5317837 -OEChem-09042102003D 47 50 0 1 0 0 0 0 0999 V2000 -2.5657 1.6887 -0.1387 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1512 0.4362 1.7380 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8203 -1.8223 -1.0677 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7476 3.6816 -0.4093 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7202 2.1245 -0.0791 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3420 -1.0905 0.4602 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9458 0.3068 -0.3138 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.2875 0.0702 0.3594 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8300 -0.5669 0.2689 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6718 0.3612 0.1407 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1934 1.6400 -0.0812 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7093 0.1459 0.2169 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7235 -1.4022 0.2888 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3677 0.9659 -0.2579 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5155 1.2904 -0.0054 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4018 2.7582 -0.2352 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9735 2.5763 -0.2094 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7120 -1.3159 0.1863 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9896 1.1428 -0.0410 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5592 -0.2204 -0.0575 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5976 -2.1753 1.1001 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2902 -2.5970 0.1186 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9265 -0.3875 -0.3166 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6530 -2.7705 -0.1449 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4712 -1.6667 -0.3560 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2486 -3.1732 -1.1641 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0246 0.1325 -1.3972 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7181 -1.4845 -0.3145 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9952 -0.8029 1.3241 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0200 -2.0455 0.8315 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6961 -1.5223 0.7842 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1360 2.0280 -0.1204 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4930 0.7768 -1.3289 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3326 0.8031 0.2364 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8490 3.7327 -0.3998 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8676 1.3658 1.7742 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1317 -1.7962 1.8217 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2398 -2.8225 1.7092 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0941 -2.7963 0.3526 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6922 -3.4951 0.2507 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5758 0.4646 -0.4977 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1790 4.4609 -0.5322 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0712 -3.7721 -0.1893 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5288 -1.8031 -0.5607 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3037 -3.4420 -2.2224 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2420 -3.2938 -0.7214 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5326 -3.8387 -0.6721 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 11 1 0 0 0 0 2 8 1 0 0 0 0 2 36 1 0 0 0 0 3 13 1 0 0 0 0 3 26 1 0 0 0 0 4 17 1 0 0 0 0 4 42 1 0 0 0 0 5 19 2 0 0 0 0 6 12 1 0 0 0 0 6 18 1 0 0 0 0 6 21 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 27 1 0 0 0 0 8 13 1 0 0 0 0 8 14 1 0 0 0 0 9 10 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 11 16 1 0 0 0 0 12 15 2 0 0 0 0 13 30 1 0 0 0 0 13 31 1 0 0 0 0 14 32 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 15 17 1 0 0 0 0 15 19 1 0 0 0 0 16 17 2 0 0 0 0 16 35 1 0 0 0 0 18 20 1 0 0 0 0 18 22 2 0 0 0 0 19 20 1 0 0 0 0 20 23 2 0 0 0 0 21 37 1 0 0 0 0 21 38 1 0 0 0 0 21 39 1 0 0 0 0 22 24 1 0 0 0 0 22 40 1 0 0 0 0 23 25 1 0 0 0 0 23 41 1 0 0 0 0 24 25 2 0 0 0 0 24 43 1 0 0 0 0 25 44 1 0 0 0 0 26 45 1 0 0 0 0 26 46 1 0 0 0 0 26 47 1 0 0 0 0 M END > 5317837 > 0.8 > 1 13 17 4 21 7 22 8 16 11 12 6 20 5 14 9 19 3 18 10 2 15 > 32 1 -0.36 10 -0.14 11 0.08 12 0.1 13 0.28 15 0.09 16 -0.15 17 0.08 18 0.1 19 0.4 2 -0.68 20 0.09 21 0.37 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 0.28 3 -0.56 35 0.15 36 0.4 4 -0.53 40 0.15 41 0.15 42 0.45 43 0.15 44 0.15 5 -0.57 6 -0.57 7 0.28 8 0.28 9 0.14 > 3.6 > 11 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 donor 1 5 acceptor 1 6 cation 5 1 7 9 10 11 rings 6 10 11 12 15 16 17 rings 6 18 20 22 23 24 25 rings 6 6 12 15 18 19 20 rings > 26 > 0 > 2 > 0 > 0 > 0 > 1 > 5 > 005124CD00000001 > 105.7598 > 55.974 > 10411042 1 18337111138587483402 10622 236 18058146484410363615 10693767 8 18341035398419078151 10967382 1 18335986445466438536 11045515 52 18115027394394543116 12107183 9 18198072387249975833 12236239 1 17989207027627082193 12403259 226 18409162178252655692 12422481 6 17203328858249365358 12553582 1 18263072241517956563 12596599 1 18059029310447149283 12596602 18 17489871561403686138 13009979 54 18059864965111812817 13103583 49 17988656150963893241 13140716 1 17977947109689369032 13533116 47 18197777915754636611 13544653 18 18261401013560081801 138480 1 18409169926468720140 13862211 1 18335137562355063202 13944108 23 16168306646140339605 14117953 113 18198903609350166391 14767858 380 18260844708791467262 14787075 74 18187370921885518570 15196674 1 18410012152074318513 15352361 1 18409730625378489838 15361156 5 18113911450543437989 15927050 60 17980204407182012244 16087824 20 17975978657748935317 17492 89 18267582584650429767 17857418 61 18411698768372454846 18222031 100 18411129221391185802 19141452 34 18270965644373442345 19591789 44 18336547127360519058 20028762 73 18343297085084084806 20645477 70 18188483717673204221 20775438 99 17764845276236899127 21267235 1 18337400343877488450 21279426 13 18189613852518170765 221357 26 18262234422089172717 221490 88 18334583485392339451 22182313 1 18262779797295375268 22393880 68 18114730573842042311 22950370 63 18412267203088628110 23379529 103 18055640503894312846 23402539 116 18411697651707318743 23522609 53 18123224296645655020 23559900 14 18409442592145331241 24771293 8 18341045307340893320 2838139 119 11314321563362190270 2871803 45 18187645748068063408 3004659 81 17968663718509862038 314194 84 18410019861377013242 335352 9 18337673010673198109 3421961 26 18411700993603461624 350125 39 18336832965987455896 46194498 28 17458346389534067829 463206 1 18408327695844675419 5104073 3 18272371983795377195 7970288 3 18339920411844870822 9709674 26 18334298716465882603 9981440 41 17547283866692395944 > 500.74 12.02 3.7 0.87 5.56 0.45 -0.11 -8.53 1.8 -0.8 0.73 0.77 -0.32 -1.02 > 1109.711 > 268.8 > 2 5 10 $$$$