30
1-decene
C                 -2.05940300   -0.30075500    0.16369200
C                 -0.78690300    0.51636000    0.07823700
H                 -2.03477400   -0.92177500    1.06759200
H                 -2.10801700   -1.00123100   -0.67776800
H                 -0.81424600    1.14238900   -0.82246000
H                 -0.74537900    1.21471000    0.92361000
C                  0.46755900   -0.33271900    0.06418500
C                  1.74304700    0.48160700   -0.00784600
H                  0.42904900   -1.02631100   -0.78499900
H                  0.48922500   -0.96414200    0.96137000
C                  2.99690200   -0.36814500   -0.01832000
H                  1.72286200    1.11292000   -0.90516100
H                  1.78032200    1.17536800    0.84148500
C                  4.27449800    0.44513900   -0.08197000
H                  3.01462000   -1.00308600    0.87667300
H                  2.96293500   -1.05929000   -0.87004100
H                  4.25343800    1.07746500   -0.97634300
H                  4.30374100    1.13439100    0.76896300
C                  5.51609300   -0.42170600   -0.08929500
H                  5.51539000   -1.09689800   -0.94809100
H                  5.56420000   -1.04097700    0.80940000
H                  6.43099000    0.16965000   -0.13349000
C                 -3.31641600    0.55613600    0.17587400
H                 -3.24375900    1.26784400    1.00785600
H                 -3.36707100    1.15474100   -0.73994100
C                 -4.55566400   -0.25578000    0.31660900
C                 -5.54631400   -0.29463200   -0.55761500
H                 -4.61410100   -0.87476700    1.21011600
H                 -6.41761200   -0.91831700   -0.40833300
H                 -5.52220100    0.30428900   -1.46174600
31
decanal
C                 -3.97811500   -0.78119200   -0.00003000
C                 -2.78020300    0.13964300   -0.00028000
H                 -3.96412400   -1.45610700   -0.86604400
H                 -3.96405000   -1.45567300    0.86632700
C                 -1.46783000   -0.61720000    0.00015500
H                 -2.83022100    0.80137800   -0.87050800
H                 -2.83048600    0.80213700    0.86933200
C                 -0.25737900    0.29345100   -0.00007500
H                 -1.42499000   -1.27894500    0.87474800
H                 -1.42480900   -1.27961800   -0.87392000
H                 -0.29989300    0.95479500   -0.87427700
H                 -0.29993000    0.95528500    0.87375200
C                  1.05753200   -0.45863900    0.00015100
C                  2.26908600    0.45077500    0.00000000
H                  1.09893700   -1.12063900   -0.87404600
H                  1.09886700   -1.12026200    0.87463600
C                  3.58347400   -0.30198800    0.00006900
H                  2.22799100    1.11246700   -0.87431600
H                  2.22803000    1.11272800    0.87412300
C                  4.79728500    0.60584400   -0.00001100
H                  3.62486600   -0.96412800    0.87431500
H                  3.62486200   -0.96427100   -0.87407200
H                  4.75235800    1.26546500   -0.87346000
H                  4.75244700    1.26549800    0.87341900
C                 -5.30241800   -0.08728200   -0.00011000
O                 -5.45397600    1.10034500    0.00024100
H                 -6.18121600   -0.77268700   -0.00050000
C                  6.10025300   -0.16574200   -0.00006800
H                  6.96892900    0.49308400   -0.00009200
H                  6.17210400   -0.80965900    0.87949100
H                  6.17203300   -0.80962900   -0.87965400
32
decanoic acid
C                 -3.45687200   -0.62536700   -0.00008600
C                 -2.23850800    0.26893500    0.00010600
H                 -3.45975100   -1.29302400   -0.86792500
H                 -3.45987200   -1.29331400    0.86752600
C                 -0.94691900   -0.52247600   -0.00006000
H                 -2.27106700    0.93122400   -0.87029200
H                 -2.27106500    0.93086600    0.87077900
C                  0.28629100    0.35712700    0.00012100
H                 -0.92138200   -1.18550300    0.87412800
H                 -0.92138800   -1.18513400   -0.87452700
H                  0.26068000    1.01971500   -0.87379800
H                  0.26070300    1.01932500    0.87433600
C                  1.58163900   -0.42816300   -0.00007100
C                  2.81570500    0.45053900    0.00013000
H                  1.60623400   -1.09054700   -0.87457500
H                  1.60624500   -1.09095400    0.87412400
C                  4.11074600   -0.33504300   -0.00007800
H                  2.79126400    1.11336200   -0.87395900
H                  2.79128100    1.11292700    0.87454900
C                  5.34699500    0.54210700    0.00012500
H                  4.13550100   -0.99825900    0.87396600
H                  4.13548300   -0.99782800   -0.87444900
H                  5.31858900    1.20284500   -0.87317300
H                  5.31862300    1.20239700    0.87376300
C                  6.63005800   -0.26214400   -0.00010700
H                  6.68542000   -0.90745000   -0.87985100
H                  6.68545200   -0.90791100    0.87929600
C                 -4.75233000    0.12473600   -0.00006200
O                 -4.88152200    1.31555000   -0.00024800
O                 -5.80251000   -0.71734200    0.00021300
H                 -6.59473600   -0.16429300    0.00019700
H                  7.51522000    0.37438800    0.00004300
32
1-chlorodecane
C                -6.85098500   -0.44003500   -0.00001600
C                -5.60943600    0.42686700   -0.00001100
H                -7.76653700    0.15189800   -0.00016600
H                -6.87430400   -1.08765300   -0.87947800
H                -6.87444900   -1.08743900    0.87959900
C                -4.33078200   -0.38729100   -0.00002400
H                -5.61378000    1.08802200   -0.87343700
H                -5.61378900    1.08798700    0.87344700
C                -3.07738500    0.46318600   -0.00003100
H                -4.32210900   -1.05061900    0.87415600
H                -4.32212100   -1.05062100   -0.87420300
H                -3.08681200    1.12614400   -0.87435800
H                -3.08683200    1.12618000    0.87426900
C                -1.79966000   -0.35089100    0.00000600
C                -0.54702400    0.50108500    0.00004400
H                -1.78972400   -1.01374300   -0.87426000
H                -1.78976500   -1.01371500    0.87429500
C                 0.73071100   -0.31264300    0.00005300
H                -0.55704700    1.16386100   -0.87430400
H                -0.55709500    1.16379000    0.87444700
C                 1.98138100    0.54314000    0.00002300
H                 0.74269300   -0.97472600    0.87441300
H                 0.74268600   -0.97477400   -0.87427200
H                 1.96975900    1.20446100   -0.87500400
H                 1.96976500    1.20452600    0.87500200
C                 3.25663100   -0.27976200    0.00004800
C                 4.47579100    0.60148000   -0.00003000
H                 3.28099400   -0.93500900   -0.87587700
H                 3.28102600   -0.93491100    0.87604400
H                 4.51453600    1.23628300   -0.88422700
H                 4.51459600    1.23637700    0.88410000
Cl                5.99193300   -0.36806700   -0.00003300
33
1-decanol
C               -0.02254900    0.45781400   -0.00001600
H               -0.02566800    1.12079100   -0.87441100
H               -0.02567300    1.12079900    0.87437400
C                1.24711200   -0.36870100   -0.00000300
C                2.50938000    0.46899100    0.00003400
H                1.24989300   -1.03179900   -0.87421000
H                1.24987000   -1.03179600    0.87420600
C                3.77812300   -0.35846600    0.00001900
H                2.50678600    1.13212100   -0.87423800
H                2.50675600    1.13199700    0.87440300
C                5.04241200    0.47781800   -0.00002100
H                3.78121200   -1.02191300    0.87417600
H                3.78118300   -1.02195100   -0.87411000
H                5.03552100    1.13887900   -0.87353100
H                5.03554300    1.13893700    0.87344700
C                6.29869600   -0.36780300   -0.00000900
H                6.33292400   -1.01488600   -0.87951700
H                6.33294700   -1.01483000    0.87953900
H                7.20420800    0.23943600   -0.00004100
C               -1.28347800   -0.38165100   -0.00001300
C               -2.55357900    0.44443000   -0.00001200
H               -1.28080700   -1.04443300    0.87413500
H               -1.28080900   -1.04444000   -0.87415600
C               -3.80954300   -0.40195900   -0.00000100
H               -2.55477600    1.10681900    0.87472900
H               -2.55478500    1.10681000   -0.87475800
H               -3.82203600   -1.05895800   -0.87582900
H               -3.82202400   -1.05895200    0.87583200
C               -5.06506000    0.42864800    0.00000500
H               -5.07098500    1.08401700   -0.88348400
H               -5.07098400    1.08400700    0.88350200
O               -6.17247300   -0.44151100    0.00000000
H               -6.97759500    0.07670300    0.00003700
34
1-decanamine
C               -0.01154200    0.46088500   -0.00000400
H               -0.01342100    1.12394500   -0.87427900
H               -0.01342300    1.12388900    0.87431400
C                1.25632300   -0.36826500   -0.00002900
C                2.52028400    0.46690600    0.00001600
H                1.25792700   -1.03133200   -0.87434300
H                1.25791400   -1.03140300    0.87423200
C                3.78754400   -0.36282000   -0.00000600
H                2.51886400    1.13001700   -0.87427200
H                2.51884900    1.12995200    0.87435200
C                5.05321900    0.47136500    0.00003100
H                3.78952400   -1.02630700    0.87417700
H                3.78953600   -1.02624400   -0.87423500
H                5.04732500    1.13250700   -0.87343100
H                5.04731800    1.13244200    0.87354200
C                6.30814100   -0.37613200    0.00000500
H                6.34145800   -1.02321000   -0.87957700
H                6.34145200   -1.02327600    0.87953900
H                7.21455300    0.22981600    0.00003100
C               -1.27486900   -0.37516900   -0.00002900
C               -2.54330900    0.45336600   -0.00002000
H               -1.27309100   -1.03821800    0.87423000
H               -1.27308200   -1.03818400   -0.87431400
C               -3.80693000   -0.38231100    0.00000200
H               -2.54471300    1.11657600    0.87417000
H               -2.54473200    1.11656600   -0.87421800
H               -3.81229400   -1.04385100   -0.87585900
H               -3.81230500   -1.04378500    0.87591100
C               -5.07293100    0.45409300   -0.00003300
H               -5.06868900    1.11691900   -0.87188700
H               -5.06863800    1.11705700    0.87171300
N               -6.32311500   -0.28716400    0.00005400
H               -6.36706100   -0.89269000   -0.81017800
H               -6.36704200   -0.89253700    0.81040200
80
Acrolein + 24 water molecules from molecular dynamics
O      13.142868    13.900750   13.040174
C      12.904248    12.917496   12.362377
H      13.590796    12.622664   11.539698
C      11.734155    12.052676   12.550572
H      11.040566    12.317183   13.350345
C      11.546755    10.990373   11.762044
H      12.255645    10.748893   10.968265
H      10.686965    10.331966   11.878525
O      14.26400     11.62400      8.86400
H      13.51400     11.64400      8.20400
H      15.04400     12.11400      8.49400
O       9.17400     12.46400     17.63300
H       8.26400     12.86400     17.74300
H       9.31400     12.20400     16.68300
O       9.20400     11.88400     15.03300
H       8.44400     11.27400     15.28300
H      10.01400     11.33400     14.83300
O      11.09400      9.20400      9.20400
H      11.64400      8.73400      9.89400
H      10.65400      8.53400      8.61400
O      15.24400     14.72400     10.97400
H      14.79400     14.59400     11.85400
H      15.77400     13.90400     10.75400
O      11.59400     13.81400     16.90300
H      12.42400     13.26400     16.97300
H      10.82400     13.32400     17.31300
O      11.41400     17.47400     11.52400
H      12.01400     17.34400     12.31400
H      11.16400     16.58400     11.14400
O      17.30400     13.00400     13.00400
H      17.65400     13.14400     13.93400
H      16.61400     12.28400     13.01400
O      15.35400     13.44400     15.23300
H      16.32400     13.31400     15.05300
H      15.08400     14.37400     14.95300
O      12.61400      7.70400     10.94400
H      12.12400      7.29400     11.71400
H      13.49400      7.25400     10.82400
O       8.65400      9.20400     12.58400
H       8.35400      8.25400     12.60400
H       8.25400      9.70400     13.35400
O      11.40400     10.15400     15.51300
H      12.17400     10.78400     15.59300
H      11.07400      9.91400     16.41300
O      15.54400      7.58400     10.79400
H      15.90400      7.33400     11.70400
H      15.35400      8.56400     10.77400
O      15.26400     11.10400     13.70400
H      15.56400     10.27400     14.17400
H      14.65400     11.62400     14.30400
O      10.75400      7.85400     14.30300
H      11.18400      8.70400     14.60300
H       9.84400      8.05400     13.92400
O      12.17400     11.02400      7.31400
H      11.44400     11.70400      7.23400
H      11.92400     10.33400      7.99400
O      15.10400     10.12400     11.13400
H      14.89400     10.50400     12.03400
H      14.71400     10.71400     10.42400
O      13.80400     12.07400     17.04300
H      14.47400     12.43400     16.39300
H      14.24400     11.44400     17.67300
O      13.58400     15.23400      8.66400
H      14.33400     15.03400      8.03400
H      13.90400     15.16400      9.60400
O       8.50400     10.11400     10.09400
H       8.36400      9.66400     10.98400
H       9.34400      9.76400      9.67400
O       7.34400     13.92400     13.77400
H       8.11400     13.31400     13.95400
H       7.45400     14.32400     12.86400
O       7.47400     12.43400     10.13400
H       7.83400     11.52400     10.33400
H       7.25400     12.49400      9.16400
O      13.44400     17.35400     13.53400
H      14.06400     17.42400     14.31400
H      12.56400     16.99400     13.84400
O      10.95400     15.78400     14.83300
H       9.95400     15.81400     14.86300
H      11.28400     15.07400     15.45300
