68828159 -OEChem-05102411483D 48 51 0 0 0 0 0 0 0999 V2000 -2.2935 1.1708 2.4884 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1090 -0.2615 2.3930 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6683 -0.1666 0.8357 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8860 0.7058 0.0214 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2159 0.9908 0.3840 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0350 -3.3777 1.0168 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6659 1.0819 -0.8949 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7062 0.1062 0.4001 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4856 -0.9775 -0.4225 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4168 -0.0046 -1.0508 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5638 -1.0486 -1.3379 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3433 -1.8410 -0.3144 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5030 1.8307 0.5697 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6489 0.4562 -1.5992 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8778 0.5706 1.4774 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6640 2.2609 0.0494 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2465 1.5422 -1.0720 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4567 -1.9931 -1.3746 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3695 0.3768 1.4705 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0901 -2.5492 0.8494 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5924 1.0150 0.0617 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6405 -2.8367 -1.2406 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0302 1.6879 -1.0791 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5126 0.3645 0.8838 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3079 1.0594 -0.5757 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8050 -3.5002 -0.0354 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3879 1.7101 -1.3979 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8702 0.3866 0.5652 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7286 0.4921 -0.1975 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0520 0.7482 -0.8739 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7074 -1.7800 -2.1224 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0365 2.3502 1.3949 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0949 -0.0704 -2.4361 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1770 3.1324 0.4373 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1841 1.9099 -1.4746 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6028 -1.4591 -2.3102 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7485 -2.4898 1.7116 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3898 1.4885 -0.2649 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3459 -2.9686 -2.0529 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3234 2.1981 -1.7285 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2412 -0.1775 1.7799 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6455 -4.1684 0.1203 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7149 2.2381 -2.2901 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5228 -0.1396 1.2479 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9044 1.5934 -1.7420 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2262 1.8250 -0.9533 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0481 0.3036 -1.8730 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8602 0.3011 -0.2885 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 2 0 0 0 0 2 19 2 0 0 0 0 3 29 2 0 0 0 0 4 8 1 0 0 0 0 4 10 1 0 0 0 0 4 13 1 0 0 0 0 5 19 1 0 0 0 0 5 21 1 0 0 0 0 5 38 1 0 0 0 0 6 20 1 0 0 0 0 6 26 2 0 0 0 0 7 25 1 0 0 0 0 7 29 1 0 0 0 0 7 45 1 0 0 0 0 8 9 2 0 0 0 0 8 15 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 10 11 2 0 0 0 0 10 14 1 0 0 0 0 11 31 1 0 0 0 0 12 18 1 0 0 0 0 12 20 2 0 0 0 0 13 16 2 0 0 0 0 13 32 1 0 0 0 0 14 17 2 0 0 0 0 14 33 1 0 0 0 0 15 19 1 0 0 0 0 16 17 1 0 0 0 0 16 34 1 0 0 0 0 17 35 1 0 0 0 0 18 22 2 0 0 0 0 18 36 1 0 0 0 0 20 37 1 0 0 0 0 21 23 2 0 0 0 0 21 24 1 0 0 0 0 22 26 1 0 0 0 0 22 39 1 0 0 0 0 23 27 1 0 0 0 0 23 40 1 0 0 0 0 24 28 2 0 0 0 0 24 41 1 0 0 0 0 25 27 2 0 0 0 0 25 28 1 0 0 0 0 26 42 1 0 0 0 0 27 43 1 0 0 0 0 28 44 1 0 0 0 0 29 30 1 0 0 0 0 30 46 1 0 0 0 0 30 47 1 0 0 0 0 30 48 1 0 0 0 0 M END > 68828159 > 0.8 > 1 120 73 20 126 85 125 131 33 96 35 94 47 44 117 105 109 3 55 60 11 124 40 43 88 37 75 99 14 68 71 106 56 9 74 130 2 103 93 59 118 42 16 22 5 81 112 89 97 108 95 111 119 102 58 21 7 65 6 67 4 49 80 114 63 107 46 48 12 53 87 61 57 66 38 8 13 110 122 113 121 116 50 69 132 17 10 128 64 127 104 34 51 45 52 15 39 86 25 134 100 23 79 32 129 82 91 24 135 115 98 18 76 28 137 83 84 92 36 26 31 41 133 90 30 29 136 77 27 123 70 54 78 101 72 19 62 > 45 1 -0.57 10 -0.2 11 -0.15 12 0.05 13 -0.18 14 -0.11 15 0.65 16 -0.15 17 -0.15 18 -0.15 19 0.63 2 -0.57 20 0.16 21 0.12 22 -0.15 23 -0.15 24 -0.15 25 0.12 26 0.16 27 -0.15 28 -0.15 29 0.57 3 -0.57 30 0.06 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.37 39 0.15 4 0.33 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.37 5 -0.55 6 -0.62 7 -0.55 8 -0.24 9 -0.05 > 7 > 11 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 cation 1 5 donor 1 6 acceptor 1 7 donor 5 4 8 9 10 11 rings 6 21 23 24 25 27 28 rings 6 4 10 13 14 16 17 rings 6 6 12 18 20 22 26 rings > 30 > 0 > 0 > 0 > 0 > 0 > 1 > 6 > 041A3BFF00000001 > 88.7745 > 55.926 > 10165383 225 18410572873673150925 105312 117 18261680349738161335 10674148 151 16271930394339980089 11135609 99 8934127366577514969 11315181 36 17775292703096225448 11578080 2 18043558061358959163 12422481 6 17760893317681094003 12788726 201 18201721708775272744 13257819 101 17676478411627610245 133893 2 18123762958679713667 13540713 5 17557710158038627731 13947920 75 16630249130223831121 14400156 162 11242789454183755644 14713325 29 18262243343248066451 14840074 17 18259983761074641706 14931854 50 17846498101864254676 14955137 171 12107792860946039735 15163728 17 18114477703347399903 15183329 4 18335135393428064876 15276724 80 17458058275482579092 15439362 3 18264209106275644127 18608769 82 18270683194661286383 19309040 13 16228329380904564916 19315092 285 13901361274371468636 19489759 90 17632865226360865680 20511986 3 18337946909543746352 20554085 129 17988066817010373248 20721686 146 15936957540944615623 21298829 104 18340488872298887348 21344244 246 18272932687307543799 22393880 68 17417513796865821701 22907989 373 17831871509544850439 23559900 14 17417801911461383584 244849 19 17461748124693190425 249057 3 18410295848240633660 2838139 119 18113614586646444357 3383291 50 18130228284736251998 3633792 109 18270964540350848876 4015057 19 16845011341945912840 4017518 198 18060144237367238270 4058900 60 18261112933045431275 474 4 18335135359136956575 5085150 59 17918267645905827838 513532 50 15553009231718765619 5265222 85 18198345250864295204 559249 180 18410013269235294470 59521270 166 18334295328396290316 6328613 192 18336267959483256468 6669772 16 17676768677938821531 7226269 152 18060144253855535800 9981440 41 18341901808949168267 > 579.85 15.37 3.03 1.72 18.82 3.19 -0.55 -11.28 5.65 -1.14 0.21 -0.74 -0.1 -0.89 > 1285.233 > 306.9 > 2 5 10 $$$$