56588252 -OEChem-04192401443D 67 72 0 0 0 0 0 0 0999 V2000 1.1199 -4.5102 -0.3017 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0160 1.1197 -2.0099 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4161 -1.8833 -0.4302 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0243 -2.6623 0.5062 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1029 -4.1591 0.0646 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3439 -1.0918 -0.5379 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2842 -2.4758 -0.2408 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6741 -0.7523 -0.6502 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2729 -0.1500 -0.7072 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5797 -2.9398 -0.1801 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1858 0.9643 0.1278 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1450 1.8946 -0.0251 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3229 -0.3493 -1.7046 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1166 -3.2866 -0.0327 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8210 1.6920 -1.0394 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2639 0.5195 -0.9399 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7178 0.5649 -1.8708 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2648 -3.3456 0.7940 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0416 3.0217 0.8063 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2094 1.2223 -0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4518 -2.4364 0.6578 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8620 2.6224 -1.1922 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9991 3.9358 0.6402 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9491 3.7366 -0.3570 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2850 -2.5394 -0.4562 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7213 -1.4885 1.6450 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6568 -0.7464 0.4038 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7465 2.4614 -0.3495 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5463 0.6340 1.2181 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3873 -1.6945 -0.5831 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8237 -0.6434 1.5181 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8008 0.1296 0.2726 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6208 3.1125 0.5209 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4205 1.2849 2.0886 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9578 2.5242 1.7400 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0359 -0.2536 0.7952 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6686 1.3571 -0.3763 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1390 0.5908 0.6690 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7715 2.2015 -0.5026 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0068 1.8183 0.0199 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4252 -1.9368 -0.4537 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9227 1.1147 0.9159 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3762 -1.2089 -2.3687 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4497 0.3888 -2.6563 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1999 -3.7282 1.8193 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3605 -4.2196 0.1397 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0527 -1.7032 0.8278 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7730 3.1978 1.5925 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6130 2.4882 -1.9677 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1036 -4.3311 0.0720 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5180 -4.9670 0.2543 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0676 4.8034 1.2901 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7593 4.4484 -0.4860 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0848 -3.2716 -1.2339 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0786 -1.3983 2.5167 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0259 -1.7873 -1.4585 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0188 0.0908 2.2962 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5011 2.9431 -1.2919 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1377 -0.3169 1.5419 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0390 4.0775 0.2500 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6793 0.8298 3.0402 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6375 3.0316 2.4184 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1563 -1.2071 1.3041 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7150 1.6696 -0.7915 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1008 0.2926 1.0759 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6687 3.1572 -1.0084 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8656 2.4758 -0.0786 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 2 0 0 0 0 2 16 2 0 0 0 0 3 8 1 0 0 0 0 3 10 1 0 0 0 0 3 41 1 0 0 0 0 4 14 1 0 0 0 0 4 18 1 0 0 0 0 4 47 1 0 0 0 0 5 10 1 0 0 0 0 5 50 1 0 0 0 0 5 51 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 6 9 1 0 0 0 0 7 10 2 0 0 0 0 7 14 1 0 0 0 0 8 16 1 0 0 0 0 9 11 2 0 0 0 0 9 13 1 0 0 0 0 11 12 1 0 0 0 0 11 42 1 0 0 0 0 12 15 1 0 0 0 0 12 19 2 0 0 0 0 13 17 2 0 0 0 0 13 43 1 0 0 0 0 15 17 1 0 0 0 0 15 22 2 0 0 0 0 16 20 1 0 0 0 0 17 44 1 0 0 0 0 18 21 1 0 0 0 0 18 45 1 0 0 0 0 18 46 1 0 0 0 0 19 23 1 0 0 0 0 19 48 1 0 0 0 0 20 28 2 0 0 0 0 20 29 1 0 0 0 0 21 25 2 0 0 0 0 21 26 1 0 0 0 0 22 24 1 0 0 0 0 22 49 1 0 0 0 0 23 24 2 0 0 0 0 23 52 1 0 0 0 0 24 53 1 0 0 0 0 25 30 1 0 0 0 0 25 54 1 0 0 0 0 26 31 2 0 0 0 0 26 55 1 0 0 0 0 27 30 2 0 0 0 0 27 31 1 0 0 0 0 27 32 1 0 0 0 0 28 33 1 0 0 0 0 28 58 1 0 0 0 0 29 34 2 0 0 0 0 29 59 1 0 0 0 0 30 56 1 0 0 0 0 31 57 1 0 0 0 0 32 36 2 0 0 0 0 32 37 1 0 0 0 0 33 35 2 0 0 0 0 33 60 1 0 0 0 0 34 35 1 0 0 0 0 34 61 1 0 0 0 0 35 62 1 0 0 0 0 36 38 1 0 0 0 0 36 63 1 0 0 0 0 37 39 2 0 0 0 0 37 64 1 0 0 0 0 38 40 2 0 0 0 0 38 65 1 0 0 0 0 39 40 1 0 0 0 0 39 66 1 0 0 0 0 40 67 1 0 0 0 0 M END > 56588252 > 1 > 1 75 26 134 118 44 32 34 10 104 16 11 122 14 135 93 45 68 121 66 85 126 5 33 54 30 91 15 123 47 138 52 3 38 139 53 77 133 105 95 64 110 103 43 115 136 21 58 65 56 106 37 42 78 119 41 35 125 74 57 111 84 50 114 127 59 70 87 20 19 80 24 142 63 79 2 81 28 108 90 99 100 137 116 9 140 88 73 71 130 141 89 94 39 27 17 101 51 7 96 117 92 36 23 61 124 83 131 62 120 76 128 4 86 67 113 13 97 25 60 29 8 55 18 49 107 48 132 22 129 69 6 82 12 112 46 98 109 40 31 72 102 > 61 1 -0.57 10 -0.07 11 -0.15 13 -0.15 14 0.72 16 0.57 17 -0.15 18 0.44 19 -0.15 2 -0.57 20 0.09 21 -0.14 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 28 -0.15 29 -0.15 3 0.03 30 -0.15 31 -0.15 33 -0.15 34 -0.15 35 -0.15 36 -0.15 37 -0.15 38 -0.15 39 -0.15 4 -0.73 40 -0.15 41 0.27 42 0.15 43 0.15 44 0.15 47 0.37 48 0.15 49 0.15 5 -0.88 50 0.4 51 0.4 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.05 60 0.15 61 0.15 62 0.15 63 0.15 64 0.15 65 0.15 66 0.15 67 0.15 7 -0.09 8 -0.24 9 0.05 > 8 > 13 1 1 acceptor 1 2 acceptor 1 3 cation 1 3 donor 1 4 donor 1 5 cation 1 5 donor 5 3 6 7 8 10 rings 6 12 15 19 22 23 24 rings 6 20 28 29 33 34 35 rings 6 21 25 26 27 30 31 rings 6 32 36 37 38 39 40 rings 6 9 11 12 13 15 17 rings > 40 > 0 > 0 > 0 > 0 > 0 > 1 > 21 > 035F77DC00000001 > 119.946 > 66.081 > 10006869 2 18342455916033795598 10439779 11 18265895941939106363 10675989 125 18265056834215416779 10864689 126 18341902909093188476 12422481 6 18040992999288979182 12677640 9 18053103119126065287 13402501 40 18188496774959164783 13811026 1 18334579044971369635 14040221 97 18187085078874905980 14394314 77 18411706478688174713 14725015 67 17971191430611488178 14790565 3 17976267055879695620 15082195 135 18041863735104273844 15150948 74 18408037429866300317 15968369 153 18411140195507458687 16067689 68 14635131418023331976 16112460 7 18340496552080311985 19315958 150 18411420601095575145 20511986 3 18272086110762189791 20587220 17 18269269072362519055 21033648 29 18260271858532811595 22149856 69 18337966580146471553 24771293 8 18340482386634130133 350125 39 18335990796716942934 3918712 181 18130503154190210912 392239 28 18339920536793813984 4093350 32 17561369460841171014 469060 322 18339088189275302328 563151 248 13262399990299108441 6004065 56 18267300014346042039 > 796.5 18.85 5.33 1.46 11.55 2.12 0.07 -12.23 6.04 -2.91 0.38 -1.06 -0.4 2.1 > 1792.071 > 419.9 > 2 5 10 $$$$