16001900 -OEChem-04252405533D 51 53 0 0 0 0 0 0 0999 V2000 2.3956 4.5823 -1.5987 S 0 0 0 0 0 0 0 0 0 0 0 0 2.5201 -2.9077 1.2507 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6418 -2.4063 -0.4673 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7284 -1.6870 -1.5445 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1306 -2.0281 -0.1883 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1560 1.5239 1.4291 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0600 2.0807 -1.0935 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0948 2.8634 0.0089 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1028 2.6759 0.5530 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0954 2.5659 1.6941 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8625 0.5766 0.3541 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9179 1.7041 0.5894 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9096 1.4164 0.3529 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9314 0.8192 -0.5070 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7267 -0.6822 0.9454 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8668 -0.1785 -0.7857 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4412 0.4390 -0.5112 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6619 -1.6833 0.6685 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7290 -1.4328 -0.1945 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1055 1.2598 1.0360 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1876 -0.7246 -0.6967 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1554 3.0935 -0.8413 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8519 0.0962 0.8504 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3928 -0.8961 -0.0159 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7478 -3.8752 0.5433 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7814 -2.4842 0.3867 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8885 -2.6955 -0.9862 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1031 -2.0154 -1.2316 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6041 2.9385 -0.3886 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7849 3.5112 0.7590 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6212 2.3364 2.6289 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5946 3.5278 1.8554 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3324 0.6333 1.8809 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9098 -0.9133 1.6213 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6982 0.0159 -1.4589 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5064 0.5702 -1.0496 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4701 2.0257 1.7145 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8402 2.2531 -1.7206 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7893 -0.0314 1.3850 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0794 -3.9630 -0.4964 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8794 -4.8433 1.0344 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6883 -3.6077 0.5801 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4094 -3.3117 0.0454 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3633 -1.5584 0.3348 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4765 -2.6793 1.4197 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4094 -3.2371 -0.1905 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9688 -2.2476 -0.5978 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6265 -3.4019 -1.7784 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8535 -1.2403 -1.0467 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6017 -2.9884 -1.2469 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6247 -1.8520 -2.2024 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 2 0 0 0 0 2 18 1 0 0 0 0 2 25 1 0 0 0 0 3 19 1 0 0 0 0 3 26 1 0 0 0 0 4 21 1 0 0 0 0 4 27 1 0 0 0 0 5 24 1 0 0 0 0 5 28 1 0 0 0 0 6 10 1 0 0 0 0 6 12 1 0 0 0 0 6 33 1 0 0 0 0 7 14 1 0 0 0 0 7 22 1 0 0 0 0 7 38 1 0 0 0 0 8 12 2 0 0 0 0 8 22 1 0 0 0 0 9 10 1 0 0 0 0 9 13 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 12 1 0 0 0 0 11 14 1 0 0 0 0 11 15 2 0 0 0 0 13 17 2 0 0 0 0 13 20 1 0 0 0 0 14 16 2 0 0 0 0 15 18 1 0 0 0 0 15 34 1 0 0 0 0 16 19 1 0 0 0 0 16 35 1 0 0 0 0 17 21 1 0 0 0 0 17 36 1 0 0 0 0 18 19 2 0 0 0 0 20 23 2 0 0 0 0 20 37 1 0 0 0 0 21 24 2 0 0 0 0 23 24 1 0 0 0 0 23 39 1 0 0 0 0 25 40 1 0 0 0 0 25 41 1 0 0 0 0 25 42 1 0 0 0 0 26 43 1 0 0 0 0 26 44 1 0 0 0 0 26 45 1 0 0 0 0 27 46 1 0 0 0 0 27 47 1 0 0 0 0 27 48 1 0 0 0 0 28 49 1 0 0 0 0 28 50 1 0 0 0 0 28 51 1 0 0 0 0 M END > 16001900 > 1 > 1 33 28 21 18 49 42 51 4 10 24 20 14 12 48 32 22 38 43 3 53 36 29 52 25 47 35 9 13 45 23 5 16 15 8 46 39 50 31 26 30 41 44 7 34 11 27 19 37 6 17 40 2 > 35 1 -0.38 10 0.37 11 0.09 12 0.41 13 -0.14 14 0.12 15 -0.15 16 -0.15 17 -0.15 18 0.08 19 0.08 2 -0.36 20 -0.15 21 0.08 22 0.65 23 -0.15 24 0.08 25 0.28 26 0.28 27 0.28 28 0.28 3 -0.36 33 0.4 34 0.15 35 0.15 36 0.15 37 0.15 38 0.37 39 0.15 4 -0.36 5 -0.36 6 -0.82 7 -0.55 8 -0.66 9 0.14 > 8 > 11 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 donor 1 7 donor 3 6 8 12 cation 6 11 14 15 16 18 19 rings 6 13 17 20 21 23 24 rings 6 7 8 11 12 14 22 rings > 28 > 0 > 0 > 0 > 0 > 0 > 1 > 6 > 00F42B6C00000001 > 118.482 > 55.857 > 10759866 29 18267876162227711397 11315621 246 17907870496602912174 11513181 2 17056672582879897791 11578080 2 18198605658690030608 12107183 9 18196100949979697609 12553582 1 18264198119865507986 12788726 201 17774181057922367553 13009979 54 18201164252153516440 13533116 47 18268988868759664631 13726171 33 17272321138492255097 14114211 68 17828781855673864669 14117953 113 17330834617538386757 14931854 50 18410577330983924407 15537594 2 18270697457941351161 19319366 153 18123188175727089573 20291156 8 18341048523553667761 20775530 9 18338505357627642907 21033648 29 14261364531215940281 21315764 21 18046592751795051597 21634736 98 18410579491605713672 235170 7 17386277813844875725 23559900 14 18410845577989084921 238 59 18188497998354807928 3004659 81 18409162199700488435 339767 52 18196082253458997954 340366 18 18191874422671366285 44880168 125 16988571164838245471 46194498 28 17895464951234353485 463206 1 18411987965705418122 > 541.66 11.33 5.21 1.38 7.27 1.75 0.02 -8.62 1.9 -4.63 0.97 0.39 0.49 -3.37 > 1145.483 > 308.9 > 2 5 10 $$$$