9571236 -OEChem-04232408313D 50 52 0 1 0 0 0 0 0999 V2000 -1.2512 1.0112 1.9730 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9305 0.1609 -2.0131 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7811 2.1532 1.0077 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4647 1.5202 0.0065 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2278 2.1668 -1.1833 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3684 3.3105 -2.1440 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5506 -0.8983 0.0718 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1611 1.7457 0.3048 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1352 0.8563 0.0135 N 0 0 0 0 0 0 0 0 0 0 0 0 7.8532 0.5044 0.7782 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2929 2.2512 0.1100 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3574 1.5089 0.8643 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0024 2.5964 -1.1678 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9607 1.4454 -0.0775 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7100 0.9596 0.2410 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8139 0.1368 -0.7994 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3553 -2.2589 -0.2598 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9693 0.2915 1.4433 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7212 1.0549 -0.7221 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0958 -3.1900 0.7340 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2227 -0.2735 1.6792 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9745 0.4900 -0.4860 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4291 -2.6330 -1.5931 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2253 -0.1742 0.7146 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0942 -4.5275 0.3865 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0137 -2.8007 2.1744 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2390 -3.9704 -1.9405 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0226 -4.9178 -0.9507 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4327 1.1406 0.4054 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3889 0.0391 -0.0042 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7641 0.3007 0.4333 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0588 3.1771 0.6462 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8439 3.5571 -3.0053 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5924 3.6194 -2.0413 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4961 -0.6638 1.0592 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2464 0.1711 2.2382 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5663 1.5637 -1.6700 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4192 -0.7914 2.6135 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7555 0.5669 -1.2368 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6281 -1.9604 -2.4146 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2011 -0.6142 0.8982 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2989 -5.2788 1.1447 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9620 -2.3692 2.5117 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1947 -3.6633 2.8170 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7944 -2.0785 2.3321 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9232 -0.0019 -0.4807 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2948 -4.2756 -2.9815 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1705 -5.9591 -1.2214 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0358 -0.9052 0.4258 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3571 -0.0573 -1.0954 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 2 0 0 0 0 2 16 2 0 0 0 0 3 29 2 0 0 0 0 4 5 1 0 0 0 0 4 12 1 0 0 0 0 4 15 1 0 0 0 0 5 13 2 0 0 0 0 6 13 1 0 0 0 0 6 33 1 0 0 0 0 6 34 1 0 0 0 0 7 16 1 0 0 0 0 7 17 1 0 0 0 0 7 35 1 0 0 0 0 8 9 1 0 0 0 0 8 14 2 0 0 0 0 9 29 1 0 0 0 0 9 46 1 0 0 0 0 10 31 3 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 11 32 1 0 0 0 0 14 16 1 0 0 0 0 15 18 2 0 0 0 0 15 19 1 0 0 0 0 17 20 1 0 0 0 0 17 23 2 0 0 0 0 18 21 1 0 0 0 0 18 36 1 0 0 0 0 19 22 2 0 0 0 0 19 37 1 0 0 0 0 20 25 2 0 0 0 0 20 26 1 0 0 0 0 21 24 2 0 0 0 0 21 38 1 0 0 0 0 22 24 1 0 0 0 0 22 39 1 0 0 0 0 23 27 1 0 0 0 0 23 40 1 0 0 0 0 24 41 1 0 0 0 0 25 28 1 0 0 0 0 25 42 1 0 0 0 0 26 43 1 0 0 0 0 26 44 1 0 0 0 0 26 45 1 0 0 0 0 27 28 2 0 0 0 0 27 47 1 0 0 0 0 28 48 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 30 49 1 0 0 0 0 30 50 1 0 0 0 0 M END > 9571236 > 1 > 1 69 27 55 41 45 63 49 56 19 22 35 52 85 66 47 42 59 34 30 53 44 70 31 76 88 64 25 68 23 80 4 32 40 38 33 11 73 87 86 50 20 26 61 5 72 29 78 28 7 43 36 2 79 46 84 83 9 74 14 6 37 81 75 8 82 10 3 16 21 39 51 17 18 77 54 12 24 67 71 89 62 58 65 48 15 57 13 60 > 44 1 -0.57 10 -0.56 11 0.18 12 0.57 13 0.44 14 0.39 15 0.12 16 0.63 17 0.12 18 -0.15 19 -0.15 2 -0.57 20 -0.14 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 0.14 27 -0.15 28 -0.15 29 0.57 3 -0.57 30 0.26 31 0.36 33 0.4 34 0.4 35 0.37 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.11 40 0.15 41 0.15 42 0.15 46 0.37 47 0.15 48 0.15 5 -0.51 6 -0.85 7 -0.55 8 -0.51 9 -0.37 > 8.4 > 12 1 1 acceptor 1 10 acceptor 1 2 acceptor 1 3 acceptor 1 6 donor 1 7 donor 1 8 acceptor 1 9 donor 3 5 6 13 cation 5 4 5 11 12 13 rings 6 15 18 19 21 22 24 rings 6 17 20 23 25 27 28 rings > 31 > 0 > 1 > 1 > 0 > 0 > 1 > 43 > 00920BA400000001 > 90.4312 > 60.904 > 10074138 170 18194945560552957738 102385 1 17763183536041012372 10653451 467 18339938008542218726 10906281 52 17823157669441905837 11135926 11 18411976932741413061 11421498 54 17274547520846763771 11488393 25 18124881153188828418 11524674 6 18343300392134198482 11578080 2 17026554756034185341 11991303 11 18335988678754584966 12156800 1 17698689787538748755 14674994 50 18128262374961523306 14863182 85 18336564754111855221 14866123 147 18339916125831207234 15775530 1 17686328772723554044 15849732 13 17967252018515302540 16728300 4 17606377896890019122 17980427 23 12468920823912607687 20028762 73 18272652398073843239 20197701 30 18409726266139821338 20567600 347 18409737235602495563 21583282 1 17533229793450206204 22224240 67 18202280316521843561 22956985 138 17972882445435936634 23559900 14 17617084816087344279 238918 7 18339940280236695603 255183 313 18339912805725866318 3383291 50 18200592489629232694 550186 7 16517064273278119604 563151 248 17632296795538337662 57527358 35 15768114288782853912 59755656 520 18342447179922427844 6669772 16 18272653411855190070 86090 222 18270139944968451951 > 585.49 12.44 5.21 1.76 10.33 8.07 0.13 -7.6 -4.92 0.91 1.86 -0.72 0.47 1.14 > 1261.891 > 316.2 > 2 5 10 $$$$