46496320 -OEChem-04262409163D 42 44 0 0 0 0 0 0 0999 V2000 -9.5892 -0.2719 -0.3565 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.5406 -1.7637 0.4449 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7218 2.4793 0.5584 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3028 0.5222 -0.0521 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0857 0.2549 0.0305 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4315 0.3986 0.0768 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1783 0.4357 0.1070 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9256 0.7283 0.0326 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8286 1.1393 0.1996 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3940 1.9959 -0.2048 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0801 -0.3339 0.3534 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0169 2.2013 -0.1213 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2969 -0.1282 0.4368 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4876 -0.5649 0.0163 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0108 -0.6699 0.1512 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3155 -1.4495 0.7076 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0453 0.4184 -0.8008 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2642 1.3546 0.2859 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7010 -1.3509 0.5815 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4309 0.5170 -0.9269 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2587 -0.3676 -0.2357 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5577 -0.7315 -0.1758 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0849 -0.6885 -0.1770 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2215 -1.9158 -0.4528 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6119 -1.9011 -0.4385 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2862 -0.7193 -0.1517 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5300 0.4114 0.1116 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0407 2.8325 -0.4572 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4151 -1.3410 0.5572 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8318 1.3674 -0.2466 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3777 3.1955 -0.3144 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9178 -0.9742 0.7172 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9017 -2.2193 1.3536 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4413 1.1039 -1.3873 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3462 -2.0384 1.1204 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8660 1.2770 -1.5693 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7263 -0.6559 -0.2361 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5691 -1.6395 -0.4073 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6875 -2.8334 -0.6755 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1689 -2.8088 -0.6503 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3694 -0.6845 -0.1350 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0078 1.3582 0.3407 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 2 15 2 0 0 0 0 3 18 2 0 0 0 0 4 8 1 0 0 0 0 4 15 1 0 0 0 0 4 30 1 0 0 0 0 5 6 1 0 0 0 0 5 18 1 0 0 0 0 5 37 1 0 0 0 0 6 23 2 0 0 0 0 7 22 1 0 0 0 0 7 27 2 0 0 0 0 8 10 2 0 0 0 0 8 11 1 0 0 0 0 9 12 2 0 0 0 0 9 13 1 0 0 0 0 9 18 1 0 0 0 0 10 12 1 0 0 0 0 10 28 1 0 0 0 0 11 13 2 0 0 0 0 11 29 1 0 0 0 0 12 31 1 0 0 0 0 13 32 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 14 17 1 0 0 0 0 16 19 1 0 0 0 0 16 33 1 0 0 0 0 17 20 2 0 0 0 0 17 34 1 0 0 0 0 19 21 2 0 0 0 0 19 35 1 0 0 0 0 20 21 1 0 0 0 0 20 36 1 0 0 0 0 22 23 1 0 0 0 0 22 24 2 0 0 0 0 23 38 1 0 0 0 0 24 25 1 0 0 0 0 24 39 1 0 0 0 0 25 26 2 0 0 0 0 25 40 1 0 0 0 0 26 27 1 0 0 0 0 26 41 1 0 0 0 0 27 42 1 0 0 0 0 M END > 46496320 > 0.8 > 2 15 11 8 9 13 7 19 17 14 18 10 6 16 12 5 3 1 4 > 42 1 -0.19 10 -0.15 11 -0.15 12 -0.15 13 -0.15 14 0.09 15 0.54 16 -0.15 17 -0.15 18 0.54 19 -0.15 2 -0.57 20 -0.15 21 0.19 22 0.4 23 0.3 24 -0.15 25 -0.15 26 -0.15 27 0.16 28 0.15 29 0.15 3 -0.57 30 0.37 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.37 38 0.06 39 0.15 4 -0.55 40 0.15 41 0.15 42 0.15 5 -0.37 6 -0.51 7 -0.62 8 0.12 9 0.09 > 7 > 9 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 donor 1 6 acceptor 1 7 acceptor 6 14 16 17 19 20 21 rings 6 7 22 24 25 26 27 rings 6 8 9 10 11 12 13 rings > 27 > 0 > 0 > 1 > 0 > 0 > 1 > 7 > 02C57A4000000002 > 80.0873 > 45.683 > 10 15 11024108741785721861 10076449 9 18040435477994891709 10391435 84 18337105769999865098 106641 1 12391510893185835869 10674148 151 18040432204897399041 11297750 10 18271515442990642616 11408170 108 17417540124467350679 11638347 137 14189581819411526708 11672396 167 18191021211129638266 12082328 90 18337387149796387189 12522641 24 17274817009287611480 12539745 222 17561089059749151289 12592606 108 18343580772063378559 12643181 29 18334013917100582499 12758862 56 18334852861820685241 13673619 4 18273495667731813840 13685833 64 18343022190523798128 13885169 127 18411700950416405233 14150022 121 16128384726995393153 14202775 3 18411141381457424783 14216079 64 18341895178109844350 14251764 18 17917997174513613560 14251764 46 18131633387961036651 14344974 52 14057012653755847748 15183329 4 18259701181932555657 15347591 1 18121221136967467927 15510794 2 18335420200824611059 155225 1 7925911478192506270 15690457 1 17989203750466938534 1754911 235 11963389661222482211 18006028 8 18131350812570982136 1818759 1 18342462534356956518 18335252 114 12324241681288607982 18335252 98 18343302553668455462 18603816 31 17489296534540630367 18643901 69 18114181921597359805 19301679 30 16343154507235377340 19315958 150 18199744916224075952 19841028 212 17895470316197632850 20105231 36 17895201034859441491 20501277 279 18059568145130135656 20505436 4 9079115527550695584 21150785 3 16008748008990199780 21267235 1 18408887343236940233 21360443 120 17022900133992263867 21792934 111 18272081717058229592 21792961 116 18261108557201334389 22224240 67 14620793799703495188 232437 2 18412826884503501823 23559900 14 18337387261486811000 23569917 315 18267025137046545503 246663 6 18410857659156698598 249057 3 18261392277649446807 28498 318 18411417310786272231 3004659 81 17967811669263894857 3092352 35 14056717950401542529 335352 9 18408602582747294311 439807 62 18410012135696081738 5219985 9 17418373597378349864 5283156 175 18333453140763999172 5470011 282 17894353285439733014 5758199 1 9007060166826286941 5937810 71 11891597015612965687 59682541 35 11239996771978734311 6126387 218 17989207027922539785 6138700 20 18408041814837855755 636775 72 9799426516367600915 6438161 24 18410013247554580500 6691757 9 15841556314580592463 67123 10 18408323294146197108 9663363 56 18411695487824224592 9953998 17 11959726080205198565 9962374 69 17917138498380775300 > 516.71 33.07 1.95 0.75 15.86 0.46 -0.03 -16.95 -4.3 1.19 0.1 -0.52 -0.03 1.56 > 1122.376 > 279.8 > 2 5 10 $$$$