53092407 -OEChem-03292407053D 52 55 0 0 0 0 0 0 0999 V2000 2.8255 0.0082 -1.5527 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.7222 -1.5656 0.8275 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3381 -4.1747 0.9511 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3637 3.0285 0.5916 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2341 2.9270 -1.0785 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9575 -2.1958 -0.2297 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7310 -1.4386 -0.6403 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1791 1.0127 -0.1989 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2985 -2.5581 0.0418 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1930 -2.6897 0.1507 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0121 -1.3181 -0.7385 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9911 -1.1689 0.4818 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2289 0.1072 -0.0288 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5875 -3.3360 0.4628 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2602 -1.8233 -0.4794 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1114 -3.4847 0.5826 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3863 -0.6808 -1.1692 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5834 -0.4034 -0.2079 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5250 0.4900 -0.3737 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0495 -2.0623 0.6475 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3456 -1.6795 0.3027 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6510 -0.0242 -1.5898 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9700 0.0049 -0.5756 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2388 2.3219 -0.6922 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8781 2.9831 -0.7232 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0034 2.9913 0.7313 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8212 3.5233 -0.2656 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5728 2.4214 1.8699 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2084 3.4852 -0.1239 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9599 2.3834 2.0118 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7777 2.9154 1.0147 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4739 -3.5945 0.7030 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6095 -2.7746 -0.8625 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0732 -2.4409 -0.1241 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7363 -4.3528 1.1124 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7814 1.4615 -0.7717 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8814 -3.0564 1.0525 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1610 -2.3846 0.4405 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2614 0.6677 0.0751 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7289 0.9789 -1.1579 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5261 -0.5960 -1.2633 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6981 0.0630 -2.6802 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3737 0.6876 0.1788 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9797 0.5049 -1.5500 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6399 -0.8585 -0.6494 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9861 4.0007 -1.1144 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2558 2.3876 -1.4042 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4164 3.9974 -1.1548 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9405 2.0040 2.6487 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8457 3.9029 -0.8980 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4033 1.9384 2.8977 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8577 2.8850 1.1245 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 17 1 0 0 0 0 2 10 1 0 0 0 0 2 12 1 0 0 0 0 3 14 2 0 0 0 0 4 25 1 0 0 0 0 4 26 1 0 0 0 0 5 24 2 0 0 0 0 6 11 1 0 0 0 0 6 14 1 0 0 0 0 6 15 1 0 0 0 0 7 9 1 0 0 0 0 7 11 2 0 0 0 0 8 13 1 0 0 0 0 8 24 1 0 0 0 0 8 39 1 0 0 0 0 9 10 1 0 0 0 0 9 16 2 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 12 13 2 0 0 0 0 12 20 1 0 0 0 0 13 19 1 0 0 0 0 14 16 1 0 0 0 0 15 17 2 0 0 0 0 15 34 1 0 0 0 0 16 35 1 0 0 0 0 17 22 1 0 0 0 0 18 19 2 0 0 0 0 18 21 1 0 0 0 0 18 23 1 0 0 0 0 19 36 1 0 0 0 0 20 21 2 0 0 0 0 20 37 1 0 0 0 0 21 38 1 0 0 0 0 22 40 1 0 0 0 0 22 41 1 0 0 0 0 22 42 1 0 0 0 0 23 43 1 0 0 0 0 23 44 1 0 0 0 0 23 45 1 0 0 0 0 24 25 1 0 0 0 0 25 46 1 0 0 0 0 25 47 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 27 29 1 0 0 0 0 27 48 1 0 0 0 0 28 30 2 0 0 0 0 28 49 1 0 0 0 0 29 31 2 0 0 0 0 29 50 1 0 0 0 0 30 31 1 0 0 0 0 30 51 1 0 0 0 0 31 52 1 0 0 0 0 M END > 53092407 > 1.2 > 1 106 73 154 46 115 147 111 98 60 50 21 84 22 117 107 135 14 34 155 49 136 122 62 2 78 93 153 118 64 113 10 108 170 141 171 131 39 37 97 70 52 163 151 109 61 158 83 29 43 8 177 54 80 101 81 92 176 143 13 145 71 55 51 11 35 94 104 128 31 164 152 86 41 89 112 102 27 6 44 23 175 125 169 48 16 172 47 166 105 45 156 110 72 95 126 25 32 119 116 58 7 138 161 40 68 18 100 9 137 146 149 12 157 57 144 121 30 142 63 5 162 87 129 127 36 150 67 134 76 15 38 140 114 174 56 90 130 74 66 133 132 42 88 124 33 139 91 59 167 79 28 165 103 20 123 173 168 24 160 17 19 120 99 96 3 159 75 77 53 85 65 4 26 148 69 82 > 42 1 -0.24 10 0.42 11 0.65 12 0.08 13 0.12 14 0.62 15 -0.04 16 -0.14 17 -0.04 18 -0.14 19 -0.15 2 -0.36 20 -0.15 21 -0.15 22 0.14 23 0.14 24 0.57 25 0.34 26 0.08 27 -0.15 28 -0.15 29 -0.15 3 -0.57 30 -0.15 31 -0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.37 4 -0.36 48 0.15 49 0.15 5 -0.57 50 0.15 51 0.15 52 0.15 6 -0.23 7 -0.62 8 -0.55 9 0.03 > 8 > 9 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 8 donor 5 1 6 11 15 17 rings 6 12 13 18 19 20 21 rings 6 26 27 28 29 30 31 rings 6 6 7 9 11 14 16 rings > 31 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 032A203700000001 > 94.5784 > 45.76 > 10864689 126 18411984620079024719 114674 6 18340203098065084264 12156800 1 15939192783332202980 13402501 40 18340208599897013324 13617811 41 18187366579858823109 14725015 67 18337103484312099176 14931854 50 18337685126416841764 14932702 115 17981884142979723432 15351339 4 18263085418915561434 16067689 134 17766292972663934081 17093844 170 18267868478795092576 20642791 35 18410571782682612851 20764821 26 18265892639129965164 21344244 246 18195511818264238647 23352939 185 18270967847749843835 23559900 14 18261677060188877589 238918 7 18055336188449891856 3298306 158 18126564759078127001 4093350 32 17489599986964720485 484989 97 18264787608780437126 508706 21 17834963344373200350 5265222 85 17689160431888070645 532947 4 18339640174303154411 5776283 40 18191883425418392356 6823239 73 18411412912550325112 > 603.39 11.9 5.78 1.35 13.6 0.35 -0.2 -1.51 2.63 -5.33 -1.48 -1.46 0.58 1.9 > 1296.532 > 333.4 > 2 5 10 $$$$