44721971 -OEChem-05072412093D 54 57 0 0 0 0 0 0 0999 V2000 1.5495 -3.6027 0.1781 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6501 2.5412 1.9150 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7464 -3.7165 0.2997 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9354 0.7349 -2.6489 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2393 0.4706 1.0832 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7111 -0.8177 0.8616 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1342 0.4542 0.9940 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3733 -1.6382 0.6342 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9459 0.0180 1.1644 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1209 -1.0216 0.9103 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5364 -0.8348 0.7178 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0780 1.5517 1.3465 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4355 -0.1263 1.2280 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4058 1.3575 1.3917 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9811 1.5974 1.1637 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1190 0.3842 -0.0103 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3056 -3.0464 0.3643 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3072 1.7491 0.4668 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0699 1.4001 0.0865 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8021 -0.1582 -1.2557 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5094 1.1644 -0.7835 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3338 2.4747 1.0716 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7040 1.8738 -1.0623 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4362 0.3154 -2.4044 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7379 1.3052 -1.4290 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5624 2.6153 0.4262 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6137 -5.0057 -0.0993 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3869 1.3316 -2.3076 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7644 2.0309 -0.8242 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0629 -5.4090 -0.2688 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8436 0.0070 -3.2096 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5285 -2.0122 0.7423 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5588 -1.1706 0.6056 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6572 2.5360 1.4963 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8161 0.3818 2.1241 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7181 -1.1800 1.3576 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0820 2.1815 1.5898 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3268 1.8329 1.0496 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0738 -0.9585 -1.3525 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6772 0.6449 -1.2426 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1982 2.9327 2.0477 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4444 2.6649 -0.9871 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1917 -0.1086 -3.3740 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3622 3.1789 0.8976 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0576 -5.2194 -1.0185 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1674 -5.5607 0.7330 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8809 1.6999 -3.2020 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7236 2.1438 -1.3220 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5264 -4.8460 -1.0856 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6343 -5.1824 0.6374 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1490 -6.4779 -0.4828 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5729 -0.8556 -2.5909 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9875 0.6591 -3.4136 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1804 -0.3867 -4.1742 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 27 1 0 0 0 0 2 15 2 0 0 0 0 3 17 2 0 0 0 0 4 25 1 0 0 0 0 4 31 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 12 1 0 0 0 0 6 8 2 0 0 0 0 6 10 1 0 0 0 0 7 11 2 0 0 0 0 7 15 1 0 0 0 0 8 11 1 0 0 0 0 8 17 1 0 0 0 0 9 10 2 0 0 0 0 9 13 1 0 0 0 0 9 14 1 0 0 0 0 10 32 1 0 0 0 0 11 33 1 0 0 0 0 12 14 2 0 0 0 0 12 34 1 0 0 0 0 13 16 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 37 1 0 0 0 0 15 18 1 0 0 0 0 16 19 2 0 0 0 0 16 20 1 0 0 0 0 18 21 2 0 0 0 0 18 22 1 0 0 0 0 19 23 1 0 0 0 0 19 38 1 0 0 0 0 20 24 2 0 0 0 0 20 39 1 0 0 0 0 21 25 1 0 0 0 0 21 40 1 0 0 0 0 22 26 2 0 0 0 0 22 41 1 0 0 0 0 23 28 2 0 0 0 0 23 42 1 0 0 0 0 24 28 1 0 0 0 0 24 43 1 0 0 0 0 25 29 2 0 0 0 0 26 29 1 0 0 0 0 26 44 1 0 0 0 0 27 30 1 0 0 0 0 27 45 1 0 0 0 0 27 46 1 0 0 0 0 28 47 1 0 0 0 0 29 48 1 0 0 0 0 30 49 1 0 0 0 0 30 50 1 0 0 0 0 30 51 1 0 0 0 0 31 52 1 0 0 0 0 31 53 1 0 0 0 0 31 54 1 0 0 0 0 M END > 44721971 > 1 > 1 22 27 138 41 84 69 90 144 94 142 147 96 122 67 82 103 33 38 54 6 49 120 108 97 149 118 91 113 61 125 9 77 112 56 115 117 100 134 111 23 104 80 29 55 136 83 126 79 107 18 129 141 146 71 66 116 130 119 92 127 93 53 72 137 68 37 128 140 132 121 58 34 43 148 51 31 36 16 73 95 26 145 47 114 123 25 89 28 48 139 81 20 135 14 88 12 63 64 24 40 59 21 19 105 76 86 102 131 11 124 110 4 78 8 3 101 109 5 133 74 106 60 39 46 98 30 57 52 7 62 45 50 75 99 42 143 17 87 44 10 65 85 32 35 70 13 2 15 > 43 1 -0.43 10 -0.11 11 -0.15 12 -0.18 13 0.28 14 -0.15 15 0.57 16 -0.14 17 0.81 18 0.09 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.08 26 -0.15 27 0.28 28 -0.15 29 -0.15 3 -0.57 31 0.28 32 0.15 33 0.15 34 0.15 37 0.15 38 0.15 39 0.15 4 -0.36 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 47 0.15 48 0.15 5 0.33 6 -0.2 7 -0.24 8 -0.09 9 -0.14 > 8 > 8 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 cation 5 5 6 7 8 11 rings 6 16 19 20 23 24 28 rings 6 18 21 22 25 26 29 rings 6 5 6 9 10 12 14 rings > 31 > 0 > 0 > 0 > 0 > 0 > 1 > 6 > 02AA673300000001 > 90.149 > 40.698 > 10369192 42 18114467863720022157 105312 117 18187924040579476687 10675989 125 18412831261713343632 10693767 8 17703507709819964414 10721379 63 18269554931746782458 11135926 11 18412547596165967355 11227688 84 18272655688383002803 11578080 2 17895203169083608003 11763715 3 16772391699566029602 12173638 129 13345242701899232126 12202916 173 17846777438933792684 12422481 6 16732975436038361349 12596602 18 13254530759988724032 12661589 4 14907313370338592629 12975358 362 16734387081101784949 13257819 101 17603572037652545053 13383665 225 17968393286400277173 13540713 4 18114477673647275723 13540713 5 17915465982935526209 13782708 43 12607398906363217265 13911987 19 18410290358903118769 14040221 126 17559950086300106927 14747281 78 18268441127427882829 14950920 106 9366491717038748661 15082195 135 18194678172846970305 15163728 17 17530967964844964405 15183329 4 17132117957032104453 15475509 35 13183014112464857885 15840311 113 14346063193316866893 15950262 2 16083089370953291876 15968369 26 18409450267669348482 20567600 247 15626226822771115565 22393880 68 17987502871009809769 23559900 14 18266453209914682731 23569914 152 17125365624493383501 25025965 108 16553444824894992990 25147074 1 17844814672859224385 2838139 119 17385995221950412565 3103668 31 17906164410912808143 4015057 19 17059219322186960104 4058900 60 18260266322308768217 439807 62 15697999687127960989 44802255 64 18043548302971495758 45266715 3 18272374170582771902 46194498 28 18117544147094091111 6669772 16 18343587365159853286 6898599 12 17903361751388605260 8863177 126 12031493437380580005 > 609.51 15 5.02 2.26 14.51 10.59 -1.95 -13.51 -10.05 -7.54 0.4 -0.1 -1.11 1.14 > 1335.72 > 329.6 > 2 5 10 $$$$