No title
1.0
9.14413328 0.00000000 0.00000000
0.00000000 9.14413328 0.00000000
0.00000000 0.00000000 9.14413328
C H N O
28 16 2 5
Direct
0.60900961 0.12693381 0.85893502 # 1 BPDA_ODA_unit_1::C1
0.61866872 0.22126473 0.73856316 # 2 BPDA_ODA_unit_1::C2
0.68161692 0.35858590 0.74927092 # 3 BPDA_ODA_unit_1::C3
0.66675455 0.16742065 0.99349932 # 4 BPDA_ODA_unit_1::C4
0.73373271 0.30441392 0.00407698 # 5 BPDA_ODA_unit_1::C5
0.74076482 0.40275067 0.88508126 # 6 BPDA_ODA_unit_1::C6
0.53312253 0.99060562 0.81163356 # 7 BPDA_ODA_unit_1::C7
0.55260886 0.14649392 0.60935196 # 8 BPDA_ODA_unit_1::C8
0.80818774 0.54927834 0.90223696 # 9 BPDA_ODA_unit_1::C9
0.86388771 0.62560185 0.77982088 # 10 BPDA_ODA_unit_1::C10
0.92164737 0.76400662 0.80116223 # 11 BPDA_ODA_unit_1::C11
0.81563993 0.61638278 0.04119803 # 12 BPDA_ODA_unit_1::C12
0.87762427 0.75446694 0.06213520 # 13 BPDA_ODA_unit_1::C13
0.92957137 0.82757113 0.93959328 # 14 BPDA_ODA_unit_1::C14
0.99452480 0.97529897 0.92541512 # 15 BPDA_ODA_unit_1::C15
0.98076233 0.86966657 0.69282998 # 16 BPDA_ODA_unit_1::C16
0.07532518 0.12888671 0.70980673 # 17 BPDA_ODA_unit_1::C17
0.03571970 0.16871766 0.56666364 # 18 BPDA_ODA_unit_1::C18
0.08721182 0.29833808 0.50517092 # 19 BPDA_ODA_unit_1::C19
0.16644359 0.22239081 0.79077607 # 20 BPDA_ODA_unit_1::C20
0.21582393 0.35289110 0.72983173 # 21 BPDA_ODA_unit_1::C21
0.17733918 0.39119072 0.58687708 # 22 BPDA_ODA_unit_1::C22
0.26347816 0.54855451 0.39285626 # 23 BPDA_ODA_unit_1::C23
0.23631748 0.68791040 0.33610793 # 24 BPDA_ODA_unit_1::C24
0.28609752 0.72221570 0.19586804 # 25 BPDA_ODA_unit_1::C25
0.33730184 0.44288018 0.31071693 # 26 BPDA_ODA_unit_1::C26
0.38435849 0.47877079 0.16983711 # 27 BPDA_ODA_unit_1::C27
0.36026850 0.61816781 0.11196737 # 28 BPDA_ODA_unit_1::C28
0.68266056 0.43076672 0.65435094 # 29 BPDA_ODA_unit_1::H1
0.66228120 0.09420115 0.08757483 # 30 BPDA_ODA_unit_1::H3
0.78428669 0.33447307 0.10778073 # 31 BPDA_ODA_unit_1::H4
0.86346667 0.57750851 0.67068474 # 32 BPDA_ODA_unit_1::H7
0.76866235 0.56047323 0.13550732 # 33 BPDA_ODA_unit_1::H8
0.88345009 0.80364678 0.17070677 # 34 BPDA_ODA_unit_1::H9
0.05666913 0.32705476 0.39348963 # 35 BPDA_ODA_unit_1::H10
0.96512638 0.09798247 0.50213515 # 36 BPDA_ODA_unit_1::H11
0.19682287 0.19456585 0.90232412 # 37 BPDA_ODA_unit_1::H12
0.28468645 0.42692447 0.79317609 # 38 BPDA_ODA_unit_1::H13
0.26680234 0.83155380 0.15189616 # 39 BPDA_ODA_unit_1::H14
0.17641064 0.76706955 0.40239439 # 40 BPDA_ODA_unit_1::H15
0.36115495 0.33559072 0.35694185 # 41 BPDA_ODA_unit_1::H16
0.44283622 0.39646643 0.10591553 # 42 BPDA_ODA_unit_1::H17
0.40040776 0.64725384 0.00344082 # 43 H_head
0.45194367 0.93591007 0.59903521 # 44 H_tail
0.50403090 0.01126355 0.66233522 # 45 BPDA_ODA_unit_1::N1
0.02158081 0.99670796 0.77298531 # 46 BPDA_ODA_unit_1::N2
0.54302549 0.18839766 0.48256406 # 47 BPDA_ODA_unit_1::O1
0.50088051 0.88170090 0.88252949 # 48 BPDA_ODA_unit_1::O2
0.99165975 0.85382577 0.56028596 # 49 BPDA_ODA_unit_1::O3
0.01918462 0.06378468 0.02266613 # 50 BPDA_ODA_unit_1::O4
0.22394933 0.52611139 0.53827249 # 51 BPDA_ODA_unit_1::O5