17756767 -OEChem-10111913533D 54 56 0 1 0 0 0 0 0999 V2000 -2.7151 2.4892 -1.2234 P 0 0 2 0 0 0 0 0 0 0 0 0 -4.1623 0.1416 -0.1979 P 0 0 1 0 0 0 0 0 0 0 0 0 0.9194 1.2464 0.7532 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8998 3.7584 2.0640 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0942 2.9121 0.6831 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2732 1.8334 -0.8947 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0966 -2.9922 0.4242 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8108 -0.6465 0.2154 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6867 1.2012 -1.3225 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3698 -0.6198 2.6246 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6989 -0.3170 1.1537 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7281 -2.4561 1.8863 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5839 2.9651 -2.7639 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1803 3.5505 -0.2696 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0985 -4.2503 -0.0319 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0167 -0.9398 -1.0453 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8591 -2.9799 -2.5137 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9078 0.7566 0.9510 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7727 0.1050 -0.0995 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2794 -1.6415 -0.6734 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7278 3.4717 0.6764 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8217 2.5434 0.1925 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4848 2.6052 0.5269 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3553 1.2007 0.7282 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1373 2.6794 -0.8612 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9672 -0.5913 0.2000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0026 -0.2701 -1.1943 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5932 -1.8483 1.9393 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8772 -1.7561 1.1086 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3837 -2.1552 1.0622 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3132 -1.2734 -2.0178 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7093 -3.3489 0.1851 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0638 -3.3222 -0.4900 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5448 -2.0513 -1.7754 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6929 4.4225 0.1371 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8567 2.5529 -0.9036 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2739 2.8233 1.2870 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7064 1.0388 1.7545 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5466 2.3539 -1.6483 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4265 3.7124 -1.0851 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1567 4.3227 2.3384 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7251 2.2280 0.4016 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0955 0.2823 -1.3880 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6967 -2.6374 2.6951 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7245 -1.5987 1.7852 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1282 -1.3009 0.4308 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1335 -2.1558 -0.4772 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6867 -1.5390 -2.8604 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0431 -2.6111 -1.3222 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2795 -4.3165 -0.8922 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1533 -0.4437 3.1728 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5001 -2.5676 1.3054 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3074 2.3104 -3.4400 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9417 -0.7255 -1.2915 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 9 1 0 0 0 0 1 13 1 0 0 0 0 1 14 2 0 0 0 0 2 8 1 0 0 0 0 2 9 1 0 0 0 0 2 16 1 0 0 0 0 2 18 2 0 0 0 0 3 23 1 0 0 0 0 3 24 1 0 0 0 0 4 21 1 0 0 0 0 4 41 1 0 0 0 0 5 22 1 0 0 0 0 5 42 1 0 0 0 0 6 25 1 0 0 0 0 7 29 1 0 0 0 0 7 33 1 0 0 0 0 8 29 1 0 0 0 0 10 28 1 0 0 0 0 10 51 1 0 0 0 0 11 26 2 0 0 0 0 12 30 1 0 0 0 0 12 52 1 0 0 0 0 13 53 1 0 0 0 0 15 32 2 0 0 0 0 16 54 1 0 0 0 0 17 34 2 0 0 0 0 19 24 1 0 0 0 0 19 26 1 0 0 0 0 19 27 1 0 0 0 0 20 26 1 0 0 0 0 20 34 1 0 0 0 0 20 47 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 21 35 1 0 0 0 0 22 24 1 0 0 0 0 22 36 1 0 0 0 0 23 25 1 0 0 0 0 23 37 1 0 0 0 0 24 38 1 0 0 0 0 25 39 1 0 0 0 0 25 40 1 0 0 0 0 27 31 2 0 0 0 0 27 43 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 28 44 1 0 0 0 0 29 45 1 0 0 0 0 30 32 1 0 0 0 0 30 46 1 0 0 0 0 31 34 1 0 0 0 0 31 48 1 0 0 0 0 32 33 1 0 0 0 0 33 49 1 0 0 0 0 33 50 1 0 0 0 0 M END > 17756767 > 1.4 > 2 108 100 83 118 167 158 111 134 39 177 95 65 53 107 62 141 41 72 96 93 186 29 52 150 69 183 101 178 10 123 91 21 184 66 92 1 71 105 76 191 173 9 157 38 142 113 169 145 161 81 67 153 164 78 35 50 165 40 43 98 136 82 147 138 149 143 168 44 179 56 127 37 132 55 152 146 180 106 14 133 18 131 148 112 90 159 125 80 155 140 28 60 137 5 20 189 51 26 182 117 36 25 73 160 110 119 172 87 156 122 139 89 11 109 120 63 129 16 27 190 130 88 128 151 181 126 163 154 33 176 170 166 7 77 94 48 114 30 104 45 49 58 8 68 32 19 185 75 135 79 144 103 31 4 17 74 47 13 171 84 188 115 116 34 6 99 24 42 102 70 57 187 174 97 3 124 121 22 59 46 12 23 54 61 15 64 85 86 162 175 > 43 1 1.51 10 -0.68 11 -0.57 12 -0.68 13 -0.77 14 -0.7 15 -0.57 16 -0.77 17 -0.57 18 -0.7 19 -0.47 2 1.51 20 -0.49 21 0.28 22 0.28 23 0.28 24 0.58 25 0.28 26 0.69 27 -0.04 28 0.28 29 0.56 3 -0.56 30 0.34 31 -0.14 32 0.45 33 0.34 34 0.62 4 -0.68 41 0.4 42 0.4 43 0.15 47 0.37 48 0.15 5 -0.68 51 0.4 52 0.4 53 0.5 54 0.5 6 -0.55 7 -0.56 8 -0.55 9 -0.54 > 10 > 21 1 10 acceptor 1 10 donor 1 11 acceptor 1 12 acceptor 1 12 donor 1 13 acceptor 1 14 acceptor 1 15 acceptor 1 16 acceptor 1 17 acceptor 1 18 acceptor 1 20 donor 1 3 acceptor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 7 acceptor 5 3 21 22 23 24 rings 6 19 20 26 27 31 34 rings 6 7 28 29 30 32 33 rings > 34 > 7 > 0 > 0 > 0 > 0 > 1 > 21 > 010EF25F00000002 > 38.7921 > 106.643 > 108634 29 18409165485435073734 11285246 1 17335083169413398566 11828532 37 18042403707109793979 12100795 323 18124311867962732637 12156800 1 17262655245661554814 12422481 6 18125702729657473544 12633257 1 18413110584267737384 12712778 12 18116141187294831066 13402501 40 18409163346193285061 13617811 41 17532090484951007501 13642711 20 18123739872961563559 14114211 68 17321859372935332223 14251757 17 18341048523474416458 14725015 67 18334004000221159747 18336668 15 17027385991325680818 20764821 26 18263083373782686663 21285901 2 18191298480372399829 22907989 373 17759284771320202886 23536364 44 17906752305518703206 238918 7 18196923590439746672 3298306 158 18117832205907402837 35225 105 17608892629863518631 463206 1 17543911204883498784 508706 21 18334576802745207759 > 603.53 8.52 5.7 2.1 0.88 0.49 0.3 -0.24 1.59 -0.03 0.25 -0.29 -0.17 3.66 > 1236.421 > 348.4 > 2 5 10 $$$$