24982429 -OEChem-04192409113D 47 50 0 0 0 0 0 0 0999 V2000 1.2569 -2.7595 0.4156 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2615 -1.1248 -1.8680 O 0 5 0 0 0 0 0 0 0 0 0 0 6.6959 -1.7280 0.1976 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8702 1.5705 0.1647 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0456 -0.8275 0.1011 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9663 -1.1653 -0.6512 N 0 3 0 0 0 0 0 0 0 0 0 0 6.8613 1.3566 -0.7138 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3305 3.1150 0.6721 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.9759 1.8432 -0.5998 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7263 0.7878 0.1796 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3904 -0.7370 0.2271 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7579 -0.5491 -0.2173 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5900 -1.3115 -0.1933 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5267 1.3622 0.6002 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3587 0.6000 0.6238 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3526 -1.3159 0.1076 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1459 -1.5495 0.2501 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7322 -0.9291 -0.0488 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4259 -0.4401 -0.0560 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5855 -2.6805 0.2783 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9652 -2.2936 0.1222 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8918 -3.1695 0.2855 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8517 -0.0167 -0.2201 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1568 2.6170 0.9850 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1316 -0.2748 0.1391 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7203 2.3167 -0.3649 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2621 0.6574 -0.0169 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5242 0.2948 0.4251 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5593 1.2079 0.2580 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3044 2.4383 -0.3375 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0073 2.7051 -0.7452 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6188 -2.3524 -0.5091 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4596 2.4029 0.9064 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4557 1.0796 0.9893 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0189 0.1721 -0.0691 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2395 0.6242 -0.1875 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8098 -3.4215 0.4093 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9618 -2.7249 0.1122 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0738 -4.2329 0.4132 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6012 0.9448 -0.6629 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5193 2.9704 1.7843 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3955 -1.2176 0.6102 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6598 2.4384 -0.8829 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7198 -0.6662 0.8897 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5630 0.9614 0.5913 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0959 3.1654 -0.4778 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7561 3.6503 -1.2149 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 2 0 0 0 0 2 6 1 0 0 0 0 3 6 2 0 0 0 0 4 7 1 0 0 0 0 4 10 1 0 0 0 0 4 24 1 0 0 0 0 5 16 1 0 0 0 0 5 17 1 0 0 0 0 5 35 1 0 0 0 0 6 12 1 0 0 0 0 7 26 2 0 0 0 0 8 24 2 0 0 0 0 8 26 1 0 0 0 0 9 27 1 0 0 0 0 9 31 2 0 0 0 0 10 12 2 0 0 0 0 10 14 1 0 0 0 0 11 13 2 0 0 0 0 11 15 1 0 0 0 0 11 17 1 0 0 0 0 12 13 1 0 0 0 0 13 32 1 0 0 0 0 14 15 2 0 0 0 0 14 33 1 0 0 0 0 15 34 1 0 0 0 0 16 19 1 0 0 0 0 16 20 2 0 0 0 0 18 19 2 0 0 0 0 18 21 1 0 0 0 0 18 23 1 0 0 0 0 19 36 1 0 0 0 0 20 22 1 0 0 0 0 20 37 1 0 0 0 0 21 22 2 0 0 0 0 21 38 1 0 0 0 0 22 39 1 0 0 0 0 23 25 2 0 0 0 0 23 40 1 0 0 0 0 24 41 1 0 0 0 0 25 27 1 0 0 0 0 25 42 1 0 0 0 0 26 43 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 28 44 1 0 0 0 0 29 30 2 0 0 0 0 29 45 1 0 0 0 0 30 31 1 0 0 0 0 30 46 1 0 0 0 0 31 47 1 0 0 0 0 M CHG 2 2 -1 6 1 M END > 24982429 > 1 > 1 20 38 25 36 35 9 24 34 39 43 21 28 42 31 10 29 33 45 3 27 41 13 16 44 11 8 30 22 32 40 26 7 18 46 23 2 15 19 6 37 12 17 4 14 5 > 47 1 -0.57 10 -0.02 11 0.09 12 0.13 13 -0.15 14 -0.15 15 -0.15 16 0.12 17 0.54 18 0.03 19 -0.15 2 -0.52 20 -0.15 21 -0.15 22 -0.15 23 -0.18 24 0.04 25 -0.18 26 0.37 27 0.34 28 -0.15 29 -0.15 3 -0.52 30 -0.15 31 0.16 32 0.15 33 0.15 34 0.15 35 0.37 36 0.15 37 0.15 38 0.15 39 0.15 4 0.59 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 5 -0.55 6 0.91 7 -0.71 8 -0.57 9 -0.62 > 7 > 12 1 1 acceptor 1 2 acceptor 1 2 anion 1 3 acceptor 1 5 donor 1 9 acceptor 3 4 8 24 cation 3 7 8 26 cation 5 4 7 8 24 26 rings 6 10 11 12 13 14 15 rings 6 16 18 19 20 21 22 rings 6 9 27 28 29 30 31 rings > 31 > 0 > 0 > 1 > 0 > 0 > 1 > 2 > 017D339D00000001 > 109.1912 > 63.727 > 10 15 18040997341637630529 10280341 67 18271230733771137216 10369192 42 18336262354861723623 10625338 131 18264761082978592905 10835480 77 18272372014028939744 11135609 127 18131344242130394560 11408170 132 18410299125326586980 11409948 41 16128112044581628604 11409948 8 18260841423837603859 11607047 141 17822845369843154138 11607047 74 10231455447073981330 11828042 206 18265060293025632940 12522641 68 18272367594951724175 12539765 74 18202004296486324719 13248334 5 18050003299542750443 13668630 136 11024107638390394867 13740195 50 18260552256279534355 14931854 50 17917714591335289601 15064981 113 16630248009411842981 15152005 77 16126707891055942742 15183329 4 16487263178785561635 1577012 14 18412256264107748391 15840311 113 18335143080955080462 16126227 98 18408321095365554117 16989713 51 17487888120755461751 1768 4 18412270532891056465 19302320 297 17967814989384923932 19315958 150 18411421721586076348 20105231 36 11314294024791875680 2026 5 9295281747798281521 20505436 4 18408315597439235275 20721686 124 18059577932195526470 21033648 29 18040154045514329066 21298829 104 18408602587016128261 21792934 111 18201431468692924754 22149856 69 10809335612020027975 23576562 1 16414339247548920689 24771293 8 18333729139863123181 25025965 108 10737283602442476201 306946 40 17274530036568204232 3627633 1 17905326587706372523 3711267 37 18341623581875075553 3918712 181 18413100684389921112 406291 66 9583518720470627041 4073 2 18260551168382028338 4516262 110 18188479196027547479 5718773 13 9511464429066922713 5758199 1 17748828497634627283 636775 72 18337388344462180049 6698420 124 18410016507815066739 9689198 14 18334859416162188019 > 590.47 31.34 3.51 0.84 30.98 0.23 0.14 29.73 2.88 -0.51 -0.23 -0.8 0.11 2.11 > 1303.236 > 315.1 > 2 5 10 $$$$