73673615 -OEChem-04182407433D 66 69 0 1 0 0 0 0 0999 V2000 3.4855 0.1325 -0.3628 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7113 -2.3917 -0.8967 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2917 0.2047 1.4493 N 0 0 1 0 0 0 0 0 0 0 0 0 0.8119 0.7549 1.0872 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0732 2.7918 1.2569 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6675 3.9724 0.0449 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5369 -4.4970 -0.0137 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9454 0.0289 -0.4501 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7314 -0.9203 -1.0548 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4064 -1.3846 -0.0860 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2635 -2.3027 -0.6701 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8858 1.3894 -0.2268 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6819 1.5893 0.4397 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3371 0.9174 2.3109 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0333 -0.7823 2.2284 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2211 1.5200 1.5583 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1991 -3.7331 -0.5775 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2020 1.1529 0.8146 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1077 2.8497 0.5605 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1821 -2.0326 2.4502 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4728 2.5330 -0.7616 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7801 -2.6686 1.1156 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8579 0.5680 -0.4079 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8388 3.7606 -0.6006 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9019 -3.9119 1.2708 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1582 0.4444 -1.6081 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1852 0.1468 -0.3279 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7857 -0.1005 -2.7283 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7365 0.8884 -1.7181 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8129 -0.3981 -1.4481 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1131 -0.5218 -2.6484 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4256 0.7321 0.2418 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2762 0.2751 -1.4673 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8258 -0.7720 -2.1386 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6617 -0.8889 -0.8251 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4881 -1.4467 -0.2561 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2335 -1.5623 0.9842 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0203 -2.5097 0.3810 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7423 -3.0517 -1.2789 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8858 0.2481 3.0531 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8491 1.6889 2.9026 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9413 -1.1147 1.7146 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3628 -0.3723 3.1921 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7061 -4.4811 -1.2083 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0268 -3.9992 0.4717 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2729 -3.8098 -0.7810 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9157 -0.2438 1.2089 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6919 2.0740 0.5067 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9635 1.5008 1.5279 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7691 -2.7572 3.0283 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2888 -1.8207 3.0465 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4071 2.4978 -1.3131 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6862 -2.9337 0.5553 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2315 -1.9431 0.5024 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2883 4.6581 -1.0174 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0122 -3.6513 1.8163 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4329 -4.6650 1.8630 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7463 0.2393 0.5983 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2550 -0.2053 -3.6709 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3807 0.8291 -2.7533 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0852 0.2420 -1.1241 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6160 1.9318 -1.4132 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8466 -0.7256 -1.3860 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6018 -0.9463 -3.5205 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0948 -5.2820 0.1394 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0172 -3.8151 -0.5649 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 9 1 0 0 0 0 1 12 1 0 0 0 0 2 10 1 0 0 0 0 2 11 1 0 0 0 0 2 17 1 0 0 0 0 3 14 1 0 0 0 0 3 15 1 0 0 0 0 3 18 1 0 0 0 0 4 13 1 0 0 0 0 4 16 1 0 0 0 0 4 47 1 0 0 0 0 5 16 2 0 0 0 0 5 19 1 0 0 0 0 6 19 2 0 0 0 0 6 24 1 0 0 0 0 7 25 1 0 0 0 0 7 65 1 0 0 0 0 7 66 1 0 0 0 0 8 10 1 0 0 0 0 8 32 1 0 0 0 0 8 33 1 0 0 0 0 9 11 1 0 0 0 0 9 34 1 0 0 0 0 9 35 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 12 13 2 0 0 0 0 12 21 1 0 0 0 0 13 19 1 0 0 0 0 14 16 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 15 20 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 17 44 1 0 0 0 0 17 45 1 0 0 0 0 17 46 1 0 0 0 0 18 23 1 0 0 0 0 18 48 1 0 0 0 0 18 49 1 0 0 0 0 20 22 1 0 0 0 0 20 50 1 0 0 0 0 20 51 1 0 0 0 0 21 24 2 0 0 0 0 21 52 1 0 0 0 0 22 25 1 0 0 0 0 22 53 1 0 0 0 0 22 54 1 0 0 0 0 23 26 1 0 0 0 0 23 27 2 0 0 0 0 24 55 1 0 0 0 0 25 56 1 0 0 0 0 25 57 1 0 0 0 0 26 28 2 0 0 0 0 26 29 1 0 0 0 0 27 30 1 0 0 0 0 27 58 1 0 0 0 0 28 31 1 0 0 0 0 28 59 1 0 0 0 0 29 60 1 0 0 0 0 29 61 1 0 0 0 0 29 62 1 0 0 0 0 30 31 2 0 0 0 0 30 63 1 0 0 0 0 31 64 1 0 0 0 0 M END > 73673615 > 1.4 > 1 103 63 99 27 123 112 4 81 88 55 28 116 45 36 119 76 97 30 3 69 110 65 2 117 101 56 6 67 44 108 60 29 43 100 62 73 93 105 98 96 87 80 51 74 15 5 90 26 102 58 39 46 23 122 78 34 71 121 82 50 13 111 9 41 92 19 118 83 24 64 42 91 25 86 37 106 115 68 20 85 57 33 59 75 31 17 70 107 22 79 14 7 40 114 48 120 109 35 124 77 84 10 126 125 61 53 47 8 38 72 32 104 21 16 11 18 89 95 66 54 12 113 49 52 94 > 38 1 -0.84 10 0.27 11 0.27 12 0.1 13 -0.15 14 0.45 15 0.27 16 0.01 17 0.27 18 0.41 19 0.48 2 -0.81 21 -0.15 23 -0.14 24 0.16 25 0.27 26 -0.14 27 -0.15 28 -0.15 29 0.14 3 -0.81 30 -0.15 31 -0.15 4 0.03 47 0.27 5 -0.57 52 0.15 55 0.15 58 0.15 59 0.15 6 -0.57 63 0.15 64 0.15 65 0.36 66 0.36 7 -0.99 8 0.37 9 0.37 > 10.2 > 12 1 1 cation 1 2 cation 1 3 cation 1 4 donor 1 7 cation 1 7 donor 3 4 5 16 cation 3 5 6 19 cation 5 4 5 13 16 19 rings 6 1 2 8 9 10 11 rings 6 23 26 27 28 30 31 rings 6 6 12 13 19 21 24 rings > 31 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 04642B8F00000001 > 72.4402 > 61.412 > 10622 236 18130500829963296663 11135926 11 18266196087639825540 11285246 1 18190451675735467781 11513181 2 17477768975051539670 11578080 2 17896611767389275812 11720765 8 18200293477282979844 12539773 59 17198559047832323563 14068700 675 18059006169300255208 14114206 34 17903669313843184886 19315092 285 17275095125003316818 20764821 26 18340775939064632374 20775438 99 17839428388433031151 21304303 94 18267566074510813671 21315764 371 16271928207837706966 21344244 181 18263915709224600411 21792938 131 17201050821425046199 21857420 4 16096224922489715037 21987440 362 16158721305221030028 23559900 14 18337964492828997008 238 59 18263063505728367699 3027735 51 17975697182111509962 3388396 114 18048600318141325870 3729539 64 18261951843422216771 38570 142 11314597455055418120 3882209 13 17394147855910405826 4015057 19 18410013255796628249 4403749 210 17546718713869456136 46194498 28 17387434521220056844 463206 1 17845929727683552095 50009960 94 14258773063914223517 613672 6 18336832996669055074 66674814 147 18340201899800941458 > 603.1 11.62 4.92 2.39 1.12 2.21 -0.03 4.7 7.24 5.91 -0.91 -3.88 0.43 1.3 > 1274.481 > 331.9 > 2 5 10 $$$$