54646726 -OEChem-03292402193D 68 72 0 1 0 0 0 0 0999 V2000 5.6954 -0.7464 -0.4812 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.2738 -3.1262 1.4581 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.7966 1.6943 -0.6890 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4795 -0.7924 -0.5964 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6414 3.0493 -2.2285 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1093 2.7870 2.4651 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2776 -4.1559 1.6523 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1859 -2.0209 2.3929 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8931 0.6406 -2.0064 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2681 -3.8735 1.2802 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8923 3.7970 0.5240 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4739 0.0050 1.4867 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.4862 0.3048 0.3576 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5337 1.1800 1.7378 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1850 1.6337 -0.3590 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9176 1.7297 0.4406 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8242 -1.2185 0.9525 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4557 -1.6130 -0.2132 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4162 3.1573 0.6246 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9759 1.8001 -1.6510 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7697 -1.9544 1.4675 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0656 -2.7404 -0.9118 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3549 -3.0956 0.7765 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0751 3.2116 1.3276 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9997 -3.4865 -0.4072 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2628 3.9789 0.9440 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5385 -2.4489 -0.1556 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1208 2.7996 0.5880 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1061 -1.1555 -0.4484 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1797 -3.2083 -1.1343 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7782 2.7606 -0.6416 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2604 1.7422 1.4871 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3147 -0.6216 -1.7200 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3881 -2.6743 -2.4060 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9558 -1.3810 -2.6988 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5753 1.6647 -0.9721 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0573 0.6463 1.1568 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7148 0.6076 -0.0728 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1394 1.1231 -3.3264 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0094 -0.2511 2.4091 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5022 0.3521 0.7699 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1166 1.9678 2.2333 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7407 0.9013 2.4414 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4113 2.4848 0.2966 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0695 1.0953 0.1631 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1265 3.7609 1.2023 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3547 3.6482 -0.3548 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7160 1.0271 -2.3813 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0530 1.7726 -1.4596 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3100 -1.6524 2.4018 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5666 -3.0392 -1.8259 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6736 -4.3749 -0.9426 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1592 3.1351 -3.0471 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2582 -4.8542 0.9707 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6537 4.0982 -0.4160 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2918 4.1590 2.0252 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6380 4.8878 0.4601 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6185 -0.5468 0.3067 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5184 -4.2200 -0.9304 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6744 3.5763 -1.3522 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7552 1.7590 2.4489 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8864 -3.2668 -3.1678 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1502 -1.0286 -3.7059 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0793 1.6466 -1.9349 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1548 -0.1716 1.8661 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7412 2.1419 -3.3763 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6033 0.5327 -4.0771 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2121 1.1890 -3.5375 H 0 0 0 0 0 0 0 0 0 0 0 0 1 38 1 0 0 0 0 2 7 2 0 0 0 0 2 8 2 0 0 0 0 2 10 1 0 0 0 0 2 27 1 0 0 0 0 3 15 1 0 0 0 0 3 16 1 0 0 0 0 4 13 1 0 0 0 0 4 18 1 0 0 0 0 5 20 1 0 0 0 0 5 53 1 0 0 0 0 6 24 2 0 0 0 0 9 33 1 0 0 0 0 9 39 1 0 0 0 0 10 23 1 0 0 0 0 10 54 1 0 0 0 0 11 24 1 0 0 0 0 11 26 1 0 0 0 0 11 55 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 17 1 0 0 0 0 12 40 1 0 0 0 0 13 15 1 0 0 0 0 13 41 1 0 0 0 0 14 16 1 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 15 20 1 0 0 0 0 15 44 1 0 0 0 0 16 19 1 0 0 0 0 16 45 1 0 0 0 0 17 18 2 0 0 0 0 17 21 1 0 0 0 0 18 22 1 0 0 0 0 19 24 1 0 0 0 0 19 46 1 0 0 0 0 19 47 1 0 0 0 0 20 48 1 0 0 0 0 20 49 1 0 0 0 0 21 23 2 0 0 0 0 21 50 1 0 0 0 0 22 25 2 0 0 0 0 22 51 1 0 0 0 0 23 25 1 0 0 0 0 25 52 1 0 0 0 0 26 28 1 0 0 0 0 26 56 1 0 0 0 0 26 57 1 0 0 0 0 27 29 1 0 0 0 0 27 30 2 0 0 0 0 28 31 2 0 0 0 0 28 32 1 0 0 0 0 29 33 2 0 0 0 0 29 58 1 0 0 0 0 30 34 1 0 0 0 0 30 59 1 0 0 0 0 31 36 1 0 0 0 0 31 60 1 0 0 0 0 32 37 2 0 0 0 0 32 61 1 0 0 0 0 33 35 1 0 0 0 0 34 35 2 0 0 0 0 34 62 1 0 0 0 0 35 63 1 0 0 0 0 36 38 2 0 0 0 0 36 64 1 0 0 0 0 37 38 1 0 0 0 0 37 65 1 0 0 0 0 39 66 1 0 0 0 0 39 67 1 0 0 0 0 39 68 1 0 0 0 0 M END > 54646726 > 1.4 > 1 107 205 130 40 33 177 64 171 122 80 126 183 95 114 201 50 90 85 60 2 158 98 43 128 78 192 173 141 16 190 49 53 150 20 26 77 120 159 140 25 52 109 121 210 164 110 68 67 46 82 104 191 117 189 36 194 70 11 193 86 88 209 38 99 154 184 185 113 58 119 34 9 178 195 144 145 24 147 47 157 27 73 197 124 4 127 207 44 139 112 69 118 167 211 93 136 56 79 21 172 206 23 125 13 32 102 57 203 168 176 55 175 182 19 74 92 155 188 101 62 3 111 162 41 131 81 12 198 106 91 163 170 137 61 105 166 208 180 7 116 123 204 18 76 83 138 100 10 202 108 135 84 186 22 161 134 29 65 153 72 174 181 63 187 156 45 149 8 196 129 17 15 51 87 30 165 148 160 152 103 71 54 132 75 96 169 133 151 89 179 94 143 37 200 5 42 31 97 142 39 199 6 48 115 146 59 66 35 14 28 > 52 1 -0.18 10 -0.76 11 -0.73 12 0.14 13 0.28 15 0.28 16 0.28 17 -0.14 18 0.08 19 0.06 2 1.45 20 0.28 21 -0.15 22 -0.15 23 0.2 24 0.57 25 -0.15 26 0.44 27 -0.01 28 -0.14 29 -0.15 3 -0.56 30 -0.15 31 -0.15 32 -0.15 33 0.08 34 -0.15 35 -0.15 36 -0.15 37 -0.15 38 0.18 39 0.28 4 -0.36 5 -0.68 50 0.15 51 0.15 52 0.15 53 0.4 54 0.42 55 0.37 58 0.15 59 0.15 6 -0.57 60 0.15 61 0.15 62 0.15 63 0.15 64 0.15 65 0.15 7 -0.65 8 -0.65 9 -0.36 > 11 > 15 1 10 donor 1 11 donor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 5 donor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 acceptor 5 4 12 13 17 18 rings 6 17 18 21 22 23 25 rings 6 27 29 30 33 34 35 rings 6 28 31 32 36 37 38 rings 6 3 12 13 14 15 16 rings > 39 > 4 > 0 > 0 > 0 > 0 > 1 > 2 > 0341D7C600000001 > 105.6335 > 76.607 > 11578080 2 17823973425027110996 12156800 1 15219456762204087336 12422481 6 17837231620277682139 12539773 59 13303252761251100970 13122387 1 17474961921785426696 14068700 675 17691665815133472147 14725015 67 17835506494717388971 15975801 100 17749676182391917092 16112460 7 17556315977105723913 17627616 140 18334851714969737842 17921350 177 17265838564390491124 17974551 9 17830172764280246834 20764821 26 18054821552398791112 21133410 90 17470414384542885197 3298306 158 18338504309766574369 3493558 16 18270971137758420474 35225 105 17835504291462215708 463206 1 18342747307852967008 469060 322 17681865082522953603 508706 21 18193836170056827441 5265222 85 18117284867812839253 > 757.27 9.4 6 2.54 0.2 0.55 -1.16 -3.95 -2.17 -0.9 1.52 -0.42 0.18 1.64 > 1619.582 > 422.3 > 2 5 10 $$$$