71464287 -OEChem-03292402543D 28 30 0 1 0 0 0 0 0999 V2000 2.9079 -1.8389 1.0433 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9459 0.7906 -0.4527 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2941 -1.9686 -0.5823 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0514 0.0496 -1.2223 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5032 -1.3271 -1.6253 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9528 0.1668 0.2482 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3719 -0.0045 -0.4753 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0418 2.1478 -0.3291 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1190 -1.2696 0.2915 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6835 1.1652 0.8651 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1134 2.4105 0.4959 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2805 1.0479 -0.5874 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6763 -1.1067 0.3233 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4938 0.9980 0.0993 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8895 -1.1567 1.0100 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7982 -0.1043 0.8979 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2112 0.6143 -2.1515 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2773 -2.0229 -1.9513 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1942 -1.1993 -2.4685 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3627 -2.9815 -0.5920 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3499 2.8138 -0.8262 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5424 1.0147 1.5049 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4495 3.3928 0.7970 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0597 1.9112 -1.2092 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0008 -1.9439 0.4512 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2017 1.8169 0.0114 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1262 -2.0136 1.6339 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7426 -0.1430 1.4329 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 2 0 0 0 0 2 4 1 0 0 0 0 2 6 1 0 0 0 0 2 8 1 0 0 0 0 3 5 1 0 0 0 0 3 9 1 0 0 0 0 3 20 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 4 17 1 0 0 0 0 5 18 1 0 0 0 0 5 19 1 0 0 0 0 6 9 1 0 0 0 0 6 10 2 0 0 0 0 7 12 2 0 0 0 0 7 13 1 0 0 0 0 8 11 2 0 0 0 0 8 21 1 0 0 0 0 10 11 1 0 0 0 0 10 22 1 0 0 0 0 11 23 1 0 0 0 0 12 14 1 0 0 0 0 12 24 1 0 0 0 0 13 15 2 0 0 0 0 13 25 1 0 0 0 0 14 16 2 0 0 0 0 14 26 1 0 0 0 0 15 16 1 0 0 0 0 15 27 1 0 0 0 0 16 28 1 0 0 0 0 M END > 71464287 > 0.6 > 1 2 3 4 > 25 1 -0.57 10 -0.15 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 -0.15 2 0.05 20 0.37 21 0.15 22 0.15 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 3 -0.73 4 0.4 5 0.3 6 -0.24 7 -0.14 8 -0.3 9 0.71 > 1.6 > 6 1 1 acceptor 1 2 cation 1 3 donor 5 2 6 8 10 11 rings 6 2 3 4 5 6 9 rings 6 7 12 13 14 15 16 rings > 16 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 0442755F00000001 > 32.1744 > 30.546 > 10366900 7 18189341345316700841 10980938 120 18342458174695898220 11471102 22 18408601482887480904 11640471 11 17060327539823824281 12202030 40 16589125183204950402 12251169 10 18409448124131403361 12382932 28 18336548330083224369 12400796 359 17540266761998114251 12423570 1 9502927867717155574 12633257 1 18335137574933653139 12696612 119 18410015454840787821 15219456 202 18408603664947177385 15653759 3 18186522081517860457 15775835 57 17773877673837028753 16945 1 18189893304190283692 17804303 29 18115595833431901027 17841504 4 18408319964845026698 1813 80 16053542001342594126 19049666 15 18116988888920837317 21501502 16 18340485659879289895 21524375 3 17841153569194356372 21731228 192 18127690654489418808 21731516 1 14129054829056413659 230 275 16988573376635320141 23388829 49 17762337316183413367 23419403 2 14068183447318416375 2748010 2 18053360138453062532 276578 36 18200318856534226152 305870 269 18269268131137186280 31174 14 18409175432568612857 3797600 57 17486510461821603315 430814 3 17844254144750340540 7364860 26 18343311365685813060 81228 2 17333662570040151316 > 313.44 5.47 2.28 1.2 3.64 0.27 0.19 0.54 -2.28 -1.71 -0.09 -0.01 -0.32 0.35 > 690.626 > 167.1 > 2 5 10 $$$$