70698659 -OEChem-03282414163D 30 32 0 0 0 0 0 0 0999 V2000 2.5821 2.3938 0.0004 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8814 -0.7869 -0.0001 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3336 1.9236 0.0002 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7679 -1.9616 -0.0002 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4676 -0.3959 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7260 0.9857 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9038 0.1348 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5114 -1.3202 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8273 -0.8538 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0930 0.5183 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0447 1.4405 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6789 1.5597 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0557 -0.6200 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4533 -2.0303 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9436 -1.8475 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4988 1.0249 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4559 -0.1651 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3189 -2.3886 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2511 2.5081 -0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0958 2.9114 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8843 -2.9498 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5631 -1.7305 0.8961 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5663 -1.7291 -0.8917 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5712 -2.8779 -0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0310 0.6853 -0.8949 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0320 0.6839 0.8929 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5360 2.1199 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6661 0.4387 0.8883 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1467 -1.0143 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6661 0.4391 -0.8882 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 2 0 0 0 0 2 5 1 0 0 0 0 2 7 1 0 0 0 0 2 14 1 0 0 0 0 3 6 1 0 0 0 0 3 12 1 0 0 0 0 3 20 1 0 0 0 0 4 13 1 0 0 0 0 4 14 2 0 0 0 0 5 6 2 0 0 0 0 5 8 1 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 7 13 2 0 0 0 0 8 9 2 0 0 0 0 8 18 1 0 0 0 0 9 10 1 0 0 0 0 9 15 1 0 0 0 0 10 11 2 0 0 0 0 10 16 1 0 0 0 0 11 19 1 0 0 0 0 13 17 1 0 0 0 0 14 21 1 0 0 0 0 15 22 1 0 0 0 0 15 23 1 0 0 0 0 15 24 1 0 0 0 0 16 25 1 0 0 0 0 16 26 1 0 0 0 0 16 27 1 0 0 0 0 17 28 1 0 0 0 0 17 29 1 0 0 0 0 17 30 1 0 0 0 0 M END > 70698659 > 0.4 > 1 > 21 1 -0.57 10 -0.14 11 -0.15 12 0.71 13 0.05 14 0.04 15 0.14 16 0.14 17 0.18 18 0.15 19 0.15 2 0.33 20 0.37 21 0.15 3 -0.55 4 -0.57 5 -0.02 6 0.12 7 -0.24 8 -0.15 9 -0.14 > 0 > 6 1 1 acceptor 1 3 donor 3 2 4 14 cation 5 2 4 7 13 14 rings 6 2 3 5 6 7 12 rings 6 5 6 8 9 10 11 rings > 17 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 0436C6A300000001 > 39.1489 > 30.573 > 10608611 8 18409163329250766709 10616163 171 18341333370364867143 10967382 1 18338517430511446086 11132069 177 18410570656557130083 11471102 20 18410289172995720637 11806522 49 18409448115525871854 12251169 10 18340772554988612089 13140716 1 18410571816198358728 13221675 6 18410856533880691254 14144814 61 18339361868368866483 15196674 1 18410574019643220712 15219456 202 18409447029015106065 15375462 189 18114743728810054954 15442244 35 18268149760196983993 15536298 74 18343020033901810128 16945 1 18338517430511576005 18186145 218 17749382681090116799 200 152 18131624595835882351 20201158 50 18409729530177829059 20645477 70 18342455958904269559 21267235 1 18411145761611273607 21501502 16 18411139173183805781 21501925 9 18411128173413897234 221490 88 18336553805829091939 2334 1 18266459986802765185 23366157 5 18040715900572531332 23402539 116 18410847746847368470 23402655 69 18340199683734759189 23463225 33 18410575067483216269 23559900 14 18340764837080360042 2748010 2 18337672047956743892 2871803 45 18263356044477737191 3312278 4 18411983537783961667 335352 9 18338516335384476309 34934 24 18337946796872257163 5104073 3 18410855490250995097 69090 78 18341044130313625351 7364860 26 18341894116936456608 8809292 202 18260834803948230587 9709674 26 18410579495816752583 > 329.04 7.44 2.33 0.6 1.44 0.14 0 -0.77 0 -0.3 0 0.04 -0.01 0 > 731.577 > 179.1 > 2 5 10 $$$$