3032570 -OEChem-04172422413D 56 59 0 1 0 0 0 0 0999 V2000 -6.2145 -0.2797 -0.1271 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8205 0.3428 1.6359 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9557 -1.8632 -0.0398 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5353 -0.2981 -0.0036 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6885 0.9580 0.2819 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2767 0.8844 -0.3083 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4588 -0.3657 0.2559 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9105 -0.5079 -0.3554 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8396 -1.4869 0.6734 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8616 0.1375 0.6578 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3978 -1.6588 0.1650 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6009 2.1057 -0.1361 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0031 1.6279 0.2822 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5174 2.1571 0.0207 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6300 0.8471 -0.3766 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7341 -0.5892 -1.5137 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7177 -1.4987 0.5340 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9903 2.0154 -0.1925 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8595 -1.0442 -1.8064 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1265 0.8365 -0.6109 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2152 -1.5424 0.2248 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0526 -0.6706 0.2454 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8583 -0.1555 0.2992 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3734 0.0484 0.1944 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5672 1.0480 1.3750 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3407 0.8113 -1.3995 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5841 -0.1771 1.3348 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8115 -1.3396 1.7608 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3959 -2.4158 0.5030 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7881 0.0591 1.7510 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4418 -2.0173 -0.8677 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0737 -2.4575 0.7483 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3360 3.0456 0.3585 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5589 2.2759 -1.2179 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6908 1.8236 -0.5456 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3594 2.2019 1.1455 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1494 2.9799 -0.6040 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3559 2.4551 1.0642 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3637 0.1610 -2.0033 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2001 -1.5656 -1.6807 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7895 -0.6134 -2.0636 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5946 -1.2294 1.5917 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3198 -2.5152 0.4294 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5569 2.9435 -0.1970 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2096 -0.4346 -2.4426 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4949 -2.0758 -1.8437 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8460 -1.0542 -2.2819 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5488 1.8412 -0.4734 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3216 0.5859 -1.6615 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3898 -1.9896 -0.7614 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7027 -2.2095 0.9475 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4798 0.5870 -0.7495 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4788 0.7247 1.0464 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1788 -0.6899 0.2622 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5117 0.5873 -0.4506 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9187 1.3091 1.6081 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 1 55 1 0 0 0 0 2 23 1 0 0 0 0 2 56 1 0 0 0 0 3 22 2 0 0 0 0 4 5 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 4 16 1 0 0 0 0 5 6 1 0 0 0 0 5 12 1 0 0 0 0 5 25 1 0 0 0 0 6 7 1 0 0 0 0 6 14 1 0 0 0 0 6 26 1 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 7 27 1 0 0 0 0 8 15 1 0 0 0 0 8 17 1 0 0 0 0 8 19 1 0 0 0 0 9 11 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 13 1 0 0 0 0 10 22 1 0 0 0 0 10 30 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 13 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 18 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 15 18 2 0 0 0 0 15 20 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 17 21 1 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 18 44 1 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 19 47 1 0 0 0 0 20 23 1 0 0 0 0 20 48 1 0 0 0 0 20 49 1 0 0 0 0 21 23 1 0 0 0 0 21 50 1 0 0 0 0 21 51 1 0 0 0 0 22 24 1 0 0 0 0 24 52 1 0 0 0 0 24 53 1 0 0 0 0 24 54 1 0 0 0 0 M END > 3032570 > 0.6 > 2 1 > 15 1 -0.68 10 0.06 14 0.14 15 -0.28 18 -0.29 2 -0.68 20 0.14 22 0.45 23 0.56 24 0.06 3 -0.57 44 0.15 55 0.4 56 0.4 8 0.14 > 3 > 9 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 1 3 acceptor 5 4 5 10 12 13 rings 6 4 5 6 7 9 11 rings 6 6 7 8 14 15 18 rings 6 8 15 17 20 21 23 rings > 24 > 6 > 0 > 0 > 0 > 0 > 1 > 3 > 002E45FA00000002 > 72.2692 > 45.855 > 10 15 18339630240534656776 10366900 7 13118002192995178772 10906281 52 18269292273638681652 11045977 3 18113901602040737171 11089746 13 17275099548487373801 11578080 2 16914798496349694362 12011746 2 18334006195297328311 12166972 35 17458347446565514228 12236239 1 18060418036714390267 12403259 226 18335695023324683188 12403259 415 18114170952340887796 12633257 1 17060336357333660580 12788726 201 18059590095626842816 13140716 1 18338237196859437971 13224815 77 18410855481671706473 13288520 33 18408885118485883932 13402501 40 18409728469315476371 13675066 3 18341607148548712448 13862211 1 18408317778738509914 14115302 16 17748835137136984998 14251764 18 18272938245616923993 14341114 176 18408606950691961514 15196674 1 18337107963984178905 15209289 33 18334011696396346322 15788980 27 18040715878659663099 16945 1 18337393712611734557 17349148 13 17530684303434351808 17844677 252 18333734610755295660 1813 80 17313101964514780300 18186145 218 17894618284362518668 19141452 34 17989203780658381815 19591789 44 18337670931270762067 200 152 18202559575036791240 20028762 73 18343015627165852598 20261772 1 18272928340720875366 21033648 29 17750215015350077580 21267235 1 18409172103546939219 21279426 13 18192428576172127470 21682296 61 18128825144542460830 221357 26 18411417298128327508 221490 88 18335423512650539080 22182313 1 18058736775554962852 23402539 116 18341324574187143614 23522609 53 18194994944003024232 23557571 272 18271528606800633660 23559900 14 18335413586617374432 2871803 45 18260543420239101913 296302 2 13614522960890745309 3004659 81 18113051649340183696 335352 9 18408884044986776845 34934 24 18410568505390379439 350125 39 18409167714586683052 3545911 37 18335417963062123602 4073 2 17968381259474087690 4214541 1 18408601435643139293 5104073 3 18339642346854948091 542803 24 17561082509939426122 59755656 215 18260267413083410834 7495541 125 16226055513095302388 9709674 26 18262801890121245098 > 476.3 12.28 2.05 1.03 1.36 0.49 -0.24 -1.81 1.72 0.39 0.02 -0.43 -0.2 0.15 > 1018.427 > 262.3 > 2 5 10 $$$$