16801147 -OEChem-04252413383D 50 53 0 1 0 0 0 0 0999 V2000 5.4930 -2.3315 0.3323 S 0 0 0 0 0 0 0 0 0 0 0 0 1.5460 5.3209 2.0144 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.3362 -2.8431 1.2954 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4968 -1.4197 -0.1984 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5365 -2.7175 1.7358 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1489 -0.1081 -0.8395 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9834 -0.7219 -0.3934 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4726 -3.7466 -0.6250 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1089 1.2023 -1.4380 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6308 1.2020 -1.6048 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9901 -0.0055 -0.7831 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3302 2.2968 -0.5204 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3887 -0.6234 -0.5672 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3801 -0.3234 -0.4961 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4323 2.0590 0.8502 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6392 3.5562 -1.0348 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4819 -0.2645 -1.3559 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5579 -1.5072 0.4987 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6952 -1.4456 0.2702 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3977 0.4958 -0.9847 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9133 -1.6732 -0.0131 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8431 3.0807 1.7066 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0498 4.5776 -0.1785 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7440 -0.7893 -1.0789 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8203 -2.0320 0.7758 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1520 4.3400 1.1921 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0282 -1.7486 0.5477 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7306 0.1929 -0.7073 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0459 -0.9294 0.0589 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7193 -3.0937 1.5411 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3688 1.2978 -2.4202 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9078 1.0127 -2.6478 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1107 2.1167 -1.2465 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1681 1.1132 1.3109 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5622 3.7537 -2.1007 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3853 0.4103 -2.2012 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7281 -1.8007 1.1364 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9169 -2.0962 0.6614 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1984 1.3740 -1.5907 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5796 -0.5034 -1.7116 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9285 -2.7222 1.6078 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9147 2.8991 2.7750 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2899 5.5583 -0.5785 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5228 0.8302 -1.0896 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1013 -1.1060 0.2359 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4103 -4.6498 -0.1395 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0682 -3.7647 -1.4619 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1772 -2.2868 2.1233 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2629 -3.2955 0.6119 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7800 -4.0014 2.1503 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 2 0 0 0 0 1 5 2 0 0 0 0 1 8 1 0 0 0 0 1 21 1 0 0 0 0 2 26 1 0 0 0 0 3 27 1 0 0 0 0 3 30 1 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 6 13 1 0 0 0 0 7 11 2 0 0 0 0 8 46 1 0 0 0 0 8 47 1 0 0 0 0 9 10 1 0 0 0 0 9 12 1 0 0 0 0 9 31 1 0 0 0 0 10 11 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 14 1 0 0 0 0 12 15 2 0 0 0 0 12 16 1 0 0 0 0 13 17 2 0 0 0 0 13 18 1 0 0 0 0 14 19 2 0 0 0 0 14 20 1 0 0 0 0 15 22 1 0 0 0 0 15 34 1 0 0 0 0 16 23 2 0 0 0 0 16 35 1 0 0 0 0 17 24 1 0 0 0 0 17 36 1 0 0 0 0 18 25 2 0 0 0 0 18 37 1 0 0 0 0 19 27 1 0 0 0 0 19 38 1 0 0 0 0 20 28 2 0 0 0 0 20 39 1 0 0 0 0 21 24 2 0 0 0 0 21 25 1 0 0 0 0 22 26 2 0 0 0 0 22 42 1 0 0 0 0 23 26 1 0 0 0 0 23 43 1 0 0 0 0 24 40 1 0 0 0 0 25 41 1 0 0 0 0 27 29 2 0 0 0 0 28 29 1 0 0 0 0 28 44 1 0 0 0 0 29 45 1 0 0 0 0 30 48 1 0 0 0 0 30 49 1 0 0 0 0 30 50 1 0 0 0 0 M END > 16801147 > 0.8 > 4 15 45 28 44 36 48 10 7 40 25 34 35 38 42 43 20 21 22 17 31 29 39 9 47 37 33 26 30 14 41 2 5 18 46 27 24 23 16 1 13 19 3 32 6 11 8 12 > 44 1 1.45 10 0.06 11 0.3 12 -0.14 13 0.1 14 0.09 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.19 20 -0.15 21 -0.01 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 0.19 27 0.08 28 -0.15 29 -0.15 3 -0.36 30 0.28 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.65 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.42 47 0.42 5 -0.65 6 -0.43 7 -0.49 8 -0.98 9 0.51 > 5.6 > 9 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 7 acceptor 1 8 donor 5 6 7 9 10 11 rings 6 12 15 16 22 23 26 rings 6 13 17 18 21 24 25 rings 6 14 19 20 27 28 29 rings > 30 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 01005D7B00000004 > 90.2307 > 45.691 > 10074138 170 17838897036189853833 11070050 100 17695635434694591033 11443803 9 16160196089268135189 11456790 92 18338249163852050897 12166972 35 17821733802036228742 12293681 160 17474637595667783909 12342043 65 18114189687489451003 12516196 113 18412821356891232438 12788726 201 17906435641705650064 12988421 55 17337570698460106441 13140716 1 18270115687156850132 133893 2 17840269492989199733 13533116 47 18193566782078482539 13540713 4 18115575085156862741 13673619 4 18040722467852028687 13955234 65 18124602139375792033 14444916 359 17979346788398268480 14565420 104 17552926530807416009 14950920 106 18198645387780213419 14955137 171 18413389830325525399 15064986 96 18193533774505960945 15131766 46 16054022638717519922 15684970 41 18193245646709480226 15878777 1 15315394628043390444 15927050 60 17836367421254321772 17492 89 18116438240439878635 17980427 23 17703795778210199697 17980427 26 17840855588727445404 1813 80 17988649566430855980 18785283 64 18121211240899224384 21033648 29 16558474063545736519 21049683 271 18334864969407715668 21120745 212 18197794197775598668 21304253 13 18271803484776376813 21304303 172 18057604266121336033 21344244 78 17560812051933644819 21796203 349 18195836100199014219 23559900 14 18114460167396882877 244849 19 18044630170805373213 249999 5 18195528331532425777 2747138 104 18340481163618685146 283562 15 18120936110063671322 2838139 119 10807921652883147990 3004659 81 17676209035426826126 32027 91 18335978774940230111 3418910 222 18338235961259511328 3421961 26 18263084465147452399 3552219 110 18337125479546991356 437815 12 18339918225953676951 4408954 87 16767626326752479881 469060 322 18196380221395066216 5104073 3 18268444589308498475 5385378 56 18053387879251571897 5895379 119 16556257486891247889 6086070 43 18339345385260402181 6371380 46 18189603970510436413 6376802 137 18335985268587280506 6679774 75 17755569796840858680 6697151 62 18267563806863001301 6703917 75 17471594585885450301 6823239 73 18114174289772842521 7495541 125 18335425703041766095 8863177 126 18261397814448360499 9841814 1 18272100434382709077 9962374 69 18271519923084215119 > 581.41 13.89 5.87 1.57 8.92 7.39 -0.38 -21.03 -2.86 -5.26 -3.33 -0.07 0.78 2.28 > 1266.045 > 322.1 > 2 5 10 $$$$