Optical_BPDAPDA2
1.0
10.68520113 0.00000000 0.00000000
0.00000000 10.68520113 0.00000000
0.00000000 0.00000000 10.68520113
C H N O
44 22 4 8
Direct
0.89167668 0.10851568 0.41438476 # 1 Untitled_1::C1
0.95717831 0.11456368 0.52658115 # 2 Untitled_1::C2
0.07762067 0.06275597 0.53508445 # 3 Untitled_1::C3
0.93704253 0.04817863 0.30974994 # 4 Untitled_1::C4
0.05279939 0.99100513 0.32016151 # 5 Untitled_1::C5
0.12799239 0.99900668 0.42913538 # 6 Untitled_1::C6
0.76937483 0.16871836 0.42582711 # 7 Untitled_1::C7
0.87055836 0.17778434 0.61912581 # 8 Untitled_1::C8
0.25137795 0.93281419 0.42490501 # 9 Untitled_1::C9
0.32450029 0.90320285 0.53157569 # 10 Untitled_1::C10
0.43049346 0.82860847 0.51554810 # 11 Untitled_1::C11
0.29326277 0.88804439 0.30720347 # 12 Untitled_1::C12
0.39724792 0.81175005 0.29249214 # 13 Untitled_1::C13
0.46582853 0.78426063 0.39837141 # 14 Untitled_1::C14
0.58186843 0.71089465 0.40881864 # 15 Untitled_1::C15
0.51850397 0.77322606 0.60876063 # 16 Untitled_1::C16
0.71279064 0.63362859 0.59015557 # 17 Untitled_1::C17
0.72242610 0.61368890 0.72000365 # 18 Untitled_1::C18
0.81827290 0.53916810 0.76776538 # 19 Untitled_1::C19
0.80289792 0.57844190 0.51077360 # 20 Untitled_1::C20
0.89756097 0.50400876 0.56079807 # 21 Untitled_1::C21
0.90586295 0.48328616 0.68930601 # 22 Untitled_1::C22
0.71410023 0.91403861 0.04555289 # 23 Untitled_2::C1
0.71701889 0.93728318 0.91701132 # 24 Untitled_2::C2
0.81349721 0.89504690 0.84249705 # 25 Untitled_2::C3
0.80784919 0.84330851 0.10146126 # 26 Untitled_2::C4
0.90603219 0.80045186 0.02626225 # 27 Untitled_2::C5
0.91221105 0.82561831 0.89672449 # 28 Untitled_2::C6
0.60072087 0.97524665 0.09810933 # 29 Untitled_2::C7
0.60204090 0.00803360 0.88131929 # 30 Untitled_2::C8
0.01254716 0.77306391 0.81677191 # 31 Untitled_2::C9
0.11012499 0.69792119 0.86625579 # 32 Untitled_2::C10
0.18976587 0.63793503 0.78293713 # 33 Untitled_2::C11
0.00569931 0.79013559 0.68605410 # 34 Untitled_2::C12
0.08471372 0.72842468 0.60339194 # 35 Untitled_2::C13
0.17471442 0.65054007 0.65461504 # 36 Untitled_2::C14
0.26196282 0.56719335 0.58940455 # 37 Untitled_2::C15
0.29459403 0.54852255 0.80491059 # 38 Untitled_2::C16
0.43931630 0.42678653 0.65845270 # 39 Untitled_2::C17
0.51718442 0.37542503 0.75163898 # 40 Untitled_2::C18
0.62226570 0.30398085 0.71956929 # 41 Untitled_2::C19
0.46901780 0.40147687 0.53323369 # 42 Untitled_2::C20
0.57377406 0.33261532 0.50212583 # 43 Untitled_2::C21
0.65291815 0.28183432 0.59371300 # 44 Untitled_2::C22
0.13111593 0.07040408 0.62194791 # 45 Untitled_1::H1
0.88130335 0.04356651 0.22438788 # 46 Untitled_1::H2
0.08339173 0.93578782 0.24042834 # 47 Untitled_1::H3
0.29859818 0.93509058 0.62515422 # 48 Untitled_1::H4
0.24368242 0.91398815 0.22226442 # 49 Untitled_1::H5
0.42444167 0.77503164 0.20123836 # 50 Untitled_1::H6
0.82243363 0.52253209 0.86838842 # 51 Untitled_1::H7
0.65349088 0.65402877 0.78278004 # 52 Untitled_1::H8
0.79673186 0.59145665 0.41023463 # 53 Untitled_1::H9
0.96580145 0.46182746 0.49754625 # 54 Untitled_1::H10
0.80916382 0.91535392 0.74291513 # 55 Untitled_2::H1
0.80357520 0.81982987 0.20065107 # 56 Untitled_2::H2
0.97852299 0.74332168 0.06994855 # 57 Untitled_2::H3
0.12199663 0.68295110 0.96654476 # 58 Untitled_2::H4
0.93279220 0.84864073 0.64607398 # 59 Untitled_2::H5
0.07449545 0.73776542 0.50253661 # 60 Untitled_2::H6
0.68176692 0.26769424 0.79379106 # 61 Untitled_2::H7
0.49688846 0.39310169 0.84992543 # 62 Untitled_2::H8
0.41141691 0.43803698 0.45833750 # 63 Untitled_2::H9
0.59268104 0.31815012 0.40379870 # 64 Untitled_2::H10
0.97833848 0.42278321 0.72783348 # 65 H_head
0.45763861 0.07653003 0.00136330 # 66 H_tail
0.75932864 0.21174322 0.55174530 # 67 Untitled_1::N1
0.61166732 0.70505541 0.53900266 # 68 Untitled_1::N2
0.53795194 0.02587306 0.99416420 # 69 Untitled_2::N1
0.33585569 0.50752031 0.68398014 # 70 Untitled_2::N2
0.88852109 0.19457560 0.73086334 # 71 Untitled_1::O1
0.69323310 0.17754884 0.34092075 # 72 Untitled_1::O2
0.51115150 0.77952000 0.72271844 # 73 Untitled_1::O3
0.64178849 0.66564942 0.32222539 # 74 Untitled_1::O4
0.56775082 0.04370654 0.77821250 # 75 Untitled_2::O1
0.56618658 0.98339222 0.20664753 # 76 Untitled_2::O2
0.33743890 0.51471038 0.90539101 # 77 Untitled_2::O3
0.26660457 0.55243777 0.47572296 # 78 Untitled_2::O4