69378581 -OEChem-05102418003D 52 55 0 1 0 0 0 0 0999 V2000 7.2550 -0.5085 -1.0819 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2011 -1.0132 -0.2505 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7602 1.5307 -0.7107 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2448 0.2639 -0.4669 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8518 0.5469 -0.1379 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4167 -1.9172 -1.4771 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8847 1.8142 -0.4011 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4006 -0.1912 0.3987 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0699 -1.1196 -0.5617 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0118 -0.1637 0.5251 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1886 0.6579 1.1756 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4109 0.7131 1.4284 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4415 -2.4599 0.0774 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0054 0.3556 -0.9657 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8895 -0.8824 -0.7566 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5878 1.5347 2.0790 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1989 1.5622 2.2055 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1697 1.6155 -0.5995 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0306 2.6926 -0.2827 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6048 -0.6332 -1.7189 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1863 0.7126 -0.0656 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7663 2.8014 -0.9766 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9517 -0.4138 0.4230 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1611 -1.7586 -1.9451 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1402 2.8439 -0.8547 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1477 -0.1996 1.1081 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4939 -1.7139 0.2088 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8860 -1.2854 1.5791 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2320 -2.7996 0.6798 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4280 -2.5854 1.3651 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4389 -1.2939 -1.4395 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2731 0.6482 1.1088 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6425 -1.8713 -0.5627 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3400 0.7357 1.5988 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1591 -2.3205 0.8941 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9252 -3.1124 -0.6574 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5622 -2.9754 0.4761 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2014 2.1918 2.6884 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7323 2.2364 2.9178 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5188 2.4859 0.6777 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5441 3.6104 -0.1280 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8043 2.9227 -1.0251 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5948 -0.5596 -2.1499 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6562 -1.1330 -1.7102 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2374 3.6507 -1.3891 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2224 -2.5860 -2.5326 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6987 3.7300 -1.1369 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5264 0.8016 1.2994 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5709 -1.9143 -0.3298 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8162 -1.1190 2.1145 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8769 -3.8121 0.5114 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0026 -3.4309 1.7318 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 44 1 0 0 0 0 2 10 1 0 0 0 0 2 15 1 0 0 0 0 2 33 1 0 0 0 0 3 14 1 0 0 0 0 3 18 1 0 0 0 0 3 19 1 0 0 0 0 4 14 2 0 0 0 0 4 15 1 0 0 0 0 5 18 2 0 0 0 0 5 21 1 0 0 0 0 6 15 2 0 0 0 0 6 24 1 0 0 0 0 7 21 2 0 0 0 0 7 25 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 2 0 0 0 0 9 13 1 0 0 0 0 9 31 1 0 0 0 0 10 12 2 0 0 0 0 11 16 1 0 0 0 0 11 32 1 0 0 0 0 12 17 1 0 0 0 0 12 34 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 20 1 0 0 0 0 16 17 2 0 0 0 0 16 38 1 0 0 0 0 17 39 1 0 0 0 0 18 22 1 0 0 0 0 19 40 1 0 0 0 0 19 41 1 0 0 0 0 19 42 1 0 0 0 0 20 24 2 0 0 0 0 20 43 1 0 0 0 0 21 23 1 0 0 0 0 22 25 2 0 0 0 0 22 45 1 0 0 0 0 23 26 2 0 0 0 0 23 27 1 0 0 0 0 24 46 1 0 0 0 0 25 47 1 0 0 0 0 26 28 1 0 0 0 0 26 48 1 0 0 0 0 27 29 2 0 0 0 0 27 49 1 0 0 0 0 28 30 2 0 0 0 0 28 50 1 0 0 0 0 29 30 1 0 0 0 0 29 51 1 0 0 0 0 30 52 1 0 0 0 0 M END > 69378581 > 1.2 > 1 42 54 36 81 111 82 103 69 106 90 26 63 91 11 58 66 28 57 38 121 4 41 72 94 56 65 59 114 113 122 100 97 89 119 95 61 5 37 99 30 62 120 6 33 105 101 35 109 70 80 79 23 68 110 64 44 83 10 118 102 67 19 86 117 75 96 18 71 34 107 60 112 124 47 9 27 8 78 15 52 108 7 22 74 32 46 13 25 31 40 93 20 116 104 77 87 85 55 43 98 115 76 39 24 51 21 45 73 48 2 50 17 53 29 16 88 92 84 49 123 3 14 12 > 43 1 -0.68 10 0.1 11 -0.15 12 -0.15 14 0.41 15 0.72 16 -0.15 17 -0.15 18 0.41 19 0.37 2 -0.6 20 -0.15 21 0.62 22 -0.15 24 0.16 25 0.16 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.57 30 -0.15 32 0.15 33 0.4 34 0.15 38 0.15 39 0.15 4 -0.62 43 0.15 44 0.4 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.62 50 0.15 51 0.15 52 0.15 6 -0.62 7 -0.62 8 -0.14 9 0.42 > 6 > 10 1 1 acceptor 1 1 donor 1 2 donor 3 3 5 18 cation 3 5 7 21 cation 4 2 4 6 15 cation 6 23 26 27 28 29 30 rings 6 4 6 14 15 20 24 rings 6 5 7 18 21 22 25 rings 6 8 10 11 12 16 17 rings > 30 > 1 > 0 > 0 > 0 > 0 > 1 > 3 > 0422A21500000001 > 119.5251 > 50.883 > 10 15 18343299288237861042 10319926 262 18336257955654565112 10447042 23 13334735709407651314 105312 117 11024110941188980361 11475781 23 9727639405998886674 12166972 35 16226050050271474343 12218070 45 17631452457489727495 12422481 6 18201157766826343079 12440610 7 17973718074499530413 12616971 3 16200428074568750992 12758862 56 18126835012266038930 13782708 43 18341048524012934862 14068700 675 17313101999370234621 14955137 171 18343299288423165904 15183329 4 10375879575555330726 15328829 1 17096100181052300854 17913733 40 17561082505655339799 18608769 82 18411136961755936630 19611394 137 18410015446214021088 21033648 29 17916281914599286240 21315759 148 18409441488649764880 21315759 40 15123213412832639820 21458453 9 18192716858619437129 21781051 124 18271537412190830190 21792961 116 17988086574778254790 22122407 14 16702018630983760017 2303208 19 18342738503364759816 23559900 14 18191589635952123524 23569914 152 11461742948178995401 2747138 104 18335986453597294665 2838139 119 14692572121592799043 3009799 131 11241970395313694934 3178227 256 17917996058107271362 3383291 50 17749957777602163707 3882209 13 17549809432639383415 392239 28 17275106167290316339 397830 11 18412259571026766768 4073 2 18337670810958754785 4144715 1 18051416167371658308 49967989 163 17023485116953879275 50009960 94 17756707800055764403 5104073 3 18341048497720404811 > 581.63 19.87 3.12 1.77 5.72 0.48 0.35 -8.76 9.52 -3.41 -0.28 0.93 -0.04 4.26 > 1271.509 > 310.7 > 2 5 10 $$$$