62541766 -OEChem-04242401303D 41 43 0 1 0 0 0 0 0999 V2000 1.9348 2.4451 -0.8062 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.6551 1.2095 0.5525 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9938 -1.5182 0.1425 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9622 0.0436 1.3206 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2198 0.0695 -0.0798 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7056 0.4135 -0.0816 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0669 -0.7412 -1.0346 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5078 -1.1999 -0.8277 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7606 -1.5156 0.6419 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3569 -0.3454 1.5346 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2622 0.8444 -0.2815 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0713 0.7848 -0.3580 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2577 2.0891 -0.7657 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2306 0.1965 -0.2292 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3264 0.9933 0.1024 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4008 -1.1727 -0.4347 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5924 0.4213 0.2283 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6667 -1.7448 -0.3085 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7625 -0.9478 0.0228 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3962 2.5988 0.7456 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0815 -2.9238 -0.0838 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3585 1.2645 -0.3213 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9309 -0.4276 -2.0771 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3911 -1.5922 -0.8744 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1947 -0.4109 -1.1576 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7124 -2.0832 -1.4425 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1933 -2.4107 0.9270 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8208 -1.7478 0.7927 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0133 0.5147 1.3555 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4888 -0.6256 2.5855 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3625 -0.7443 1.5688 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4642 2.8411 -1.0528 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1554 2.0488 0.2803 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5621 -1.8127 -0.6986 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7240 -2.8136 -0.4834 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3529 3.0726 0.9895 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0332 3.0747 -0.1719 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7319 2.7714 1.5993 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1303 -3.2073 0.0533 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5008 -3.4884 0.6536 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8141 -3.1842 -1.1136 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 13 1 0 0 0 0 2 17 1 0 0 0 0 2 20 1 0 0 0 0 3 19 1 0 0 0 0 3 21 1 0 0 0 0 4 6 1 0 0 0 0 4 10 1 0 0 0 0 4 31 1 0 0 0 0 5 11 2 0 0 0 0 5 12 1 0 0 0 0 6 7 1 0 0 0 0 6 11 1 0 0 0 0 6 22 1 0 0 0 0 7 8 1 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 8 9 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 9 10 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 13 32 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 15 33 1 0 0 0 0 16 18 2 0 0 0 0 16 34 1 0 0 0 0 17 19 2 0 0 0 0 18 19 1 0 0 0 0 18 35 1 0 0 0 0 20 36 1 0 0 0 0 20 37 1 0 0 0 0 20 38 1 0 0 0 0 21 39 1 0 0 0 0 21 40 1 0 0 0 0 21 41 1 0 0 0 0 M END > 62541766 > 0.8 > 4 54 27 41 51 45 17 26 37 58 28 12 35 34 48 50 25 2 31 52 57 43 16 23 59 20 61 14 24 55 1 47 22 49 10 38 18 53 33 32 29 11 42 56 36 40 30 19 9 60 44 39 6 8 3 46 15 13 21 5 7 > 23 1 -0.08 10 0.27 11 0.2 12 0.17 13 -0.11 14 0.05 15 -0.15 16 -0.15 17 0.08 18 -0.15 19 0.08 2 -0.36 20 0.28 21 0.28 3 -0.36 31 0.36 32 0.15 33 0.15 34 0.15 35 0.15 4 -0.9 5 -0.57 6 0.45 > 5.2 > 8 1 2 acceptor 1 3 acceptor 1 4 cation 1 4 donor 1 5 acceptor 5 1 5 11 12 13 rings 6 14 15 16 17 18 19 rings 6 4 6 7 8 9 10 rings > 21 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 03BA4FC600000004 > 52.9645 > 40.601 > 10378564 45 11242235335220041690 11405975 8 18411984667197187592 11545043 162 18131067134286273675 12107183 9 18337395915930366961 12236239 1 18259987084535433284 12403260 363 18340206401248089957 12507560 40 17989203772031400112 12553582 1 18041272193405615752 12596602 18 18272929432170031418 12892183 10 17489591138852126992 12916754 54 18261955258142471037 13009979 54 18338528507554570561 13073987 5 18338519741309716712 13167823 11 18409450327228112567 13533116 47 18192993940181992427 13540713 5 18264224654527319525 13583140 156 16845281752654143433 13675066 3 17918275354765130980 13760787 5 17095246916862584492 13862211 1 18333446560347061594 14178342 30 18342745074253097213 1420 369 18408320003974732778 14211702 104 18117842324766768267 14251758 9 18341051817682865756 14347332 77 18338516451966070559 14420673 8 18268154158476129830 14528608 73 9439401324480504474 15042514 8 18411985758751753341 15188451 53 18271515485707283903 15196674 1 18410859884029074308 15348495 7 18059852874430838464 15537594 2 17895475817633279626 15885798 251 18334857199822322404 17492 89 18266182918758159279 17804303 29 18413110567088075924 17818456 19 18340778047878029768 17844677 252 18341900713895466656 17857418 61 18260261975316885627 1813 80 17821730529218427604 18222031 100 18333730238921063324 19141452 34 18342174440819474302 193927 3 18334864964574586866 19489759 90 17846213324400675585 20028762 73 18270398420274661982 20281475 54 18333450962814926428 20645477 70 18188207740275341982 21033648 29 17346021308232412306 21065198 48 18337112370668493637 21267235 1 18337118946590354511 21315763 178 17822005372786589082 21792934 111 18272088349368007659 22950370 63 18260551104521072444 23366157 5 17970915685400692940 23402539 116 18411978035746323725 23522609 53 17970939724643865732 23559900 14 17988374684777759196 25147074 1 18261404385268184868 3004659 81 18186807976564525774 312423 11 18188502396607222645 312425 54 18270675377445885138 335352 9 18409451354353453557 351380 3 17894630323382819826 4214541 1 18412267229174942981 4409770 3 17825656768977204477 465052 167 18336270136551536470 5104073 3 18341057414378733009 5385378 56 17982462499249484185 559249 180 18408602535439486751 573450 72 18410011048367963313 5924683 9 17345741014530353439 59682541 52 13768465579838462834 7970288 3 18260259733972263642 8863177 126 17460611443938952155 960060 61 16950282931827874302 9709674 26 18191030212235696203 9981440 41 17110160967181006008 > 414.32 13.84 2.68 1.03 5.61 0.22 0.18 -7.23 3.12 -3.17 -0.24 1.26 0.06 -1.03 > 868.885 > 237.4 > 2 5 10 $$$$