68515635 -OEChem-03292402003D 43 45 0 0 0 0 0 0 0999 V2000 -6.5116 0.2116 0.3594 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2247 0.1314 0.0026 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7661 -1.0876 -0.2917 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8994 0.0324 -0.3292 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8438 -3.1174 0.6395 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8935 1.3115 -0.0269 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1878 0.1144 -0.1091 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0174 -1.0524 -0.0714 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2896 1.2167 -0.1462 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4785 -0.7166 0.0437 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1047 -1.0552 -0.3920 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2667 2.5552 0.1642 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7885 -2.3648 -0.5952 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0300 2.3938 -0.0690 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2864 -0.7216 -1.0934 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0260 -0.3998 1.2868 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0310 3.7154 0.2377 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4142 3.6344 0.1210 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6418 -0.4101 -0.9873 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3814 -0.0882 1.3931 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1893 -0.0934 0.2558 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5211 -4.3970 0.4506 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2795 0.1872 -0.8431 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7514 -1.7496 0.7336 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8328 -1.5814 -1.0151 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6732 0.9820 -0.3212 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1920 2.6624 0.2737 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2474 -2.9248 -1.3682 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8010 -2.1851 -0.9777 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1142 2.3575 -0.1572 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8717 -0.9643 -2.0683 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4062 -0.3925 2.1796 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5514 4.6778 0.3884 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0183 4.5353 0.1779 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2112 -0.4323 -1.9101 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8023 0.1581 2.3641 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8980 -3.2936 0.9786 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5516 -4.9359 1.4026 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9958 -5.0249 -0.2764 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5548 -4.2523 0.1203 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3074 0.4535 -0.5755 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3127 -0.8171 -1.2790 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9305 0.9393 -1.5587 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 1 23 1 0 0 0 0 2 7 1 0 0 0 0 2 8 1 0 0 0 0 2 26 1 0 0 0 0 3 7 2 0 0 0 0 3 11 1 0 0 0 0 4 9 1 0 0 0 0 4 11 2 0 0 0 0 5 13 1 0 0 0 0 5 22 1 0 0 0 0 5 37 1 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 6 12 2 0 0 0 0 8 10 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 9 14 2 0 0 0 0 10 15 2 0 0 0 0 10 16 1 0 0 0 0 11 13 1 0 0 0 0 12 17 1 0 0 0 0 12 27 1 0 0 0 0 13 28 1 0 0 0 0 13 29 1 0 0 0 0 14 18 1 0 0 0 0 14 30 1 0 0 0 0 15 19 1 0 0 0 0 15 31 1 0 0 0 0 16 20 2 0 0 0 0 16 32 1 0 0 0 0 17 18 2 0 0 0 0 17 33 1 0 0 0 0 18 34 1 0 0 0 0 19 21 2 0 0 0 0 19 35 1 0 0 0 0 20 21 1 0 0 0 0 20 36 1 0 0 0 0 22 38 1 0 0 0 0 22 39 1 0 0 0 0 22 40 1 0 0 0 0 23 41 1 0 0 0 0 23 42 1 0 0 0 0 23 43 1 0 0 0 0 M END > 68515635 > 0.8 > 1 4 12 31 40 23 34 35 28 41 15 10 43 7 29 11 8 20 32 3 24 9 25 36 19 16 42 38 2 22 13 18 33 14 39 37 5 27 17 26 30 21 6 > 32 1 -0.36 10 -0.14 11 0.48 12 -0.15 13 0.41 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.87 20 -0.15 21 0.08 22 0.27 23 0.28 26 0.4 27 0.15 3 -0.62 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.36 4 -0.62 5 -0.9 7 0.41 8 0.51 9 0.31 > 6 > 9 1 1 acceptor 1 2 donor 1 5 cation 1 5 donor 3 2 3 7 cation 3 3 4 11 cation 6 10 15 16 19 20 21 rings 6 3 4 6 7 9 11 rings 6 6 9 12 14 17 18 rings > 23 > 0 > 0 > 0 > 0 > 0 > 1 > 27 > 0415773300000001 > 79.7426 > 45.848 > 10411042 1 18194682558510323846 10595046 47 18200310052436520207 10693767 8 18060150829972712758 11265709 11 18267304232130631026 12107183 9 18054517911243624377 12166972 35 18130503042182852987 12236239 1 17846784027170622405 12403260 363 18272934878357438641 12553582 1 18268716017819243918 12730499 353 18264497341409552963 13134695 92 18410293584307019934 13140716 1 18124031497536662376 13533116 47 18408887326130884987 13583140 156 18265625444983070307 13785724 45 18055081956060784742 13878862 14 18337933659163768653 13955234 65 18411138073730168258 14739800 52 17203036491346102056 14790565 3 17760936534022762860 15042514 8 17690284807539543066 15250474 111 17986658454343299703 16992752 21 18050577240712880958 17818456 19 17272871826123336689 17844677 252 18412554206321075953 1813 80 18128826235574832822 18335252 98 18266462204119375971 18681886 176 16630251415252304228 20157964 124 18341050809040570061 20369508 70 18335138657476946778 20511986 3 17703499008306276173 20612939 158 18342462568600565821 20645477 70 18411138043322843366 20832881 197 18189338969952243107 21033648 29 17603857928124798029 21033650 10 14978862976950709107 21120745 212 16887766637592558298 2132832 1 18059014973445421833 21344244 78 18271511010482886842 21478907 32 18121781617409912378 22033318 11 17840901523829509433 221357 26 18335981982900407773 22289505 5 18410575097654034788 23081809 10 17632579358233666563 23557571 272 13614253576637460955 23559900 14 18411419531179278674 2838139 119 18267302033566616997 3004659 81 17775290447626342063 3014965 18 18336543829226640391 335352 9 18341054116292222836 3421961 26 18410292484995988450 345986 75 18059294249646575840 4073 2 18189338042777383755 474 4 18268712899071255880 5104073 3 18263078988805785163 543358 83 18271529787884894204 57527306 92 15266764625512880818 59755656 215 18409453617569330564 67856867 119 18130218362891364395 77188 2 18266458703461982156 8272917 22 18341897436940785052 9841814 1 18335699412944549866 9981440 41 17835795674822938608 > 447.54 14.26 4.24 0.96 25.11 0.62 0.1 2.77 -0.9 -11.58 0.65 1.07 0.19 -0.34 > 963.407 > 245.7 > 2 5 10 $$$$