56951736 -OEChem-05132409203D 46 49 0 0 0 0 0 0 0999 V2000 1.0574 2.2381 -0.7915 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5841 -0.7125 -0.3305 O 0 5 0 0 0 0 0 0 0 0 0 0 5.8042 1.1182 -1.2575 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5477 -1.4006 0.2311 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2602 -3.1971 -1.2655 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3962 0.7627 0.3307 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4935 -1.2355 1.2669 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6370 0.0681 -0.5915 N 0 3 0 0 0 0 0 0 0 0 0 0 -4.0049 -1.3905 0.4131 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0860 -2.7366 -0.1672 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8691 -0.9574 1.4473 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7132 -1.8651 -0.8582 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8055 -3.2029 -1.4352 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5090 -0.4521 1.0111 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8429 1.1849 -0.1957 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9847 0.2836 0.0664 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7649 -0.8766 0.8087 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5107 1.6564 0.1738 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2663 0.6026 -0.3983 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8474 -1.7208 1.0829 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9289 2.0322 -1.1026 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1739 2.1482 1.2980 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3356 -0.2471 -0.1185 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1269 -1.4078 0.6225 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0105 2.8999 -1.2551 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2554 3.0159 1.1457 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6737 3.3917 -0.1308 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3472 -0.3727 0.6355 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2958 -2.0274 1.2594 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2544 -3.4666 0.6362 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0121 -2.7299 -0.3833 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4285 -0.1850 1.9721 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7543 -1.7761 2.1699 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5491 -1.1487 -1.6734 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7929 -1.9004 -0.6764 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5255 -2.5680 -2.2855 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4836 -4.2217 -1.6774 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7069 -3.4548 -2.1448 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4145 1.5136 -0.9729 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6976 -2.6328 1.6561 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4305 1.6489 -1.9893 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8384 1.9019 2.3022 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9355 -2.0946 0.8595 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3378 3.1906 -2.2490 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7660 3.4062 2.0212 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5149 4.0684 -0.2493 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 2 0 0 0 0 2 8 1 0 0 0 0 3 8 2 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 4 11 1 0 0 0 0 5 12 1 0 0 0 0 5 13 1 0 0 0 0 5 38 1 0 0 0 0 6 14 1 0 0 0 0 6 15 1 0 0 0 0 6 18 1 0 0 0 0 7 14 2 0 0 0 0 7 17 1 0 0 0 0 8 23 1 0 0 0 0 9 12 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 30 1 0 0 0 0 10 31 1 0 0 0 0 11 14 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 19 1 0 0 0 0 17 20 1 0 0 0 0 18 21 2 0 0 0 0 18 22 1 0 0 0 0 19 23 2 0 0 0 0 19 39 1 0 0 0 0 20 24 2 0 0 0 0 20 40 1 0 0 0 0 21 25 1 0 0 0 0 21 41 1 0 0 0 0 22 26 2 0 0 0 0 22 42 1 0 0 0 0 23 24 1 0 0 0 0 24 43 1 0 0 0 0 25 27 2 0 0 0 0 25 44 1 0 0 0 0 26 27 1 0 0 0 0 26 45 1 0 0 0 0 27 46 1 0 0 0 0 M CHG 2 2 -1 8 1 M END > 56951736 > 0.8 > 2 3 1 4 6 5 8 7 > 36 1 -0.57 10 0.27 11 0.33 12 0.27 13 0.27 14 0.45 15 0.54 16 0.09 17 0.18 18 0.12 19 -0.15 2 -0.52 20 -0.15 21 -0.15 22 -0.15 23 0.13 24 -0.15 25 -0.15 26 -0.15 27 -0.15 3 -0.52 38 0.36 39 0.15 4 -0.81 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 5 -0.9 6 -0.24 7 -0.63 8 0.91 9 0.27 > 5.2 > 11 1 1 acceptor 1 2 acceptor 1 2 anion 1 3 acceptor 1 4 cation 1 5 cation 1 5 donor 6 16 17 19 20 23 24 rings 6 18 21 22 25 26 27 rings 6 4 5 9 10 12 13 rings 6 6 7 14 15 16 17 rings > 27 > 0 > 0 > 0 > 0 > 0 > 1 > 5 > 036503B800000002 > 96.1146 > 55.933 > 104564 63 18409443692142034683 10871710 139 18334014982294267035 11445158 3 15793455957149406991 12422481 6 18050316720695822473 12553582 1 18337103596203457963 12597179 24 17844531002911476183 12788726 201 18410003351866073691 12954195 1 18341613693978540845 13009979 54 17843413027546985235 13140716 1 17683820078404903138 13540713 5 18115015308693942098 13583140 156 17346307164513620890 13631057 29 18339920510612319862 14068700 675 18339353183892051453 14251757 5 18410288155489950343 14790565 3 17831864547139930932 16752209 62 18338499873197129091 17492 54 18043227082578853245 17980427 23 17676784127784796652 21236236 1 18334862705790826848 22393880 68 18411138009648627694 22907989 373 18339910533714540711 23557571 272 18272939310531507962 23559900 14 18341040930014974528 244849 19 17274238613845407290 25147074 1 18114170888074504258 266924 87 18046626977778133188 3027735 51 18272644620062364247 34934 24 17896604985983964552 350125 39 18335147479260638897 38695281 34 17833542397926001429 463206 1 18050281767451029383 497634 4 17632028540739904680 5104073 3 18113903732972426440 5171179 24 18199743816048004712 563151 97 18186241728055323058 59755656 520 18198629830554150385 6371009 1 17827643862004910036 70251023 43 18267866275107241003 7164475 11 18410004463908655431 7237137 82 18410012143331409845 7471813 234 18267302212857406300 > 513.13 10.98 4.12 1.34 16.2 0.12 0.03 -1.71 -3.26 -7.48 -1.07 -0.6 -0.06 -1.91 > 1121.186 > 276.5 > 2 5 10 $$$$