44825554 -OEChem-03292401443D 80 84 0 0 0 0 0 0 0999 V2000 8.0772 -2.4140 -1.4788 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4748 1.7433 0.1914 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.4761 -0.1377 -0.5560 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4751 2.4341 -1.2617 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9767 -1.3589 0.2743 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.2093 -1.7843 0.5202 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1082 0.2039 1.3312 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0530 1.5871 0.2570 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.9150 -2.3684 0.8118 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6415 -3.8209 0.5522 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9788 -2.7703 -0.2898 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2913 -0.7601 -0.3121 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1908 0.5430 -1.1069 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5427 -1.5533 -0.6914 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4565 1.3848 -0.9663 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8058 -0.7081 -0.5480 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4344 -0.2376 1.0768 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7053 0.5916 -1.3415 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0681 -1.5873 -0.5631 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7589 -2.1573 0.1190 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9364 -0.3834 1.3708 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5375 -1.2593 -0.0589 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7384 0.5518 1.2190 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3536 -2.4016 1.1779 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2957 0.6961 0.8046 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3794 -0.6497 -0.2962 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1980 -0.0259 -0.8703 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8274 0.8029 1.2745 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1993 0.4778 -0.0368 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0638 0.0686 -2.2555 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0663 1.0759 -0.5884 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9309 0.6669 -2.8072 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2662 0.1668 1.8621 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6583 2.0290 0.6314 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9321 1.1703 -1.9737 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6981 1.9831 1.1632 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5288 0.7570 1.8067 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6044 2.6192 0.5757 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0482 2.6138 1.1034 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8666 2.2109 -0.1206 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4755 -1.9588 1.7164 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0278 -4.3545 1.2676 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4065 -4.4257 0.0813 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9194 -2.6004 -0.1401 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2972 -2.7202 -1.3235 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4136 -0.5496 0.7530 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0214 0.3216 -2.1691 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3273 1.1325 -0.7779 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6272 -2.4495 -0.0643 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4806 -1.9058 -1.7294 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3802 2.2742 -1.6018 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5456 1.7380 0.0685 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9728 -0.4774 0.5114 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6744 -1.2822 -0.8898 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2587 -0.7688 2.0220 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5974 1.2024 -1.1632 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6832 0.3631 -2.4142 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8443 -2.8378 -0.7340 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6544 -2.7734 1.0199 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8615 -0.9515 2.3056 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8281 0.2360 1.4417 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6317 -1.8759 -0.1027 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6083 -0.7377 -1.0228 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9013 1.1845 0.3365 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6808 1.2247 2.0831 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1161 -2.5724 2.2321 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.2381 -1.7627 1.1119 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5698 -3.3546 0.6872 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1381 -0.6926 1.8121 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3084 0.4269 1.0444 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8335 -0.3225 -2.9159 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8271 0.7391 -3.8861 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1484 -0.7892 2.3659 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4561 2.5800 0.1534 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0859 1.6181 -2.4751 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3737 0.2509 2.2663 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7243 3.5739 0.0701 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2346 1.4716 1.2513 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9531 3.7075 1.0761 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5898 2.4041 2.0340 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 2 0 0 0 0 2 25 2 0 0 0 0 3 26 2 0 0 0 0 4 40 2 0 0 0 0 5 19 1 0 0 0 0 5 20 1 0 0 0 0 5 21 1 0 0 0 0 6 9 1 0 0 0 0 6 24 1 0 0 0 0 6 26 1 0 0 0 0 7 25 1 0 0 0 0 7 28 1 0 0 0 0 7 69 1 0 0 0 0 8 31 1 0 0 0 0 8 40 1 0 0 0 0 8 78 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 41 1 0 0 0 0 10 11 1 0 0 0 0 10 42 1 0 0 0 0 10 43 1 0 0 0 0 11 44 1 0 0 0 0 11 45 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 19 1 0 0 0 0 12 46 1 0 0 0 0 13 15 1 0 0 0 0 13 47 1 0 0 0 0 13 48 1 0 0 0 0 14 16 1 0 0 0 0 14 49 1 0 0 0 0 14 50 1 0 0 0 0 15 18 1 0 0 0 0 15 51 1 0 0 0 0 15 52 1 0 0 0 0 16 18 1 0 0 0 0 16 53 1 0 0 0 0 16 54 1 0 0 0 0 17 22 1 0 0 0 0 17 23 1 0 0 0 0 17 25 1 0 0 0 0 17 55 1 0 0 0 0 18 56 1 0 0 0 0 18 57 1 0 0 0 0 20 22 1 0 0 0 0 20 58 1 0 0 0 0 20 59 1 0 0 0 0 21 23 1 0 0 0 0 21 60 1 0 0 0 0 21 61 1 0 0 0 0 22 62 1 0 0 0 0 22 63 1 0 0 0 0 23 64 1 0 0 0 0 23 65 1 0 0 0 0 24 66 1 0 0 0 0 24 67 1 0 0 0 0 24 68 1 0 0 0 0 26 27 1 0 0 0 0 27 29 2 0 0 0 0 27 30 1 0 0 0 0 28 33 2 0 0 0 0 28 34 1 0 0 0 0 29 31 1 0 0 0 0 29 70 1 0 0 0 0 30 32 2 0 0 0 0 30 71 1 0 0 0 0 31 35 2 0 0 0 0 32 35 1 0 0 0 0 32 72 1 0 0 0 0 33 37 1 0 0 0 0 33 73 1 0 0 0 0 34 38 2 0 0 0 0 34 74 1 0 0 0 0 35 75 1 0 0 0 0 36 37 2 0 0 0 0 36 38 1 0 0 0 0 36 39 1 0 0 0 0 37 76 1 0 0 0 0 38 77 1 0 0 0 0 39 40 1 0 0 0 0 39 79 1 0 0 0 0 39 80 1 0 0 0 0 M END > 44825554 > 1.4 > 1 14 159 178 101 115 66 174 146 167 140 57 63 145 104 28 80 109 149 142 148 175 56 84 158 94 58 103 143 131 105 116 106 147 137 119 32 161 151 98 99 26 160 162 69 171 169 47 135 90 78 124 127 163 129 74 168 157 177 73 154 173 130 34 91 43 102 136 18 123 153 165 120 67 125 89 172 37 36 23 52 118 112 117 133 128 100 92 132 39 62 97 164 155 49 181 81 38 46 107 144 68 65 29 70 45 139 150 60 71 22 64 35 95 27 93 77 9 7 122 79 170 48 55 76 41 113 85 166 86 126 138 87 114 134 15 8 40 44 121 13 141 152 19 111 72 82 51 31 110 96 4 53 17 61 83 88 25 156 179 176 20 59 21 180 12 54 6 5 24 11 75 108 2 50 33 16 30 42 3 10 > 48 1 -0.57 10 -0.2 11 -0.2 12 0.06 17 0.06 19 0.57 2 -0.57 20 0.3 21 0.3 24 0.3 25 0.57 26 0.54 27 0.09 28 0.12 29 -0.15 3 -0.57 30 -0.15 31 0.12 32 -0.15 33 -0.15 34 -0.15 35 -0.15 36 -0.14 37 -0.15 38 -0.15 39 0.2 4 -0.57 40 0.57 41 0.1 42 0.1 43 0.1 44 0.1 45 0.1 5 -0.66 6 -0.51 69 0.37 7 -0.55 70 0.15 71 0.15 72 0.15 73 0.15 74 0.15 75 0.15 76 0.15 77 0.15 78 0.37 8 -0.55 9 0.05 > 15 > 10 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 7 donor 1 8 donor 6 12 13 14 15 16 18 rings 6 27 29 30 31 32 35 rings 6 28 33 34 36 37 38 rings 6 5 17 20 21 22 23 rings > 40 > 0 > 0 > 0 > 0 > 0 > 1 > 4 > 02ABFBD200000001 > 109.0818 > 50.748 > 10625338 86 8862946091648192095 11456790 92 11455882581795376506 11621639 254 14779542375771161767 12013929 94 18343024381010106968 12539745 222 16774078441451607705 12539747 363 15267337422818801651 12559415 141 16773804693073297830 131240 100 18333732455335509336 15064986 266 18273215279302629993 15274700 208 12540703664318737311 15461852 350 18334576828525612888 15510800 12 18202286892359360519 15538507 64 9150910364195368519 15538507 75 13398639354983390863 17852330 162 18188212117153289916 1818759 1 17489867124855488636 20105231 36 17561359582479674116 20580484 106 10952047844685847764 20982279 24 18059584576256113983 21867018 265 18186236234443881783 21927370 108 17418376891797926305 22149856 69 12031785873545768416 23576562 1 16443643383553320325 23729398 52 17988356096366025152 306946 40 12757150190757547214 4461854 278 17131829876010480758 45377200 153 18272928340869218058 4760202 170 14923951150552063462 5028188 123 18335422327366847865 54039377 194 18060135431792483461 54583773 228 18408045130652659716 54728670 133 16056608596094259777 636775 8 18410856564520351961 6673363 416 16732701641297132645 999808 66 18273206513880533069 > 779.78 49.8 3.17 1.84 50.34 1.34 0.63 28.8 20.95 -5.59 -0.46 -1.88 -0.45 2.71 > 1654.157 > 431.5 > 2 5 10 $$$$