46371997 -OEChem-03282414433D 57 60 0 0 0 0 0 0 0999 V2000 2.1006 3.4723 -0.1263 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.8965 -1.6511 -1.0818 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8684 2.7270 1.9444 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8324 -5.2613 0.7998 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4313 1.9937 0.2712 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7310 -0.1505 0.2969 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8425 1.1910 0.1536 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1474 0.9050 0.0451 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7984 -0.2723 -0.6669 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2969 -0.1356 0.7930 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7843 0.4961 -1.5787 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3700 0.2532 -0.8840 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5362 1.3139 1.2085 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0171 1.9386 -1.1353 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3665 -0.6311 -0.1892 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9272 -2.4927 -0.6083 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6846 -2.0661 -0.1369 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5369 2.6934 0.7563 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2281 -3.8561 -0.6287 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2447 -2.9935 0.3438 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3617 3.4435 -0.2589 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0692 -4.3530 0.3361 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3014 -4.7843 -0.1536 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0849 1.8026 0.0171 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5532 1.0567 -0.0543 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4155 0.1933 0.6214 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0715 2.0859 -0.8402 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7960 0.3590 0.5111 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8884 -0.9176 1.4705 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4522 2.2517 -0.9506 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3144 1.3882 -0.2750 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2355 -0.6976 0.8978 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5993 -0.6032 1.4971 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4344 0.4759 -2.6186 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7476 -0.0333 -1.5861 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1147 0.2033 -1.9521 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3617 1.3028 -0.6136 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9498 1.3368 2.2220 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5971 1.8775 1.2357 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1076 2.5407 -1.2335 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7635 2.3896 -1.7921 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1875 -4.2026 -1.0041 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2140 -2.6688 0.7133 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1606 3.9890 0.2530 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7420 4.1704 -0.7905 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8219 2.7435 -0.9613 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5466 -5.8428 -0.1664 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0319 1.7805 0.2756 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6297 -4.7910 1.0984 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8599 -0.0165 0.3655 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4466 2.7400 -1.4363 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4823 -0.3055 1.0294 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6926 -1.4406 1.9999 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3682 -1.6577 0.8535 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2033 -0.5312 2.2327 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8567 3.0433 -1.5747 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3894 1.5150 -0.3640 H 0 0 0 0 0 0 0 0 0 0 0 0 1 24 2 0 0 0 0 2 9 1 0 0 0 0 2 16 1 0 0 0 0 3 18 2 0 0 0 0 4 22 1 0 0 0 0 4 49 1 0 0 0 0 5 13 1 0 0 0 0 5 14 1 0 0 0 0 5 18 1 0 0 0 0 6 7 1 0 0 0 0 6 15 2 0 0 0 0 7 24 1 0 0 0 0 7 48 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 8 50 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 10 13 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 14 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 15 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 15 17 1 0 0 0 0 16 17 2 0 0 0 0 16 19 1 0 0 0 0 17 20 1 0 0 0 0 18 21 1 0 0 0 0 19 23 2 0 0 0 0 19 42 1 0 0 0 0 20 22 2 0 0 0 0 20 43 1 0 0 0 0 21 44 1 0 0 0 0 21 45 1 0 0 0 0 21 46 1 0 0 0 0 22 23 1 0 0 0 0 23 47 1 0 0 0 0 25 26 1 0 0 0 0 25 27 2 0 0 0 0 26 28 2 0 0 0 0 26 29 1 0 0 0 0 27 30 1 0 0 0 0 27 51 1 0 0 0 0 28 31 1 0 0 0 0 28 52 1 0 0 0 0 29 53 1 0 0 0 0 29 54 1 0 0 0 0 29 55 1 0 0 0 0 30 31 2 0 0 0 0 30 56 1 0 0 0 0 31 57 1 0 0 0 0 M END > 46371997 > 0.8 > 10 55 151 144 56 147 9 26 107 163 119 38 101 41 182 122 128 71 198 175 35 89 28 130 27 64 126 103 112 154 23 93 39 164 158 44 78 91 61 127 162 49 60 160 96 148 132 59 34 146 68 100 37 66 29 72 152 40 157 2 80 190 22 173 74 95 121 136 161 134 129 141 24 58 168 20 57 138 184 188 185 142 75 143 8 192 177 105 54 131 99 111 180 145 67 140 172 16 137 63 176 118 18 120 79 77 88 53 43 123 196 62 73 116 25 51 87 102 179 165 197 156 114 155 31 17 174 110 170 90 108 193 135 45 85 12 125 183 106 167 14 178 109 48 65 166 195 150 30 117 15 70 7 19 82 5 46 36 97 124 139 83 4 169 181 113 191 94 171 92 42 194 33 6 186 84 3 13 1 69 32 115 187 104 133 81 153 50 159 47 52 149 86 21 98 76 199 11 189 > 39 1 -0.38 12 0.06 13 0.3 14 0.3 15 0.3 16 0.08 17 0.09 18 0.57 19 -0.15 2 -0.36 20 -0.15 21 0.06 22 0.08 23 -0.15 24 0.5 25 0.12 26 -0.14 27 -0.15 28 -0.15 29 0.14 3 -0.57 30 -0.15 31 -0.15 4 -0.53 42 0.15 43 0.15 47 0.15 48 0.37 49 0.45 5 -0.66 50 0.37 51 0.15 52 0.15 56 0.15 57 0.15 6 -0.51 7 -0.37 8 -0.55 9 0.28 > 6.4 > 11 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 donor 1 6 acceptor 1 7 donor 1 8 donor 6 16 17 19 20 22 23 rings 6 2 9 12 15 16 17 rings 6 25 26 27 28 30 31 rings 6 5 9 10 11 13 14 rings > 31 > 0 > 0 > 1 > 0 > 0 > 1 > 15 > 02C3949D0000000A > 114.0901 > 55.899 > 10906281 52 18342466941410185764 10940486 97 18189338042809169196 12107183 9 18335410232970492626 12788726 201 18122895684318461819 13540713 5 18127391377696615215 14150023 24 18335698295757057129 14251757 5 18337669836560250432 14251764 75 18408885109943643122 14347332 77 18051690246256852270 14400156 96 18051411774180238745 14790565 3 18337669720158361396 14866123 147 18267305507197990819 15021287 119 17095798919382543564 15183329 4 18335695066432521044 15230672 131 18335704928141721118 15250474 111 18116696599902589530 15400415 2 18335696191956116780 15439362 3 18268149755765009662 15664445 248 17553492379368266863 15890870 6 18411419475777837469 15927050 60 18413107243016134271 16990350 14 17837219181520233576 21120745 212 17471315297114671309 21133410 171 16898995276176069178 21703447 108 17621870320620834512 21756936 100 18273215309504141381 23559900 14 17833820952197791556 3411729 13 18265053527179795331 350125 39 18337106886343351251 38695281 34 18337389344534964739 4073 2 18268428113677014840 5385378 56 18267591195727263297 57527306 92 16199613332848757619 59755656 520 18412261757465781357 6034566 193 18408882923626051803 7226269 152 17989490714475586040 9896288 288 18340216275578740483 > 604.28 15.95 6.19 1.19 18.59 8.13 -0.13 -19.12 -1.23 -6.01 -0.46 -0.84 -0.37 -2.55 > 1289.95 > 338.1 > 2 5 10 $$$$