.9155 0.0961 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0079 1.9519 -1.3348 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6950 0.9298 0.0079 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5134 1.7698 -1.2685 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8029 1.5162 0.9003 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2572 3.2393 -0.9381 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5413 2.9867 1.2216 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3529 3.8153 -0.0458 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9410 -0.5341 -0.3087 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0480 -1.5215 0.1074 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0829 -0.8851 -1.0288 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2969 -2.8599 -0.1965 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3318 -2.2235 -1.3327 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8477 -1.1830 0.8600 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4388 -3.2110 -0.9167 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5978 -0.5863 0.5461 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6165 -0.3513 -0.3774 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8982 -0.0259 0.0659 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8611 -0.4960 1.9129 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1615 0.0644 1.4328 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1430 -0.1706 2.3563 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7634 1.0365 0.5759 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4016 1.7052 -1.9092 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6741 1.3800 -1.8579 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7825 1.4337 0.4131 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8710 0.9480 1.8364 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1944 3.8194 -1.8657 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2872 3.3364 -0.4350 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3768 3.3902 1.8047 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6453 3.0694 1.8490 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2970 3.8485 -0.6033 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1040 4.8481 0.2230 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7939 -0.1356 -1.3645 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6086 -3.6386 0.1221 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2207 -2.4971 -1.8933 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6326 -4.2530 -1.1534 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1916 -0.9625 -0.9157 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4005 -0.4171 -1.4409 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1264 -0.6627 2.6876 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1505 0.3229 1.8004 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3488 -0.0983 3.4204 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7369 2.5640 -0.9486 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6362 2.2676 -2.2390 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 4 2 0 0 0 0 1 6 1 0 0 0 0 1 22 1 0 0 0 0 2 18 2 0 0 0 0 5 18 1 0 0 0 0 5 20 1 0 0 0 0 5 41 1 0 0 0 0 6 46 1 0 0 0 0 6 47 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 13 1 0 0 0 0 7 26 1 0 0 0 0 8 10 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 11 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 12 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 12 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 14 16 2 0 0 0 0 14 18 1 0 0 0 0 15 17 1 0 0 0 0 15 37 1 0 0 0 0 16 19 1 0 0 0 0 16 38 1 0 0 0 0 17 19 2 0 0 0 0 17 39 1 0 0 0 0 19 40 1 0 0 0 0 20 21 2 0 0 0 0 20 23 1 0 0 0 0 21 22 1 0 0 0 0 21 42 1 0 0 0 0 22 24 2 0 0 0 0 23 25 2 0 0 0 0 23 43 1 0 0 0 0 24 25 1 0 0 0 0 24 44 1 0 0 0 0 25 45 1 0 0 0 0 M END > 24855264 > 0.8 > 1 55 48 20 63 34 81 69 67 49 106 12 107 80 54 82 68 35 51 101 46 33 94 109 9 47 98 42 85 86 26 27 84 23 43 17 15 105 83 95 21 16 104 32 44 97 58 25 52 108 13 66 22 19 92 73 62 11 61 96 31 100 36 75 6 91 38 74 37 14 10 78 89 45 77 50 7 60 57 8 79 71 56 70 72 40 39 87 64 5 53 59 28 93 102 4 3 90 76 99 30 18 29 2 65 103 41 88 24 > 31 1 1.45 13 -0.14 14 0.09 15 -0.15 16 -0.15 17 -0.15 18 0.54 19 -0.15 2 -0.57 20 0.12 21 -0.15 22 -0.01 23 -0.15 24 -0.15 25 -0.15 3 -0.65 37 0.15 38 0.15 39 0.15 4 -0.65 40 0.15 41 0.37 42 0.15 43 0.15 44 0.15 45 0.15 46 0.42 47 0.42 5 -0.55 6 -0.98 7 0.14 > 6.2 > 8 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 donor 1 6 donor 6 13 14 15 16 17 19 rings 6 20 21 22 23 24 25 rings 6 7 8 9 10 11 12 rings > 25 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 017B42E000000001 > 52.2202 > 40.615 > 10165383 225 17987247646904867977 10615611 76 17676780794352468292 10670039 82 18408322181565057692 10871710 139 18187361000674692877 10937287 8 17980756035575754449 11049842 53 18123455099603463386 11796584 16 18130230342510656190 12107183 9 17903062344870452866 12173636 292 18127113196716739653 12390115 104 18058735685361575025 12788726 201 18334848450900184987 13617811 41 18339918341934144807 13761468 95 17899987023632388076 13994607 96 17822018592664290545 14187579 7 18265342870574269156 14251757 5 18342745091417629448 14294032 229 18340207380849286705 14713325 29 18412552011361257275 14739800 52 18044076060153564392 14910302 57 17846492672941482318 15021287 119 17314777500535524610 15183329 4 17822008689008230506 15575132 122 18188770536127529053 15842332 3 17969204686214274490 15961568 22 17978773925148332856 17818456 19 17977643343705402346 18785283 64 17403460668289537755 20642791 239 17750218370504973655 20645477 70 15985105241156244130 20693207 138 17417529228193036850 21033648 29 17203313529695357498 21033650 10 18410018719506446170 21065201 7 18202274814742779114 21133410 52 12403131700610650664 21756936 100 17895207570992167400 21864079 5 17895194342345416528 22122407 14 16370723703953910269 22182313 1 17274808190991368962 22393880 68 17989487399050775542 22907989 373 18338496591936852999 2297311 6 18270398416474981855 235170 7 17917147303485738022 23557571 272 18131350821160494295 23559900 14 17988637544886336082 312425 83 18339657659078139134 3610482 184 17969811655798864860 38570 142 17315099700481565830 393628 179 17617948367463024852 46194498 28 17774435126802160000 469060 322 18334862723534991275 497634 4 17489037070569275323 508706 21 18273496766720864606 5252454 2 18196933275617373297 5281201 14 17417808491440620216 531348 171 18339930312134553374 5895379 119 18408879621239293288 59755656 520 17416987040417233491 621550 5 17702380856974032459 633830 44 17532093795700196938 7399639 24 17772731995584851658 7808743 9 18338518534339633961 > 490.77 12.17 3.7 1.9 17.01 2.01 0.42 1.93 -4.45 -7.76 -0.79 1.84 0.03 -1.59 > 1035.478 > 275.4 > 2 5 10 $$$$