71450679 -OEChem-04262415213D 53 56 0 0 0 0 0 0 0999 V2000 -5.9583 0.5879 -0.8013 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9809 2.8064 0.5523 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3251 -1.5343 -0.0119 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3007 -4.8763 -0.9418 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4947 -0.4496 -0.1905 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6167 -1.5127 -0.4117 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9943 0.6752 0.4972 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0588 -2.7468 -1.1324 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1190 -0.4408 0.6433 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6598 0.6726 0.9197 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8312 -0.4667 -0.6225 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5017 -0.4987 1.0546 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8480 1.7640 0.7385 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6649 0.6234 -0.3745 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8967 -3.6656 -0.2350 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1744 1.7363 0.3046 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5033 -0.0329 0.2031 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8390 -0.0891 0.6012 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8356 -1.0209 2.3043 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1731 -0.6112 1.8508 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8788 0.3941 -0.2814 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1714 -1.0772 2.7022 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6079 1.4283 -1.1772 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1517 -0.1741 -0.2364 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2227 1.0911 -2.1094 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4017 3.9053 1.2530 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6102 1.8944 -2.0283 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1540 0.2918 -1.0872 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8832 1.3261 -1.9832 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5947 -2.4867 -2.0534 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1699 -3.2987 -1.4689 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2440 1.5244 1.4521 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2528 -1.3083 -1.1644 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4184 2.6070 1.2714 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7936 -3.1619 0.1384 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3100 -3.9552 0.6449 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2147 0.3391 -0.7776 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0667 -1.3872 2.9804 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1956 -0.6469 2.2165 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4302 -1.4774 3.6782 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8756 -4.6267 -1.7456 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8901 -5.4425 -0.3331 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6418 1.9231 -1.2265 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4009 -1.0015 0.4223 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2956 1.0022 -2.3003 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6836 0.5060 -2.8613 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9407 2.1463 -2.1811 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4019 2.7044 -2.7213 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1436 -0.1548 -1.0574 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0925 3.6220 2.2649 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5901 4.3672 0.6806 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1833 4.6645 1.3622 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6637 1.6889 -2.6457 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 25 1 0 0 0 0 2 16 1 0 0 0 0 2 26 1 0 0 0 0 3 6 2 0 0 0 0 3 9 1 0 0 0 0 4 15 1 0 0 0 0 4 41 1 0 0 0 0 4 42 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 11 2 0 0 0 0 6 8 1 0 0 0 0 7 10 1 0 0 0 0 7 13 2 0 0 0 0 8 15 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 10 2 0 0 0 0 9 12 1 0 0 0 0 10 32 1 0 0 0 0 11 14 1 0 0 0 0 11 33 1 0 0 0 0 12 17 1 0 0 0 0 12 19 2 0 0 0 0 13 16 1 0 0 0 0 13 34 1 0 0 0 0 14 16 2 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 17 18 2 0 0 0 0 17 37 1 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 19 22 1 0 0 0 0 19 38 1 0 0 0 0 20 22 2 0 0 0 0 20 39 1 0 0 0 0 21 23 2 0 0 0 0 21 24 1 0 0 0 0 22 40 1 0 0 0 0 23 27 1 0 0 0 0 23 43 1 0 0 0 0 24 28 2 0 0 0 0 24 44 1 0 0 0 0 25 45 1 0 0 0 0 25 46 1 0 0 0 0 25 47 1 0 0 0 0 26 50 1 0 0 0 0 26 51 1 0 0 0 0 26 52 1 0 0 0 0 27 29 2 0 0 0 0 27 48 1 0 0 0 0 28 29 1 0 0 0 0 28 49 1 0 0 0 0 29 53 1 0 0 0 0 M END > 71450679 > 0.8 > 4 16 11 24 18 20 15 9 25 7 5 21 2 23 22 6 3 19 8 13 14 10 17 12 1 > 38 1 -0.36 10 -0.15 11 -0.15 13 -0.15 14 0.08 15 0.27 16 0.08 17 -0.15 19 -0.15 2 -0.36 20 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.28 26 0.28 27 -0.15 28 -0.15 29 -0.15 3 -0.62 32 0.15 33 0.15 34 0.15 37 0.15 38 0.15 39 0.15 4 -0.99 40 0.15 41 0.36 42 0.36 43 0.15 44 0.15 48 0.15 49 0.15 53 0.15 6 0.17 8 0.14 9 0.31 > 6 > 9 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 cation 1 4 donor 6 12 17 18 19 20 22 rings 6 21 23 24 27 28 29 rings 6 3 5 6 7 9 10 rings 6 5 7 11 13 14 16 rings > 29 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 0442403700000004 > 113.6245 > 45.703 > 10 15 14129068032303047772 10670039 82 18271524195642776712 10794284 68 17975447855561382139 10906281 52 18265896861842660697 11049842 53 17983853381063417266 11056379 131 18269556203057537263 11796584 16 18131636660884976086 11991303 11 18334562552413452679 1200032 147 18124616188034625897 12166972 35 12031780358301605170 12236239 1 18113897165445067186 12390115 104 17917434160362789977 12616971 3 17531792607229837922 13540713 4 17771891998955659379 13583140 156 17530970189738322409 13673619 4 17415855835994405074 13685833 64 14117799115880808908 13690498 29 18196937892559899999 13692115 27 17840304759820955847 13757389 114 18342182159097641189 13782708 43 16272205297352037604 13911987 19 18337097987782836437 14251757 5 18273500073861571472 14294032 229 18201159846324491001 14840074 17 18040438767417763637 15021287 119 17533761720790966418 15064981 194 18336840796129470693 15131766 46 17386001827578023876 15183329 4 18342744005334066612 15297060 5 17916034451247248104 15328829 1 17968098680938831687 15575132 122 18188207590026151901 15842332 3 18114723985214965946 15950262 2 16445570673788479509 19427546 20 18263082283030370183 20505436 4 18187933837052077234 20511986 3 18187919625416731756 21033650 10 17560523911020315913 21120745 212 18192436488040151379 21315764 119 18201168646490259070 21756936 100 18041290941043332368 21781055 127 17915462692436442667 22061861 79 15410889648130283560 22122407 14 17241605022807938557 22849339 104 18201717409497360407 23559900 14 17917704764402649928 24771750 20 17843127996273894479 25147074 1 18041547114262694490 255183 451 17333928051034607687 3552219 110 17823992336480297039 3610482 184 18115605849685798662 38570 142 17968392169139113050 397830 11 16371304254810417465 4015057 19 14620503554124276890 4058900 60 18266177224111377899 4258327 124 17967250914613528311 44880568 143 16917063330714617456 46194498 28 16415185811293658192 474 4 17603307068430331824 497634 4 17823131388067478134 57527295 17 16414929534531272414 58902169 19 18186515506487634374 5912855 24 17968375744472959435 633830 44 17822016419685366234 6608658 132 18335702706741912885 6697151 62 14565576270185793498 6823239 73 17989200499725276680 > 575.11 17.2 3.61 2.03 14.45 2.44 -0.43 -10.3 9.22 -7.24 0.6 1.93 -0.1 -4.13 > 1269.134 > 311 > 2 5 10 $$$$