46948617 -OEChem-05042420393D 44 46 0 0 0 0 0 0 0999 V2000 -5.6035 3.2105 -1.4661 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.7010 2.0523 0.6835 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0849 0.2587 0.1667 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3600 -2.6567 -0.7264 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4671 -2.4634 -0.6773 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5636 -0.4075 -0.0892 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7614 -2.1181 -0.5688 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9080 -0.0866 0.0366 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7031 -0.8379 -0.1924 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8303 -0.4831 1.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6004 -1.4518 -0.3843 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3820 -0.3695 -0.0618 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9669 -0.2261 -0.0201 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1461 1.0562 -0.7266 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8211 -1.5635 -0.4248 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9908 0.2633 1.2102 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5077 1.0003 0.3657 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6083 -1.7001 1.8448 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3065 1.8026 -0.5217 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2289 1.4062 0.4467 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8099 -1.2896 -0.3430 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8915 1.1635 0.4285 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7345 0.1002 0.1057 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1937 -1.1264 -0.2801 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3306 2.9277 -0.3794 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5708 1.5387 0.5686 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0607 0.6207 0.2292 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4323 1.3692 -1.4867 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2467 -3.4112 -0.9573 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7207 -0.0319 1.9593 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0376 0.4264 0.1584 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7790 -2.6091 1.2595 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5981 -1.7156 2.2672 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2970 -1.7274 2.6971 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4721 -2.2666 -0.6557 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1378 1.9777 0.6167 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2525 2.1396 0.7359 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8468 -1.9572 -0.5338 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2147 3.4281 -0.7869 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8106 2.3812 -1.1726 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6538 3.6867 0.0225 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2841 2.3199 -0.1436 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2695 1.7799 1.5937 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6644 1.4859 0.5614 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 2 17 1 0 0 0 0 2 25 1 0 0 0 0 3 23 1 0 0 0 0 3 26 1 0 0 0 0 4 15 2 0 0 0 0 5 7 1 0 0 0 0 5 11 1 0 0 0 0 5 29 1 0 0 0 0 6 13 1 0 0 0 0 6 15 1 0 0 0 0 6 31 1 0 0 0 0 7 9 2 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 8 14 1 0 0 0 0 9 12 1 0 0 0 0 10 16 1 0 0 0 0 10 18 1 0 0 0 0 11 12 2 0 0 0 0 11 15 1 0 0 0 0 12 27 1 0 0 0 0 13 17 2 0 0 0 0 13 21 1 0 0 0 0 14 19 2 0 0 0 0 14 28 1 0 0 0 0 16 20 2 0 0 0 0 16 30 1 0 0 0 0 17 22 1 0 0 0 0 18 32 1 0 0 0 0 18 33 1 0 0 0 0 18 34 1 0 0 0 0 19 20 1 0 0 0 0 20 36 1 0 0 0 0 21 24 2 0 0 0 0 21 35 1 0 0 0 0 22 23 2 0 0 0 0 22 37 1 0 0 0 0 23 24 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 25 41 1 0 0 0 0 26 42 1 0 0 0 0 26 43 1 0 0 0 0 26 44 1 0 0 0 0 M END > 46948617 > 0.8 > 1 17 41 35 29 37 66 47 44 10 32 58 61 60 30 2 56 36 3 18 67 69 24 4 7 15 65 31 63 45 53 42 22 8 38 62 50 20 55 6 43 28 52 26 39 21 13 9 48 27 46 5 14 51 68 25 16 12 64 54 57 11 33 23 34 59 19 40 49 > 35 1 -0.18 10 -0.14 11 -0.24 12 -0.15 13 0.12 14 -0.15 15 0.71 16 -0.15 17 0.08 18 0.14 19 0.18 2 -0.36 20 -0.15 21 -0.15 22 -0.15 23 0.08 24 -0.15 25 0.28 26 0.28 27 0.15 28 0.15 29 0.27 3 -0.36 30 0.15 31 0.37 35 0.15 36 0.15 37 0.15 38 0.15 4 -0.57 5 0.3 6 -0.55 7 -0.71 8 0.05 9 0.23 > 6 > 9 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 donor 1 6 donor 1 7 acceptor 5 5 7 9 11 12 rings 6 13 17 21 22 23 24 rings 6 8 10 14 16 19 20 rings > 26 > 0 > 0 > 0 > 0 > 0 > 1 > 7 > 02CC610900000001 > 89.6268 > 45.673 > 10 15 18334579057223125962 10319926 262 17968106325943642963 10763959 59 18410014299410247876 12403259 118 17967541177098536367 12838862 33 18271226271526664128 13402501 40 18409445847862657341 13782708 43 11169901785106580776 13911987 19 17846492587970011879 14849402 71 16443924889301827676 14856354 85 16588313803790370611 15081414 286 18272661129916071612 15183329 4 17703791409768971792 15238133 3 18334862762194984380 15348495 7 18114751528591873371 16087824 20 18340770347539783776 16990350 14 17762056944961686816 20281389 69 18410575076152363130 21033648 29 18411125948700186761 21279426 13 18341052896062340926 21298829 104 18131074796513724201 21756936 100 18334009527533229763 22288116 15 16056587798959986061 23198884 109 15339120126454986643 23559900 14 17703503393963310000 24771293 8 18126554851491200896 2838139 119 18341041973712691245 312425 54 16877663431075813011 335352 9 18342739615977535214 4073 2 18260833752219748658 4144715 1 18261123924067214923 465052 167 11674884381430913474 504843 32 17704066334889811471 5104073 3 18339918341992004762 57724786 102 18042127720853023972 6328613 192 18341051925954074288 7226269 152 17989208152634356905 9995097 60 18411702079918580791 > 504.39 19.28 2.99 1.08 10.95 1.1 0.19 10.26 3.76 -1.87 -0.84 -1.47 -0.04 2.46 > 1086.231 > 280.4 > 2 5 10 $$$$