No title
1.0
14.17935469 0.00000000 0.00000000
0.00000000 14.17935469 0.00000000
0.00000000 0.00000000 14.17935469
C H O N
43 30 7 2
Direct
0.76845772 0.56361594 0.37889995 # 1 ODA_BAPP_unit_1::C1
0.74347486 0.46841397 0.37543946 # 2 ODA_BAPP_unit_1::C2
0.78119010 0.41022850 0.30561816 # 3 ODA_BAPP_unit_1::C3
0.82534034 0.60247207 0.30891114 # 4 ODA_BAPP_unit_1::C4
0.86271474 0.54470866 0.23854740 # 5 ODA_BAPP_unit_1::C5
0.84409671 0.44748809 0.23947141 # 6 ODA_BAPP_unit_1::C6
0.99582455 0.38637394 0.18660738 # 7 ODA_BAPP_unit_1::C7
0.05102296 0.30454218 0.17682443 # 8 ODA_BAPP_unit_1::C8
0.14854246 0.30868637 0.19482760 # 9 ODA_BAPP_unit_1::C9
0.03819563 0.47112806 0.21360866 # 10 ODA_BAPP_unit_1::C10
0.13449683 0.47488606 0.23153374 # 11 ODA_BAPP_unit_1::C11
0.18948699 0.39429961 0.22373922 # 12 ODA_BAPP_unit_1::C12
0.29489624 0.40046403 0.24738505 # 13 ODA_BAPP_unit_1::C13
0.34617873 0.46232892 0.17311316 # 14 ODA_BAPP_unit_1::C14
0.34190067 0.56138643 0.17802782 # 15 ODA_BAPP_unit_1::C15
0.38860025 0.61620075 0.10984483 # 16 ODA_BAPP_unit_1::C16
0.39713807 0.41900513 0.10050958 # 17 ODA_BAPP_unit_1::C17
0.44267863 0.47377592 0.03225944 # 18 ODA_BAPP_unit_1::C18
0.43813525 0.57204549 0.03655168 # 19 ODA_BAPP_unit_1::C19
0.58121243 0.66098249 0.99683560 # 20 ODA_BAPP_unit_1::C20
0.59372426 0.75310074 0.02954247 # 21 ODA_BAPP_unit_1::C21
0.68285353 0.78358495 0.05851155 # 22 ODA_BAPP_unit_1::C22
0.65773902 0.59856680 0.99418627 # 23 ODA_BAPP_unit_1::C23
0.74705183 0.62903384 0.02247859 # 24 ODA_BAPP_unit_1::C24
0.75984954 0.72218348 0.05398702 # 25 ODA_BAPP_unit_1::C25
0.30515788 0.44474416 0.34611975 # 26 ODA_BAPP_unit_1::C26
0.33859607 0.30126444 0.24753103 # 27 ODA_BAPP_unit_1::C27
0.07809567 0.73005946 0.90945504 # 28 ODA_BAPP_unit_1::C28
0.93742738 0.68858042 0.99597366 # 29 ODA_BAPP_unit_1::C29
0.91270703 0.76119153 0.91783945 # 30 ODA_BAPP_unit_1::C30
0.82529873 0.79877083 0.89502668 # 31 ODA_BAPP_unit_1::C31
0.82110022 0.86523884 0.81960600 # 32 ODA_BAPP_unit_1::C32
0.69218236 0.83306576 0.71788008 # 33 ODA_BAPP_unit_1::C33
0.62778012 0.76106786 0.74789544 # 34 ODA_BAPP_unit_1::C34
0.61405575 0.68079824 0.69033261 # 35 ODA_BAPP_unit_1::C35
0.66312388 0.67658448 0.60666555 # 36 ODA_BAPP_unit_1::C36
0.66921039 0.59386373 0.53689091 # 37 ODA_BAPP_unit_1::C37
0.76289141 0.72394940 0.47985617 # 38 ODA_BAPP_unit_1::C38
0.71769904 0.75018712 0.57482434 # 39 ODA_BAPP_unit_1::C39
0.73028818 0.83080061 0.62613126 # 40 ODA_BAPP_unit_1::C40
0.90657099 0.89340217 0.77274721 # 41 ODA_BAPP_unit_1::C41
0.99355332 0.85108877 0.79828095 # 42 ODA_BAPP_unit_1::C42
0.99333774 0.78562275 0.86990840 # 43 ODA_BAPP_unit_1::C43
0.76156719 0.33603124 0.30265269 # 44 ODA_BAPP_unit_1::H1
0.69476547 0.43956375 0.42747608 # 45 ODA_BAPP_unit_1::H2
0.84058735 0.67787342 0.30914510 # 46 ODA_BAPP_unit_1::H3
0.90587856 0.57517697 0.18285422 # 47 ODA_BAPP_unit_1::H4
0.19219521 0.24582152 0.18618880 # 48 ODA_BAPP_unit_1::H5
0.01839381 0.23811822 0.15567334 # 49 ODA_BAPP_unit_1::H6
0.99580898 0.53437068 0.22091530 # 50 ODA_BAPP_unit_1::H7
0.16708288 0.54140876 0.25168847 # 51 ODA_BAPP_unit_1::H8
0.38653712 0.69305981 0.11404937 # 52 ODA_BAPP_unit_1::H9
0.30233347 0.59562929 0.23440390 # 53 ODA_BAPP_unit_1::H10
0.40140811 0.34243512 0.09717053 # 54 ODA_BAPP_unit_1::H11
0.48178818 0.43968412 0.97556389 # 55 ODA_BAPP_unit_1::H12
0.69243736 0.85543495 0.08405541 # 56 ODA_BAPP_unit_1::H13
0.53375429 0.80094972 0.03313508 # 57 ODA_BAPP_unit_1::H14
0.64750652 0.52598311 0.97093983 # 58 ODA_BAPP_unit_1::H15
0.80674042 0.58065318 0.01928283 # 59 ODA_BAPP_unit_1::H16
0.37946077 0.45052504 0.36416828 # 60 ODA_BAPP_unit_1::H17
0.26950514 0.40025095 0.39791675 # 61 ODA_BAPP_unit_1::H18
0.27329022 0.51475981 0.34620632 # 62 ODA_BAPP_unit_1::H19
0.41301452 0.30621753 0.26618807 # 63 ODA_BAPP_unit_1::H20
0.33172882 0.27012386 0.17762227 # 64 ODA_BAPP_unit_1::H21
0.30220143 0.25728923 0.29895962 # 65 ODA_BAPP_unit_1::H22
0.76180209 0.77774040 0.93296916 # 66 ODA_BAPP_unit_1::H23
0.58957752 0.76834991 0.81416948 # 67 ODA_BAPP_unit_1::H24
0.56667137 0.62416793 0.71158090 # 68 ODA_BAPP_unit_1::H25
0.76795582 0.89124298 0.59699335 # 69 ODA_BAPP_unit_1::H26
0.90464106 0.94736211 0.71810375 # 70 ODA_BAPP_unit_1::H27
0.05866537 0.86949508 0.76193246 # 71 ODA_BAPP_unit_1::H28
0.08205441 0.62254199 0.03179703 # 72 H_head
0.82958943 0.74663708 0.07523465 # 73 H_tail
0.89107127 0.38383021 0.16895906 # 74 ODA_BAPP_unit_1::O1
0.48620283 0.63002814 0.96240179 # 75 ODA_BAPP_unit_1::O2
0.16878767 0.73455103 0.87809201 # 76 ODA_BAPP_unit_1::O3
0.87694602 0.64920344 0.05916709 # 77 ODA_BAPP_unit_1::O4
0.72742598 0.90340658 0.78694373 # 78 ODA_BAPP_unit_1::O5
0.62462995 0.50907972 0.54445437 # 79 ODA_BAPP_unit_1::O6
0.81734976 0.78085252 0.42455291 # 80 ODA_BAPP_unit_1::O7
0.04171543 0.66967828 0.98885557 # 81 ODA_BAPP_unit_1::N1
0.73509603 0.62361141 0.45956749 # 82 ODA_BAPP_unit_1::N2