1750826 -OEChem-09272321053D 52 55 0 1 0 0 0 0 0999 V2000 -0.7314 5.4845 -0.1807 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.0812 2.0546 -0.8198 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0001 3.1055 1.0232 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8668 2.2899 1.1312 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5882 -1.2894 -1.3293 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2343 -0.8407 0.8340 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5608 1.7422 -0.0567 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1479 -1.7191 1.3163 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1543 0.5583 0.7804 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7704 1.6605 -0.9274 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0419 -0.6144 0.5176 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8825 -0.7802 -0.5578 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0048 0.2848 -1.5806 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5173 -2.0435 -0.4259 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3052 0.1751 0.5629 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0376 -2.6130 0.7588 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1107 2.9595 0.1800 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9467 2.0392 -0.0637 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4573 -2.7625 -1.1907 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4521 -3.8706 1.2119 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2056 0.2657 1.6186 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7235 -0.2608 -0.6896 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2883 4.1380 -0.6743 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8796 -4.0213 -0.7483 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3833 -4.5649 0.4346 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5410 -0.0842 1.4196 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0590 -0.6105 -0.8885 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9678 -0.5222 0.1661 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2811 2.4014 -0.1212 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3601 -0.8872 -0.0416 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9269 -1.6746 -1.6594 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2985 0.8740 1.8229 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6977 2.4115 -1.7188 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9788 0.2324 -2.0790 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2422 0.1176 -2.3511 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6417 -1.8675 2.1787 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8538 -2.3518 -2.1149 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0679 -4.2946 2.1336 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8863 0.6043 2.6003 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0358 -0.3297 -1.5266 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3312 4.4128 -0.5051 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0983 3.9317 -1.7299 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6038 -4.5799 -1.3353 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7254 -5.5442 0.7597 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2325 -0.0081 2.2547 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3463 -0.9445 -1.8816 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2003 3.4114 0.2919 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4809 1.6739 0.6712 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1087 2.3791 -0.8351 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2342 -2.5296 -1.0500 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9473 -1.9667 -2.7125 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6084 -0.8313 -1.5139 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 2 18 1 0 0 0 0 2 29 1 0 0 0 0 3 17 2 0 0 0 0 4 18 2 0 0 0 0 5 30 1 0 0 0 0 5 31 1 0 0 0 0 6 30 2 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 7 17 1 0 0 0 0 8 11 1 0 0 0 0 8 16 1 0 0 0 0 8 36 1 0 0 0 0 9 11 1 0 0 0 0 9 15 1 0 0 0 0 9 32 1 0 0 0 0 10 13 1 0 0 0 0 10 18 1 0 0 0 0 10 33 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 16 1 0 0 0 0 14 19 2 0 0 0 0 15 21 2 0 0 0 0 15 22 1 0 0 0 0 16 20 2 0 0 0 0 17 23 1 0 0 0 0 19 24 1 0 0 0 0 19 37 1 0 0 0 0 20 25 1 0 0 0 0 20 38 1 0 0 0 0 21 26 1 0 0 0 0 21 39 1 0 0 0 0 22 27 2 0 0 0 0 22 40 1 0 0 0 0 23 41 1 0 0 0 0 23 42 1 0 0 0 0 24 25 2 0 0 0 0 24 43 1 0 0 0 0 25 44 1 0 0 0 0 26 28 2 0 0 0 0 26 45 1 0 0 0 0 27 28 1 0 0 0 0 27 46 1 0 0 0 0 28 30 1 0 0 0 0 29 47 1 0 0 0 0 29 48 1 0 0 0 0 29 49 1 0 0 0 0 31 50 1 0 0 0 0 31 51 1 0 0 0 0 31 52 1 0 0 0 0 M END > 1750826 > 1 > 1 2 4 3 > 39 1 -0.29 10 0.36 11 -0.33 12 -0.18 13 0.18 15 -0.14 16 -0.15 17 0.57 18 0.66 19 -0.15 2 -0.43 20 -0.15 21 -0.15 22 -0.15 23 0.35 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 0.09 29 0.28 3 -0.57 30 0.63 31 0.28 36 0.27 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 43 0.15 44 0.15 45 0.15 46 0.15 5 -0.43 6 -0.57 7 -0.66 8 0.03 9 0.62 > 7.8 > 9 1 3 acceptor 1 4 acceptor 1 6 acceptor 1 8 cation 1 8 donor 5 8 11 12 14 16 rings 6 14 16 19 20 24 25 rings 6 15 21 22 26 27 28 rings 6 7 9 10 11 12 13 rings > 31 > 2 > 0 > 0 > 0 > 0 > 1 > 1 > 001AB72A00000001 > 85.177 > 45.851 > 102385 1 18193839241555361532 10622 236 18130774669517576327 10693767 8 18201727262400134238 11135609 149 18266434574008913119 11578080 2 17823417081229289284 12058002 1 17386876978899889204 12107183 9 18126858088797343937 12553582 1 18119258267793507611 12788726 201 17757835524715831443 13009979 54 17916877794151128171 13083527 12 18337097983002487658 13140716 1 18336835311667113330 13533116 47 18413109472652338643 13692114 37 17761767769034157627 13757389 114 17258509846696690964 13911987 19 18045239364381922692 14068700 675 18192705653108205559 15484559 13 18125165080660073796 15775530 1 18193830445456967264 16728300 4 17607206997704328432 1813 80 18198911305309587790 20028762 73 17766292246170479970 20600515 1 17194048796086496784 20775438 99 17758917538425941045 21421861 104 18337117756894872592 21703447 108 18338794512174430664 22033318 11 17911556184581370465 22121540 332 13110413277972916090 22311459 1 18338799052023999177 23559900 14 17530975674216802519 23598288 3 17614580137073355690 266924 87 18335988584376431116 3504750 166 16819104288591783746 3886686 26 17333912649265923968 59755656 215 18408888460054817108 70251023 43 18337394812144734411 7471813 234 18337393716753922378 7970288 3 18268147548617179943 > 600.53 10.81 6.33 1.41 16.96 4.02 0.02 -9.39 3.11 -6.7 0.12 0.71 -0.5 -1.21 > 1307.2 > 326.8 > 2 5 10 $$$$