44469321 -OEChem-05132422443D 40 44 0 1 0 0 0 0 0999 V2000 -3.7427 -2.9763 2.6553 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.4801 -2.6435 -0.7613 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.8748 -0.1333 0.7379 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.1693 2.0001 -2.4005 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6289 2.0140 0.6026 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6329 -0.7307 -0.6870 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7632 0.3175 -2.0730 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3506 0.8138 -0.2251 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0827 0.4012 -0.1520 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5321 3.0132 0.6070 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0885 1.1238 0.4534 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8028 2.4196 1.1273 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3265 -0.3004 0.0756 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7085 1.1594 -1.6956 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2996 0.3978 0.2958 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1248 -0.5393 -1.0411 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9857 -0.7609 -0.4231 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9552 4.2007 1.4709 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5019 -1.0438 1.2308 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6356 0.6080 0.6918 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1109 -1.5053 -1.0601 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9471 -1.7188 -0.7649 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4942 -2.0290 1.2377 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2919 -2.2573 0.1019 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6060 -0.3429 0.3564 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2649 -1.4876 -0.3608 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3816 3.3862 -0.4136 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7477 2.2477 2.2097 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6176 3.1301 0.9455 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5052 2.4489 0.3149 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1276 -1.4421 -1.1974 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2068 0.3170 -2.9838 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1437 3.8971 2.5068 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8689 4.6641 1.0824 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1733 4.9676 1.4816 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8823 -0.8612 2.1032 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9169 1.4955 1.2511 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7232 -1.6802 -1.9373 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6700 -2.6072 -1.3241 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0611 -3.0261 0.1165 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 2 26 1 0 0 0 0 3 25 1 0 0 0 0 4 14 2 0 0 0 0 5 8 1 0 0 0 0 5 10 1 0 0 0 0 5 30 1 0 0 0 0 6 9 1 0 0 0 0 6 17 1 0 0 0 0 6 31 1 0 0 0 0 7 14 1 0 0 0 0 7 16 1 0 0 0 0 7 32 1 0 0 0 0 8 9 1 0 0 0 0 8 13 1 0 0 0 0 8 14 1 0 0 0 0 9 11 2 0 0 0 0 10 12 1 0 0 0 0 10 18 1 0 0 0 0 10 27 1 0 0 0 0 11 12 1 0 0 0 0 11 15 1 0 0 0 0 12 28 1 0 0 0 0 12 29 1 0 0 0 0 13 16 2 0 0 0 0 13 19 1 0 0 0 0 15 17 1 0 0 0 0 15 20 2 0 0 0 0 16 21 1 0 0 0 0 17 22 2 0 0 0 0 18 33 1 0 0 0 0 18 34 1 0 0 0 0 18 35 1 0 0 0 0 19 23 2 0 0 0 0 19 36 1 0 0 0 0 20 25 1 0 0 0 0 20 37 1 0 0 0 0 21 24 2 0 0 0 0 21 38 1 0 0 0 0 22 26 1 0 0 0 0 22 39 1 0 0 0 0 23 24 1 0 0 0 0 24 40 1 0 0 0 0 25 26 2 0 0 0 0 M END > 44469321 > 0.6 > 1 > 32 1 -0.18 10 0.27 11 -0.18 12 0.18 13 -0.14 14 0.57 16 0.12 17 -0.15 19 -0.15 2 -0.18 20 -0.15 21 -0.15 22 -0.15 23 0.18 24 -0.15 25 0.19 26 0.18 3 -0.19 30 0.36 31 0.27 32 0.37 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 5 -0.9 6 0.03 7 -0.55 8 0.65 9 -0.33 > 0.8 > 11 1 4 acceptor 1 5 cation 1 5 donor 1 6 cation 1 6 donor 1 7 donor 5 6 9 11 15 17 rings 5 7 8 13 14 16 rings 6 13 16 19 21 23 24 rings 6 15 17 20 22 25 26 rings 6 5 8 9 10 11 12 rings > 26 > 2 > 0 > 0 > 0 > 0 > 1 > 2 > 02A68C4900000001 > 55.7395 > 56.088 > 1100329 8 17115511740670181610 11488393 25 16665169829785957813 11582403 64 15814159890625240245 11796584 16 17821721771200258483 121448 382 17458346308235559466 12363563 72 18412267263207685651 12422481 6 16844746226409993790 12553582 1 18200609101575627638 12633257 1 17986124113092923419 12714826 92 18113897173871393403 12788726 201 18126272048541011673 12969540 37 17834394897025417207 13103583 49 17632030735590096571 13134695 92 18197220454437123177 13135754 10 17841186318150891115 13140716 1 18130511833859893784 13224815 77 18201714012573257134 13544653 18 18411421734449801206 13911987 19 18341043133902526652 13965767 371 15695511427414891387 14787075 74 18263924500737240658 14790565 3 17331959937625430432 15324884 4 17681816734165408879 15513586 35 11381248857536200506 17357779 13 18335128843376098159 1813 80 17846229894131341612 18927931 339 18059013861650330630 20101258 96 18202565055784813600 20600515 1 18189354479458755511 21049683 118 17407935718526299721 221490 88 18129662990141331534 23175994 123 18412822521264868621 23419403 2 18119515781564041053 23557571 272 18114169843970196236 23558518 356 18267310824709894552 23559900 14 17677317454663195509 3380486 145 18124585629241567379 437815 12 18409449215591433067 458136 41 17545888586615874609 463206 1 18337388343929904355 484985 159 18263093119275004379 4921388 177 18040434348027751903 5104073 3 17987228942443801698 57527295 17 18122028011278281975 59755656 520 17972598780020097661 6669772 16 17692540318406322644 9709674 26 17771063792154417726 > 510.72 9.74 3.78 1.82 10.24 2.59 -0.07 -10.32 0.82 -1.61 1.83 -2.23 -0.13 2.19 > 1140.857 > 276.5 > 2 5 10 $$$$