69773944 -OEChem-04242419553D 43 45 0 0 0 0 0 0 0999 V2000 -4.1310 -0.3073 -1.8845 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9799 -1.0587 -0.1888 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0209 0.1949 -0.4535 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0259 -2.1501 -0.5217 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0354 -1.3807 2.8491 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0955 -0.0559 0.1427 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3288 0.1128 -0.0611 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6302 -0.1722 1.4258 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9502 1.3572 -0.1178 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3397 1.3466 -0.3219 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9358 -0.1013 -0.9697 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7612 -0.1281 2.6418 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0052 -0.3339 1.5964 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3107 -0.2629 -0.7992 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2483 2.5675 0.0184 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3041 -0.9450 -0.3799 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8455 -0.3791 0.4839 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9968 2.5731 -0.3844 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9302 3.7785 -0.0481 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3060 3.7809 -0.2498 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4053 -3.4365 -0.4665 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4407 -4.5252 -0.6741 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5263 -0.4746 -1.6370 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5300 -0.0121 -1.9754 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0587 0.7113 2.5949 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3720 0.0609 3.5331 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4380 -0.4283 2.5890 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8262 2.5962 0.1772 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9029 -0.5071 0.6883 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0734 2.6024 -0.5414 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3919 4.7154 0.0568 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0257 -2.0637 -0.6647 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8459 4.7219 -0.3029 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9208 -3.5856 0.5054 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6372 -3.5249 -1.2435 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5097 -1.3126 3.7078 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6415 -1.5204 2.1007 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9323 -4.4208 -1.6473 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2161 -4.4837 0.0984 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9704 -5.5126 -0.6332 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7373 -1.4355 -1.1555 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9397 0.3706 -1.0762 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0278 -0.4880 -2.6103 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 23 1 0 0 0 0 2 7 2 0 0 0 0 2 16 1 0 0 0 0 3 10 1 0 0 0 0 3 16 2 0 0 0 0 4 16 1 0 0 0 0 4 21 1 0 0 0 0 4 32 1 0 0 0 0 5 12 1 0 0 0 0 5 36 1 0 0 0 0 5 37 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 6 11 1 0 0 0 0 7 9 1 0 0 0 0 8 12 1 0 0 0 0 8 13 1 0 0 0 0 9 10 1 0 0 0 0 9 15 2 0 0 0 0 10 18 2 0 0 0 0 11 14 2 0 0 0 0 11 24 1 0 0 0 0 12 25 1 0 0 0 0 12 26 1 0 0 0 0 13 17 2 0 0 0 0 13 27 1 0 0 0 0 14 17 1 0 0 0 0 15 19 1 0 0 0 0 15 28 1 0 0 0 0 17 29 1 0 0 0 0 18 20 1 0 0 0 0 18 30 1 0 0 0 0 19 20 2 0 0 0 0 19 31 1 0 0 0 0 20 33 1 0 0 0 0 21 22 1 0 0 0 0 21 34 1 0 0 0 0 21 35 1 0 0 0 0 22 38 1 0 0 0 0 22 39 1 0 0 0 0 22 40 1 0 0 0 0 23 41 1 0 0 0 0 23 42 1 0 0 0 0 23 43 1 0 0 0 0 M END > 69773944 > 0.8 > 1 7 15 14 17 11 3 5 4 13 6 10 12 2 9 8 16 > 30 1 -0.36 10 0.31 11 -0.15 12 0.41 13 -0.15 14 0.08 15 -0.15 16 0.72 17 -0.15 18 -0.15 19 -0.15 2 -0.62 20 -0.15 21 0.37 23 0.28 24 0.15 27 0.15 28 0.15 29 0.15 3 -0.62 30 0.15 31 0.15 32 0.4 33 0.15 36 0.36 37 0.36 4 -0.87 5 -0.99 7 0.31 8 -0.14 > 5 > 9 1 1 acceptor 1 2 acceptor 1 4 donor 1 5 cation 1 5 donor 4 2 3 4 16 cation 6 2 3 7 9 10 16 rings 6 6 8 11 13 14 17 rings 6 9 10 15 18 19 20 rings > 23 > 0 > 0 > 0 > 0 > 0 > 1 > 4 > 0428AA7800000001 > 80.9797 > 45.702 > 10254770 206 14515249037229167195 10411042 1 18195526982860207470 10610426 29 17702650043664154443 10693767 8 18131918174167805102 10906281 52 18260839193806071336 11578080 2 17415814956279086281 11582403 64 17392439541051724309 11640471 11 17343541965394299353 11725454 13 17606374791365010181 12236239 1 17489037053569026677 12363563 72 18120103779714361886 12553582 1 18267602212318637262 12730499 353 18191868036243887845 12788726 201 17326331030548147675 13009979 54 17632305518780789531 13134695 92 18409736123036901380 13140716 1 18197224852683893080 13911987 19 18191327016673107436 14844126 61 17400926297929897954 15042514 8 17401501346657634784 15842332 3 17846513525529456595 16945 1 18339084894475833336 17539 30 17690557486122454062 1813 80 18197765618446065075 18219364 16 17976836602575998000 18915476 22 18336552736714239151 20101258 96 17907035984430658878 20626108 58 18058714811398685495 20645477 70 18335693975067287431 20671657 53 18270678649889405823 21120745 212 16598961216605987211 2255824 54 18342465880220590502 23526113 38 18187079512169190009 23559900 14 18410851100752421123 23598288 3 17402077516731793158 23598291 2 17917163739977556757 23728640 28 16895683061140661402 238 59 18265052616203538781 474 4 18197503041330692401 495365 180 18194954377720077641 57527295 17 17896879850905948407 59025328 239 18127668475130700847 59682541 52 18339342121005870335 5969126 39 18050849910673974630 633830 44 17698196110928162749 70251023 43 18266175028840049895 77492 1 17560536082820313361 81228 2 17829614959618739064 > 447.54 7.26 4.51 1.81 8.34 1.07 1.39 2.95 -3.94 -8.65 -1.1 2.06 0.68 0.29 > 973.813 > 243 > 2 5 10 $$$$