60193901 -OEChem-04262403313D 66 71 0 1 0 0 0 0 0999 V2000 -4.9740 0.3911 2.4391 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1994 1.3493 -1.7307 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0233 -5.4657 -0.8384 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5729 2.4909 0.6719 N 0 0 2 0 0 0 0 0 0 0 0 0 1.6304 1.2315 -0.0846 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1099 -1.2096 0.3610 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8260 0.7353 0.4382 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3578 1.2326 0.5114 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1726 2.3883 1.1474 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0086 1.0349 1.2100 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4128 1.5969 -0.7826 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2246 -0.0564 0.3794 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0186 3.4626 -1.0381 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3662 1.2578 0.9100 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6559 2.9404 -0.7167 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5827 0.0347 0.5618 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3081 3.9500 -2.4274 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9145 2.6665 -1.9412 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8931 -1.3900 0.0392 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1028 -2.0983 0.0415 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8272 1.2104 2.3713 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9253 1.1210 -0.5526 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2896 -2.0877 -0.2810 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5129 -1.5664 0.3519 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1785 -3.4656 -0.2497 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2258 -3.4550 -0.5744 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9902 -4.1321 -0.5568 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2201 0.5274 0.3135 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9688 0.1358 1.4233 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8457 0.7140 -0.9191 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2986 -6.1026 -0.8044 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3431 -0.0690 1.3007 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2199 0.5093 -1.0419 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9687 0.1178 0.0681 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6599 3.3486 1.0044 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2007 2.2469 2.2364 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2967 1.8095 1.9283 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1965 0.0516 1.6492 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2173 0.9761 -1.6619 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4027 2.6520 -1.0723 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4639 4.0339 -0.2315 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2695 1.2860 0.2928 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9645 3.7804 -0.8620 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3496 2.1589 -1.4229 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9622 4.8064 -2.5364 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5254 3.8862 -3.1734 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5439 1.7422 -2.3671 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9745 2.6606 -1.7184 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1208 2.2069 2.7200 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0592 0.8149 3.0452 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2511 -1.5849 -0.3039 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7608 -2.0038 1.3217 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1302 -0.6923 0.1433 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6984 -2.2904 -0.4459 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1466 -3.9481 -0.2181 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1423 -3.9876 -0.8169 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4505 0.5816 1.3698 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2600 0.3705 3.3681 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4936 -0.0132 2.3896 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3369 1.0164 -1.8232 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1392 -7.1565 -1.0553 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9744 -5.6944 -1.5637 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7355 -6.0779 0.1997 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9261 -0.3738 2.1648 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7085 0.6544 -2.0011 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0387 -0.0416 -0.0275 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 1 58 1 0 0 0 0 2 22 2 0 0 0 0 3 27 1 0 0 0 0 3 31 1 0 0 0 0 4 9 1 0 0 0 0 4 14 1 0 0 0 0 4 15 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 5 22 1 0 0 0 0 6 16 1 0 0 0 0 6 20 1 0 0 0 0 6 24 1 0 0 0 0 7 22 1 0 0 0 0 7 28 1 0 0 0 0 7 57 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 9 35 1 0 0 0 0 9 36 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 11 39 1 0 0 0 0 11 40 1 0 0 0 0 12 16 2 0 0 0 0 12 19 1 0 0 0 0 13 15 1 0 0 0 0 13 17 1 0 0 0 0 13 18 1 0 0 0 0 13 41 1 0 0 0 0 14 16 1 0 0 0 0 14 21 1 0 0 0 0 14 42 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 17 18 1 0 0 0 0 17 45 1 0 0 0 0 17 46 1 0 0 0 0 18 47 1 0 0 0 0 18 48 1 0 0 0 0 19 20 2 0 0 0 0 19 23 1 0 0 0 0 20 25 1 0 0 0 0 21 49 1 0 0 0 0 21 50 1 0 0 0 0 23 26 2 0 0 0 0 23 51 1 0 0 0 0 24 52 1 0 0 0 0 24 53 1 0 0 0 0 24 54 1 0 0 0 0 25 27 2 0 0 0 0 25 55 1 0 0 0 0 26 27 1 0 0 0 0 26 56 1 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 29 32 1 0 0 0 0 29 59 1 0 0 0 0 30 33 2 0 0 0 0 30 60 1 0 0 0 0 31 61 1 0 0 0 0 31 62 1 0 0 0 0 31 63 1 0 0 0 0 32 34 2 0 0 0 0 32 64 1 0 0 0 0 33 34 1 0 0 0 0 33 65 1 0 0 0 0 34 66 1 0 0 0 0 M END > 60193901 > 1 > 1 5 17 25 2 14 27 8 9 28 18 13 6 7 21 22 35 15 10 19 34 20 33 26 12 32 30 23 24 16 36 29 3 4 31 11 > 48 1 -0.68 10 0.22 11 0.22 12 -0.16 13 -0.19 14 0.45 15 0.37 16 -0.33 17 -0.2 18 -0.2 2 -0.57 20 -0.15 21 0.28 22 0.69 23 -0.15 24 0.26 25 -0.15 26 -0.15 27 0.08 28 0.12 29 -0.15 3 -0.36 30 -0.15 31 0.28 32 -0.15 33 -0.15 34 -0.15 4 -0.81 41 0.1 45 0.1 46 0.1 47 0.1 48 0.1 5 -0.51 51 0.15 55 0.15 56 0.15 57 0.37 58 0.4 59 0.15 6 0.05 60 0.15 64 0.15 65 0.15 66 0.15 7 -0.55 8 0.16 9 0.27 > 8.8 > 12 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 4 cation 1 6 cation 1 7 donor 4 5 8 10 11 rings 5 6 12 16 19 20 rings 6 19 20 23 25 26 27 rings 6 28 29 30 32 33 34 rings 6 4 8 9 12 14 16 rings > 34 > 1 > 0 > 0 > 0 > 0 > 1 > 2 > 03967C6D00000001 > 107.2339 > 61.076 > 10290309 65 18340776918655026382 10411042 1 17837772596598836646 10483366 6 18266721624338568191 105312 117 18189049815663827645 10577160 183 17750495327076167368 10622 236 18118116112221244406 10940486 97 18334295418205799972 11991303 11 18407760339597225982 12422481 6 17896319126035217212 12988421 55 18270411481585862761 13140716 1 17696760226515734211 13540713 4 17828219705380919153 13911987 19 18340197476116813673 14844126 61 18339082708675291826 14856354 85 17459208393881217946 14866123 147 18199759209437653155 15001296 14 18194115459654703626 15021287 119 17676210204026910036 15042514 8 18125444356476735259 15230672 131 18339647712493706486 15250474 111 18336542824652744394 15320294 125 18334011692734628494 15324884 4 17247544486380125469 15361156 5 18043540619433394632 15439362 3 17760642569254457005 15484559 13 14503074317130418868 19958102 18 18412266112604629358 20511986 3 18040708152984727928 20771845 165 17899694553175487228 20771845 38 18342468001919234771 21716022 299 12257310142912223832 22182313 1 17972617493572557009 23559900 14 18128532863633697008 23569943 247 14116416940351656540 3103668 31 18265602359882235495 3383291 50 18200319943087852811 3882209 13 16764477772148265662 4015057 19 16629949028006165352 4017518 198 18267016168631981910 4394409 98 18336823083473728828 4409770 3 18409442614015436351 44802255 64 18334296431532881324 4516262 110 17978502041208751181 45266715 3 18127404562570493868 46194498 28 17468175766775427821 504843 32 18261106336191519871 5080951 261 17917136295009896118 5085150 59 18338222782980847394 508706 21 18272661181561674982 5372103 7 16880173526677442549 559249 180 18259981548955754088 6669772 16 18198625436696891135 6691757 9 18343579621423177872 70251023 43 17112692051923066387 9961470 85 18269828723908546686 > 662.17 15.08 6.23 1.74 38.46 10.76 -0.21 -8.79 -0.4 -11 3.82 -1.7 -1.43 0.99 > 1446.991 > 360.8 > 2 5 10 $$$$