52326283 -OEChem-04242421133D 57 59 0 1 0 0 0 0 0999 V2000 -1.2831 1.6150 1.6491 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6828 -2.4050 -0.8341 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0226 2.2666 0.4031 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.7595 -0.2523 0.3559 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2952 2.5244 -0.3226 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2334 1.3398 -0.2934 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2596 1.0944 -0.0983 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9249 3.7878 0.2585 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5915 0.6788 -1.4684 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9899 0.8567 0.7212 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7441 0.9108 0.9316 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9899 -0.6109 1.0501 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3871 -1.1333 -0.7484 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6127 -0.1794 0.9817 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4601 -0.4115 -1.4183 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0565 1.1191 -2.7914 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9707 -0.8406 -0.1932 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1979 0.0077 0.4082 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5554 -2.2943 -0.2850 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1608 -0.6369 2.2909 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6407 1.2644 0.8208 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8774 -0.6745 -0.6009 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7796 -3.3137 0.6110 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7634 1.8388 0.2243 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9999 -0.1003 -1.1974 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3964 -4.1012 0.6126 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2553 -3.5070 -0.2827 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4428 1.1565 -0.7848 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9837 2.7761 -1.3398 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2155 2.1375 1.4065 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4223 3.1015 0.3449 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9036 0.2165 -0.0259 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0065 1.3198 -1.1344 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1471 3.6923 1.3269 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2535 4.6460 0.1401 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8619 4.0277 -0.2566 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4684 1.4152 1.8542 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9191 -0.2682 2.0901 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1003 -1.6985 1.1010 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8506 -0.5819 -1.5248 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2872 -1.5188 -1.2356 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7491 -0.9383 -2.3238 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4397 0.4942 -3.6063 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3620 2.1470 -3.0127 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9653 1.0372 -2.8187 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6479 -1.6902 -0.1677 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0660 -0.0730 2.5370 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4289 -0.4969 3.0937 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4091 -1.7034 2.2670 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1232 1.8069 1.6071 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5562 -1.6604 -0.9246 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6735 -3.4834 1.1925 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1087 2.8170 0.5459 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5313 -0.6330 -1.9807 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5931 -4.9910 1.1928 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2561 -3.7322 -0.6212 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3174 1.6032 -1.2486 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 2 0 0 0 0 2 19 1 0 0 0 0 2 27 1 0 0 0 0 3 5 1 0 0 0 0 3 7 1 0 0 0 0 3 30 1 0 0 0 0 3 31 1 0 0 0 0 4 10 1 0 0 0 0 4 12 1 0 0 0 0 4 13 1 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 5 29 1 0 0 0 0 6 9 2 0 0 0 0 6 11 1 0 0 0 0 7 10 1 0 0 0 0 7 32 1 0 0 0 0 7 33 1 0 0 0 0 8 34 1 0 0 0 0 8 35 1 0 0 0 0 8 36 1 0 0 0 0 9 15 1 0 0 0 0 9 16 1 0 0 0 0 11 14 2 0 0 0 0 11 37 1 0 0 0 0 12 18 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 19 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 14 17 1 0 0 0 0 14 20 1 0 0 0 0 15 17 2 0 0 0 0 15 42 1 0 0 0 0 16 43 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 17 46 1 0 0 0 0 18 21 2 0 0 0 0 18 22 1 0 0 0 0 19 23 2 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 20 49 1 0 0 0 0 21 24 1 0 0 0 0 21 50 1 0 0 0 0 22 25 2 0 0 0 0 22 51 1 0 0 0 0 23 26 1 0 0 0 0 23 52 1 0 0 0 0 24 28 2 0 0 0 0 24 53 1 0 0 0 0 25 28 1 0 0 0 0 25 54 1 0 0 0 0 26 27 2 0 0 0 0 26 55 1 0 0 0 0 27 56 1 0 0 0 0 28 57 1 0 0 0 0 M CHG 1 3 1 M END > 52326283 > 1.4 > 1 69 14 67 41 63 143 30 110 158 21 131 31 16 154 102 91 129 43 62 7 72 103 36 18 153 23 138 22 106 125 135 8 150 147 98 9 140 149 86 40 65 50 12 139 85 83 142 117 53 80 88 100 151 49 95 132 148 104 93 70 113 25 137 37 124 84 146 76 17 34 52 11 114 20 61 122 64 19 126 155 28 109 96 79 116 78 127 118 68 145 13 94 144 130 2 99 38 42 97 35 156 141 71 27 32 82 73 47 24 54 66 60 44 87 33 5 107 157 48 123 81 75 152 45 57 111 4 112 29 26 15 101 46 108 133 136 115 59 39 10 120 90 51 134 121 119 56 58 89 128 77 92 6 74 55 3 105 > 40 1 -0.57 10 0.57 11 -0.15 12 0.44 13 0.48 14 -0.14 15 -0.15 16 0.14 17 -0.15 18 -0.14 19 -0.04 2 -0.28 20 0.14 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.01 28 -0.15 3 -0.91 30 0.45 31 0.45 37 0.15 4 -0.66 42 0.15 46 0.15 5 0.65 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 6 -0.14 7 0.56 9 -0.14 > 9 > 7 1 1 acceptor 1 2 acceptor 1 3 cation 1 3 donor 5 2 19 23 26 27 rings 6 18 21 22 24 25 28 rings 6 6 9 11 14 15 17 rings > 28 > 1 > 0 > 0 > 0 > 0 > 1 > 1 > 031E6F8B00000001 > 63.8496 > 35.522 > 10675989 125 18342461438924551113 12422481 6 17385719175885736711 12633257 1 18337945792530327118 12778500 126 15936689259521823060 12788726 201 17988657319158613888 12838862 33 18338784664225890280 14117953 113 18337387137328060446 14466204 15 18411415073093097577 14931854 50 18196679336082342238 15183329 4 18408041801768623341 15403338 16 17097194061745856418 15420108 30 17051924848610899825 17349148 13 17917726715875186177 20028762 73 18273491260567347350 20197701 30 18343298201975164583 20511986 3 17845360077876619525 20715895 44 18412258441334017961 21304304 249 18338793413122342730 21859007 373 18115566202189535693 22393880 68 18131346419705375925 23559900 14 17987532540464802564 3004659 81 18411704300754731268 3298306 158 18409732850577977943 338550 245 18408888412467337404 340366 18 18114184197814280932 3680242 22 18336263444792022882 38695281 34 18201999915645939319 460360 51 18191030212098520419 46194498 28 11603082948312632032 513532 50 17917714552897108670 59755656 215 18337951195615250117 6138700 20 18340772537793211006 8509985 295 18335138687572775406 > 554.53 13.44 4.02 1.66 13.57 2.72 -0.39 -5.56 -0.81 -1.88 0.42 -1.85 -0.28 -0.69 > 1172.437 > 312.6 > 2 5 10 $$$$