81
#TiCat2Lip_Penta_DMSO
Ti         0.45450        0.66919        0.20563
O         -1.08802        1.29117       -0.73539
O         -0.69706        0.81219        1.69484
C         -1.78971        1.54325        1.45161
C         -4.00194        3.01184        0.65293
C         -2.65902        2.03416        2.40621
C         -2.01915        1.80029        0.08502
C         -3.12088        2.53102       -0.31515
C         -3.77182        2.76776        1.99684
H         -2.46280        1.84532        3.45396
H         -3.29134        2.70680       -1.37037
H         -4.45721        3.15579        2.74002
H         -4.86685        3.58906        0.34957
O          2.15893        0.55289        1.17596
O          1.70915        1.06496       -1.27573
C          3.16755        1.11192        0.52319
C          5.17386        2.20661       -1.07398
C          2.92416        1.36366       -0.85589
C          4.39822        1.43052        1.07673
C          5.40181        1.98334        0.27319
C          3.93496        1.89631       -1.64441
H          4.55189        1.27519        2.13870
H          6.35556        2.24751        0.71297
H          3.74279        2.07612       -2.69562
H          5.95326        2.63636       -1.69103
O          0.26016       -1.18061       -0.19997
P          0.35021       -2.69842       -0.30362
O          1.29166       -3.14775        0.92468
O          0.83161       -3.23645       -1.58335
O         -1.01509       -3.30422        0.20632
C          2.62952       -3.46720        0.64377
H          2.67060       -4.34128       -0.01044
H          3.08797       -3.71616        1.60298
C          3.30796       -2.26509       -0.01453
H          3.10719       -1.36352        0.56406
H          2.89935       -2.13524       -1.01623
N          4.80337       -2.38580       -0.16775
C          5.25356       -1.34451       -1.14053
C          5.17821       -3.72607       -0.69241
C          5.47470       -2.13503        1.13730
C         -2.17870       -3.23753       -0.61351
H         -1.91671       -3.45354       -1.65282
H         -2.84524       -4.00968       -0.24002
C         -2.84300       -1.86382       -0.54751
H         -2.20987       -1.12754       -1.04491
O         -2.92014       -1.35300        0.78072
C         -3.53571       -2.03368        1.75286
C         -3.40433       -1.30634        3.05674
H         -3.99550       -0.39047        3.00972
H         -2.36718       -1.00998        3.21233
H         -3.76010       -1.93949        3.86475
O         -4.11969       -3.07392        1.59168
C         -4.18764       -1.89019       -1.24425
H         -4.90825       -2.50367       -0.70593
H         -4.07240       -2.29553       -2.25296
O         -4.64757       -0.54510       -1.31631
C         -5.85478       -0.35247       -1.86025
O         -6.53160       -1.23972       -2.30498
C         -6.21960        1.10372       -1.84681
H         -6.01307        1.53423       -0.86759
H         -7.26670        1.21853       -2.11262
H         -5.59905        1.63223       -2.57248
H          4.79638       -1.55056       -2.10502
H          4.93847       -0.36806       -0.78390
H          6.33834       -1.38628       -1.21597
H          6.23930       -3.72181       -0.93246
H          4.97648       -4.48364        0.05998
H          4.59174       -3.92739       -1.58640
H          6.54864       -2.25489        1.00861
H          5.24470       -1.11689        1.44538
H          5.10841       -2.84444        1.87431
S          0.62453        4.17944        0.03824
C          0.33925        3.92912       -1.71171
H          1.08258        3.23835       -2.10651
H          0.37846        4.90378       -2.19856
H         -0.65071        3.48914       -1.80945
C          2.30032        4.80924       -0.05859
H          2.93505        4.09138       -0.57756
H          2.64355        4.94027        0.96598
H          2.28383        5.77172       -0.57059
O          0.76183        2.83044        0.67753
