51589460 -OEChem-04192416383D 56 59 0 1 0 0 0 0 0999 V2000 0.4784 -1.9723 -1.5032 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4292 -1.6169 0.4316 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1700 -1.1460 1.5079 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8762 3.4242 -0.1219 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2834 0.6310 0.4207 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9814 2.6228 -0.8211 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7316 1.0889 0.1077 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2076 -3.0942 -0.9940 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4613 -3.7159 0.1888 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9585 -4.1024 -0.2143 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6662 -2.9252 -0.8760 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8112 -2.3406 -1.9922 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5859 -2.6020 -0.5747 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3484 0.4151 1.8702 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5153 0.3141 -0.3149 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9124 -0.9716 2.1597 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0162 -1.0674 0.0909 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4381 1.6161 -0.1006 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3894 -0.6382 0.4992 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0830 1.4922 0.1602 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0551 0.7064 0.3390 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2303 2.4641 -0.3517 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7150 -1.0044 0.7317 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2328 2.3803 -0.1025 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7515 3.5152 -1.0979 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0464 1.6850 0.4116 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1216 3.5486 -1.3022 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7065 -0.0259 0.8041 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3722 1.3188 0.6441 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3271 -3.8326 -1.7970 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9969 -4.5950 0.5641 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3887 -2.9972 1.0147 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9219 -4.9463 -0.9139 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5225 -4.4354 0.6639 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8360 -2.1515 -0.1189 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6399 -3.2376 -1.2660 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6984 -3.0486 -2.8215 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2864 -1.4381 -2.3898 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0923 -2.1743 -1.4500 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1886 -3.4300 -0.1851 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3677 0.5041 2.3491 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0032 1.1799 2.3058 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2749 1.0695 -0.0787 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3425 0.3232 -1.3976 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0739 -1.0896 3.2359 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2226 -1.7616 1.8413 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3392 -1.8584 -0.2460 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9941 -1.2561 -0.3635 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7213 0.6651 0.7611 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9897 -2.0469 0.8672 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0890 0.3046 0.0395 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1220 4.2914 -1.5195 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8732 2.7460 0.3055 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5781 4.3467 -1.8784 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7384 -0.3107 0.9875 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1451 2.0798 0.7027 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 12 1 0 0 0 0 2 13 1 0 0 0 0 2 19 1 0 0 0 0 3 16 1 0 0 0 0 3 17 1 0 0 0 0 4 24 2 0 0 0 0 5 14 1 0 0 0 0 5 15 1 0 0 0 0 5 18 1 0 0 0 0 6 18 2 0 0 0 0 6 27 1 0 0 0 0 7 21 1 0 0 0 0 7 24 1 0 0 0 0 7 51 1 0 0 0 0 8 9 1 0 0 0 0 8 13 1 0 0 0 0 8 30 1 0 0 0 0 9 10 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 11 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 12 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 16 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 15 17 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 16 45 1 0 0 0 0 16 46 1 0 0 0 0 17 47 1 0 0 0 0 17 48 1 0 0 0 0 18 20 1 0 0 0 0 19 21 1 0 0 0 0 19 23 2 0 0 0 0 20 22 2 0 0 0 0 20 49 1 0 0 0 0 21 26 2 0 0 0 0 22 24 1 0 0 0 0 22 25 1 0 0 0 0 23 28 1 0 0 0 0 23 50 1 0 0 0 0 25 27 2 0 0 0 0 25 52 1 0 0 0 0 26 29 1 0 0 0 0 26 53 1 0 0 0 0 27 54 1 0 0 0 0 28 29 2 0 0 0 0 28 55 1 0 0 0 0 29 56 1 0 0 0 0 M END > 51589460 > 1 > 1 71 88 60 81 101 96 87 104 76 115 69 33 108 139 129 57 75 119 64 94 89 106 39 78 134 145 143 128 126 105 121 97 62 28 82 70 124 85 92 90 40 116 99 111 35 12 123 68 54 113 34 47 136 98 79 31 22 29 73 48 120 117 2 53 137 144 16 9 45 50 65 102 41 25 49 133 114 125 100 38 141 93 27 51 112 122 95 83 42 56 18 109 17 135 142 107 46 55 61 74 67 59 66 132 13 52 86 26 30 77 130 110 80 24 32 21 138 14 84 36 146 91 140 43 118 103 19 37 63 3 23 44 6 11 58 147 5 10 8 15 20 72 127 7 131 4 > 34 1 -0.56 12 0.28 13 0.28 14 0.37 15 0.37 16 0.28 17 0.28 18 0.41 19 0.08 2 -0.36 20 -0.15 21 0.12 22 0.09 23 -0.15 24 0.54 25 -0.15 26 -0.15 27 0.16 28 -0.15 29 -0.15 3 -0.56 4 -0.57 49 0.15 5 -0.84 50 0.15 51 0.37 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 6 -0.62 7 -0.55 8 0.28 > 9.4 > 10 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 7 donor 3 5 6 18 cation 6 1 8 9 10 11 12 rings 6 19 21 23 26 28 29 rings 6 3 5 14 15 16 17 rings 6 6 18 20 22 25 27 rings > 29 > 1 > 0 > 0 > 0 > 0 > 1 > 2 > 0313315400000001 > 98.3356 > 50.752 > 10675989 125 16393802822657523607 1100329 8 18196649811822695916 11014199 57 17762332918068583474 11488393 25 17699577948532409870 11513181 2 17489602172613296119 11828532 37 16880495932802961467 12422481 6 18342464754607070499 13140716 1 18125437768038607404 13402501 40 18408041797246296307 1361 2 18267570343877280125 138480 1 16971945196401548118 14117953 113 18411139151914678679 14840074 17 18339085989718698669 14866123 147 18340474643578748174 16112460 7 18129101298101989296 17138139 8 17340072976064644252 19591789 44 18340200766219336054 20261772 1 18412543245316597448 20764821 26 17977948986304701279 21796203 349 17974603399918035504 22113638 7 18265897045639595701 23559900 14 17689703174436341976 3052486 1 18123206846271795878 338550 245 18336263552371621740 373842 8 17977670037070214419 4403749 210 18263904593817512200 463206 1 18265334099918091657 469060 322 18267566044282577575 484989 97 18124607384359523014 5309563 4 18335142016246568673 6287921 2 17630909122234682271 6438718 38 17845647191992532878 6669772 16 17829314797535054437 9709674 26 17977659806183405740 > 558.39 10.27 5.45 1.47 3.52 1.29 -0.2 -0.75 -5.05 -0.9 2.44 -1.45 0.42 1.14 > 1188.787 > 307.8 > 2 5 10 $$$$