No title
1.0
5.07574678 0.00000000 0.00000000
0.00000000 5.07574678 0.00000000
0.00000000 0.00000000 5.07574678
C H N O
30 20 2 4
Direct
0.62899936 0.62653326 0.33356467 # 1 BPDA_mTB_unit_1::C1
0.41391784 0.62547738 0.47662382 # 2 BPDA_mTB_unit_1::C2
0.25075589 0.60590721 0.82586778 # 3 BPDA_mTB_unit_1::C3
0.68008526 0.16346228 0.04304226 # 4 BPDA_mTB_unit_1::C4
0.56758980 0.26979632 0.43748069 # 5 BPDA_mTB_unit_1::C5
0.58630623 0.96933211 0.17618399 # 6 BPDA_mTB_unit_1::C6
0.94937095 0.67928618 0.10002010 # 7 BPDA_mTB_unit_1::C7
0.57190701 0.38499100 0.02450980 # 8 BPDA_mTB_unit_1::C8
0.41589117 0.41422934 0.83282475 # 9 BPDA_mTB_unit_1::C9
0.70888213 0.58180606 0.09991016 # 10 BPDA_mTB_unit_1::C10
0.10250494 0.50602430 0.00003030 # 11 BPDA_mTB_unit_1::C11
0.76591376 0.51175865 0.73777345 # 12 BPDA_mTB_unit_1::C12
0.69688509 0.06484092 0.81108758 # 13 BPDA_mTB_unit_1::C13
0.74372034 0.44712320 0.48814841 # 14 BPDA_mTB_unit_1::C14
0.22088805 0.77781195 0.41505603 # 15 BPDA_mTB_unit_1::C15
0.42259282 0.32842082 0.22005288 # 16 BPDA_mTB_unit_1::C16
0.24391038 0.15126650 0.23797966 # 17 BPDA_mTB_unit_1::C17
0.22795426 0.01582369 0.02523040 # 18 BPDA_mTB_unit_1::C18
0.99287710 0.69891555 0.35224565 # 19 BPDA_mTB_unit_1::C19
0.98301128 0.19763433 0.66664164 # 20 BPDA_mTB_unit_1::C20
0.54691284 0.81386623 0.59261842 # 21 BPDA_mTB_unit_1::C21
0.58103546 0.01578598 0.42533896 # 22 BPDA_mTB_unit_1::C22
0.22298200 0.17882135 0.60823382 # 23 BPDA_mTB_unit_1::C23
0.41853894 0.85204458 0.03090335 # 24 BPDA_mTB_unit_1::C24
0.00153505 0.91343255 0.00338513 # 25 BPDA_mTB_unit_1::C25
0.92034268 0.95927002 0.76027369 # 26 BPDA_mTB_unit_1::C26
0.29274600 0.18878574 0.85524005 # 27 BPDA_mTB_unit_1::C27
0.38735917 0.38311067 0.57388489 # 28 BPDA_mTB_unit_1::C28
0.77208908 0.82312268 0.45076653 # 29 BPDA_mTB_unit_1::C31
0.94167692 0.35495142 0.86189708 # 30 BPDA_mTB_unit_1::C30
0.02041037 0.95981838 0.29956315 # 31 BPDA_mTB_unit_1::H1
0.07647750 0.46686967 0.61042091 # 32 BPDA_mTB_unit_1::H2
0.91093306 0.96097327 0.53758334 # 33 BPDA_mTB_unit_1::H3
0.39975469 0.67301565 0.09784801 # 34 BPDA_mTB_unit_1::H4
0.24209402 0.79618228 0.81663819 # 35 BPDA_mTB_unit_1::H5
0.05197509 0.06081603 0.39301387 # 36 BPDA_mTB_unit_1::H6
0.33368652 0.04345227 0.37266756 # 37 BPDA_mTB_unit_1::H7
0.59375299 0.58863165 0.77328062 # 38 BPDA_mTB_unit_1::H8
0.66564024 0.70779084 0.95497745 # 39 BPDA_mTB_unit_1::H9
0.07364419 0.24267457 0.18146855 # 40 BPDA_mTB_unit_1::H11
0.91975933 0.01686464 0.13992777 # 41 BPDA_mTB_unit_1::H13
0.96650556 0.19200119 0.96591790 # 42 BPDA_mTB_unit_1::H14
0.86412540 0.11470495 0.35336580 # 43 BPDA_mTB_unit_1::H16
0.83639474 0.19685771 0.54128834 # 44 BPDA_mTB_unit_1::H17
0.74197314 0.86955845 0.12539304 # 45 BPDA_mTB_unit_1::H18
0.44976700 0.10817300 0.78044427 # 46 BPDA_mTB_unit_1::H19
0.17708839 0.60893442 0.65068264 # 47 BPDA_mTB_unit_1::H20
0.30024126 0.84221483 0.25272725 # 48 BPDA_mTB_unit_1::H21
0.63623399 0.21868013 0.70468522 # 49 H_head
0.09746923 0.32858832 0.36452433 # 50 H_tail
0.98717179 0.46689078 0.43811406 # 51 BPDA_mTB_unit_1::N1
0.55419422 0.86347463 0.82561207 # 52 BPDA_mTB_unit_1::N2
0.91669132 0.70001240 0.73365784 # 53 BPDA_mTB_unit_1::O1
0.84135063 0.24585551 0.21021262 # 54 BPDA_mTB_unit_1::O2
0.25809480 0.50563099 0.19557524 # 55 BPDA_mTB_unit_1::O3
0.22046579 0.92912373 0.60298424 # 56 BPDA_mTB_unit_1::O4