KEYS **** A: Structure ID. B: Crystal Density, in grams per cubic centimeter (g/cm3). C: Lattice Energy, in kJ/mol. D: Number of hydrogen bonds per molecule. E: Number of pi-pi stacking modes per molecule. **** A,B,C,D,E --------------------------------------- TH5_00001,1.2196,-253.0598,12,0 TH5_00002,1.4282,-232.1589,8,4 TH5_00003,1.3768,-230.603,8,1 TH5_00004,1.3369,-227.1206,10,5 TH5_00005,1.3849,-224.7152,6,6 TH5_00006,1.3018,-223.7121,6,0 TH5_00007,1.3152,-222.4945,8,1 TH5_00008,1.3401,-222.281,10,1 TH5_00009,1.3998,-222.1434,6,7 TH5_00010,1.3973,-220.6786,4,0 TH5_00011,1.1628,-220.5368,10,1 TH5_00012,0.7303,-220.0274,12,1 TH5_00013,1.3233,-216.7741,8,3 TH5_00014,0.9991,-216.2687,12,1 TH5_00015,1.3833,-216.0427,6,1 TH5_00016,1.2765,-215.8358,8,0 TH5_00017,1.2134,-215.727,8,3 TH5_00018,0.7267,-215.47,12,1 TH5_00019,1.2676,-215.0691,8,0 TH5_00020,1.1025,-213.9301,8,3 TH5_00021,1.1337,-213.0845,8,0 TH5_00022,1.2609,-212.803,8,1 TH5_00023,1.2358,-212.5376,6,0 TH5_00024,1.1652,-212.5096,8,3 TH5_00025,1.2132,-212.2854,8,0 TH5_00026,1.2961,-212.0549,6,3 TH5_00027,1.0172,-211.3343,8,0 TH5_00028,1.4006,-211.1942,6,3 TH5_00029,1.0622,-210.0932,8,0 TH5_00030,1.1426,-209.8135,6,3 TH5_00031,1.2929,-209.4535,6,3 TH5_00032,1.2696,-209.346,10,3 TH5_00033,1.3205,-209.3459,8,3 TH5_00034,1.2824,-208.9349,6,0 TH5_00035,1.2973,-208.6196,6,3 TH5_00036,1.2776,-208.2351,6,5 TH5_00037,1.2769,-207.856,8,0 TH5_00038,1.2999,-207.6922,6,4 TH5_00039,0.7208,-207.59,8,3 TH5_00040,1.2704,-207.5605,6,2 TH5_00041,1.2818,-207.3305,6,0 TH5_00042,1.3232,-207.2476,4,3 TH5_00043,1.2489,-207.2453,6,1 TH5_00044,0.3739,-207.0738,12,0 TH5_00045,1.3147,-206.8976,6,8 TH5_00046,1.1598,-206.8615,8,2 TH5_00047,1.2163,-206.7354,6,0 TH5_00048,1.267,-206.6655,6,3 TH5_00049,1.1751,-206.6232,8,0 TH5_00050,0.9458,-206.6187,12,0 TH5_00051,1.1261,-206.4899,6,0 TH5_00052,1.2571,-206.453,4,0 TH5_00053,1.2804,-206.3097,4,0 TH5_00054,0.7195,-206.1876,8,3 TH5_00055,1.2433,-206.1172,6,3 TH5_00056,1.2083,-205.9815,6,3 TH5_00057,1.2738,-205.8143,6,3 TH5_00058,1.1521,-205.3521,8,0 TH5_00059,1.2443,-205.2906,4,3 TH5_00060,1.3317,-205.1913,6,0 TH5_00061,1.1124,-205.1423,8,0 TH5_00062,1.1399,-204.9733,8,1 TH5_00063,1.177,-204.9316,6,0 TH5_00064,1.1893,-204.5792,8,0 TH5_00065,1.3079,-204.5582,4,4 TH5_00066,1.1071,-204.4302,10,0 TH5_00067,1.0484,-203.7155,8,0 TH5_00068,1.235,-203.5811,6,6 TH5_00069,1.3341,-203.5343,6,0 TH5_00070,1.3564,-203.4562,6,0 TH5_00071,1.2214,-203.3776,6,0 TH5_00072,1.1404,-203.2512,6,4 TH5_00073,1.3561,-202.9229,8,0 TH5_00074,1.136,-202.8896,8,0 TH5_00075,1.1994,-202.8606,6,6 TH5_00076,1.1514,-202.6178,6,3 TH5_00077,1.1914,-202.5596,10,0 TH5_00078,1.0488,-202.4556,8,4 TH5_00079,1.1059,-202.3904,8,0 TH5_00080,1.3003,-202.3763,6,2 TH5_00081,1.1133,-202.1899,12,0 TH5_00082,1.2913,-202.1258,4,0 TH5_00083,1.2649,-201.9661,6,0 TH5_00084,1.0723,-201.6022,8,0 TH5_00085,1.2072,-201.4328,4,4 TH5_00086,1.2116,-201.168,6,4 TH5_00087,1.2225,-200.942,8,2 TH5_00088,1.0172,-200.8759,8,0 TH5_00089,1.2515,-200.7174,6,0 TH5_00090,1.0872,-200.652,6,7 TH5_00091,1.1747,-200.5271,8,0 TH5_00092,1.1027,-200.3515,8,0 TH5_00093,1.0032,-200.3312,8,3 TH5_00094,1.1587,-200.2246,8,1 TH5_00095,1.1053,-200.2189,10,0 TH5_00096,1.1245,-200.1829,6,0 TH5_00097,1.1948,-200.1052,8,1 TH5_00098,1.1779,-200.0433,6,4 TH5_00099,1.0356,-200.0003,8,0 TH5_00100,1.3522,-199.7211,6,0 TH5_00101,1.3514,-199.6977,6,0 TH5_00102,1.3374,-199.637,8,4 TH5_00103,1.0822,-199.4945,8,0 TH5_00104,1.2467,-199.384,6,0 TH5_00105,1.3134,-199.3488,4,0 TH5_00106,1.0714,-198.9243,8,2 TH5_00107,1.2987,-198.7745,6,3 TH5_00108,1.2296,-198.1184,6,1 TH5_00109,1.1123,-198.0768,4,0 TH5_00110,1.1993,-197.8996,4,6 TH5_00111,1.2455,-197.8796,0,5 TH5_00112,1.049,-197.8444,6,7 TH5_00113,1.0392,-197.5503,8,0 TH5_00114,1.0379,-197.4624,8,0 TH5_00115,0.6885,-197.2822,12,1 TH5_00116,1.2771,-197.2533,4,2 TH5_00117,1.2337,-197.2454,8,4 TH5_00118,1.1011,-196.6904,8,3 TH5_00119,1.2347,-196.6285,4,2 TH5_00120,1.2863,-196.6188,6,0 TH5_00121,1.2659,-196.5251,2,4 TH5_00122,1.2802,-196.4912,6,0 TH5_00123,1.1156,-196.4002,6,0 TH5_00124,1.0285,-196.3811,6,3 TH5_00125,1.0465,-196.3449,6,0 TH5_00126,1.2205,-196.2985,6,0 TH5_00127,1.3602,-195.9198,6,6 TH5_00128,1.2777,-195.7959,8,5 TH5_00129,1.2607,-195.5507,6,0 TH5_00130,1.257,-195.4823,6,2 TH5_00131,1.2926,-195.3685,6,0 TH5_00132,1.0312,-195.3633,8,1 TH5_00133,1.1171,-195.3133,6,3 TH5_00134,1.1917,-195.1554,6,0 TH5_00135,1.1406,-195.1021,4,3 TH5_00136,1.2478,-195.0977,6,3 TH5_00137,1.1322,-195.0792,6,1 TH5_00138,1.1551,-195.0197,6,3 TH5_00139,1.0744,-195.0138,6,0 TH5_00140,1.2095,-194.8558,8,0 TH5_00141,1.0925,-194.8553,6,4 TH5_00142,1.0496,-194.8285,8,0 TH5_00143,1.2296,-194.7867,6,4 TH5_00144,1.2049,-194.6155,6,0 TH5_00145,1.2635,-194.6086,6,3 TH5_00146,1.2823,-194.5653,6,0 TH5_00147,1.2868,-194.5362,6,5 TH5_00148,1.2777,-194.4384,4,0 TH5_00149,1.1151,-194.4331,6,7 TH5_00150,1.2102,-194.4216,8,4 TH5_00151,1.2238,-194.3209,4,5 TH5_00152,1.1193,-194.2229,4,0 TH5_00153,1.1769,-194.181,2,3 TH5_00154,1.0328,-194.1431,8,0 TH5_00155,1.2629,-194.0633,10,2 TH5_00156,1.0302,-194.0208,8,3 TH5_00157,1.2053,-193.9765,6,0 TH5_00158,1.1232,-193.7639,6,0 TH5_00159,1.1862,-193.5415,8,1 TH5_00160,1.1136,-193.4016,8,0 TH5_00161,1.2474,-193.3922,4,0 TH5_00162,1.0284,-193.3885,8,3 TH5_00163,1.3018,-193.3166,4,3 TH5_00164,1.051,-193.309,8,0 TH5_00165,1.2178,-193.3022,6,2 TH5_00166,1.0489,-193.2736,8,4 TH5_00167,1.2351,-193.2731,4,3 TH5_00168,1.2902,-193.2599,4,0 TH5_00169,1.0307,-193.128,8,1 TH5_00170,1.0296,-193.12,8,3 TH5_00171,1.2223,-193.1167,6,4 TH5_00172,1.242,-193.0872,8,0 TH5_00173,1.0713,-193.0616,8,0 TH5_00174,1.0701,-193.047,8,0 TH5_00175,1.1477,-193.0131,6,3 TH5_00176,1.3402,-192.9158,6,6 TH5_00177,1.356,-192.7228,4,0 TH5_00178,1.277,-192.5775,8,2 TH5_00179,1.0115,-192.5521,8,1 TH5_00180,1.2053,-192.5484,6,2 TH5_00181,1.3244,-192.5214,4,3 TH5_00182,1.0084,-192.4934,8,0 TH5_00183,1.0485,-192.2542,6,3 TH5_00184,1.0735,-192.2383,6,4 TH5_00185,1.0185,-192.2134,6,0 TH5_00186,1.288,-192.2102,4,3 TH5_00187,1.2299,-192.1688,6,0 TH5_00188,1.3227,-192.1349,6,6 TH5_00189,1.3498,-192.1166,6,6 TH5_00190,1.1798,-192.1155,8,0 TH5_00191,1.2807,-192.0876,8,3 TH5_00192,0.7883,-192.0707,8,0 TH5_00193,1.1173,-192.0335,8,0 TH5_00194,1.2281,-191.9041,6,0 TH5_00195,1.2149,-191.8966,0,8 TH5_00196,1.2572,-191.8204,4,0 TH5_00197,1.3166,-191.7898,6,0 TH5_00198,1.1348,-191.6582,0,1 TH5_00199,1.1669,-191.4723,6,3 TH5_00200,1.2104,-191.4687,6,0 TH5_00201,1.2053,-191.3875,6,1 TH5_00202,1.0553,-191.3376,8,0 TH5_00203,1.0714,-191.3254,6,9 TH5_00204,1.2395,-191.282,4,8 TH5_00205,0.9878,-190.8588,8,1 TH5_00206,1.3021,-190.8574,6,0 TH5_00207,1.2608,-190.8012,6,1 TH5_00208,1.2043,-190.7411,6,2 TH5_00209,1.2706,-190.7364,6,0 TH5_00210,1.0849,-190.7311,8,0 TH5_00211,1.2322,-190.7084,4,9 TH5_00212,1.0556,-190.638,8,0 TH5_00213,1.0975,-190.6135,4,0 TH5_00214,1.2471,-190.6128,6,0 TH5_00215,1.0783,-190.5986,8,0 TH5_00216,1.1955,-190.584,6,2 TH5_00217,1.222,-190.5519,2,1 TH5_00218,1.2124,-190.4652,8,1 TH5_00219,1.2566,-190.457,6,0 TH5_00220,1.2277,-190.4108,6,0 TH5_00221,1.1413,-190.3174,8,0 TH5_00222,1.1252,-190.3001,8,0 TH5_00223,1.0179,-190.0465,8,3 TH5_00224,1.1606,-190.0141,6,0 TH5_00225,1.2071,-189.9836,8,0 TH5_00226,1.2558,-189.9271,8,0 TH5_00227,1.2336,-189.9187,4,3 TH5_00228,1.0194,-189.9102,8,0 TH5_00229,1.2417,-189.9033,6,1 TH5_00230,1.0368,-189.8786,6,5 TH5_00231,1.1015,-189.8695,8,0 TH5_00232,1.1303,-189.8518,8,4 TH5_00233,1.1398,-189.8153,8,0 TH5_00234,1.2875,-189.8128,4,1 TH5_00235,1.1498,-189.6804,10,1 TH5_00236,1.2751,-189.4875,8,6 TH5_00237,1.2427,-189.3353,2,3 TH5_00238,1.2969,-189.2636,6,3 TH5_00239,1.1867,-189.2391,6,0 TH5_00240,1.0268,-189.2353,8,3 TH5_00241,1.3106,-189.2184,6,0 TH5_00242,1.2508,-189.1347,8,1 TH5_00243,1.0498,-189.1335,8,0 TH5_00244,1.2203,-188.9942,6,4 TH5_00245,1.0911,-188.986,10,6 TH5_00246,1.0924,-188.9134,6,0 TH5_00247,1.1774,-188.8774,8,3 TH5_00248,1.0502,-188.8297,6,1 TH5_00249,1.1849,-188.7684,4,4 TH5_00250,1.2472,-188.7656,6,3 TH5_00251,1.1328,-188.7363,8,0 TH5_00252,1.073,-188.6955,6,4 TH5_00253,1.1278,-188.6401,8,0 TH5_00254,1.1147,-188.586,6,4 TH5_00255,1.1093,-188.4349,6,0 TH5_00256,1.1487,-188.4275,6,3 TH5_00257,1.0181,-188.4097,8,0 TH5_00258,1.193,-188.3963,6,1 TH5_00259,1.2451,-188.3807,4,3 TH5_00260,1.1147,-188.2357,8,0 TH5_00261,1.2081,-188.2025,2,3 TH5_00262,1.1074,-188.1697,4,0 TH5_00263,1.3019,-188.1281,4,0 TH5_00264,1.0785,-188.125,6,0 TH5_00265,1.0861,-188.1191,6,1 TH5_00266,1.0471,-188.1081,8,3 TH5_00267,1.2635,-188.1028,4,2 TH5_00268,1.0638,-188.0462,8,1 TH5_00269,0.777,-188.027,8,0 TH5_00270,1.273,-188.0165,6,1 TH5_00271,1.1891,-187.9683,4,2 TH5_00272,0.8337,-187.9582,8,1 TH5_00273,1.0461,-187.9385,8,3 TH5_00274,1.2131,-187.9269,4,4 TH5_00275,1.1498,-187.8314,6,0 TH5_00276,1.0865,-187.825,10,6 TH5_00277,1.2722,-187.824,4,0 TH5_00278,1.0365,-187.6775,6,0 TH5_00279,1.0074,-187.6516,8,2 TH5_00280,1.1466,-187.3586,8,1 TH5_00281,1.218,-187.3578,8,0 TH5_00282,0.9439,-187.3168,8,1 TH5_00283,1.1414,-187.198,6,3 TH5_00284,1.162,-187.1209,4,0 TH5_00285,1.219,-187.0892,6,1 TH5_00286,1.2254,-187.0792,6,4 TH5_00287,1.3779,-187.0548,2,1 TH5_00288,1.2791,-187.0547,8,2 TH5_00289,1.1511,-186.9829,8,2 TH5_00290,1.1356,-186.9452,4,6 TH5_00291,1.2747,-186.9353,8,0 TH5_00292,1.273,-186.8459,2,1 TH5_00293,1.1413,-186.8175,6,4 TH5_00294,1.2207,-186.8136,6,5 TH5_00295,1.2982,-186.8018,4,0 TH5_00296,1.2539,-186.7981,6,0 TH5_00297,1.2152,-186.7668,4,3 TH5_00298,1.0854,-186.7078,6,0 TH5_00299,1.1232,-186.6984,6,1 TH5_00300,1.276,-186.6798,6,3 TH5_00301,1.0612,-186.6457,6,3 TH5_00302,1.0373,-186.5968,4,0 TH5_00303,0.9878,-186.5502,8,0 TH5_00304,1.2347,-186.5361,4,0 TH5_00305,1.1009,-186.5277,8,0 TH5_00306,1.2734,-186.5005,4,0 TH5_00307,1.0219,-186.4261,8,1 TH5_00308,1.0896,-186.3659,10,0 TH5_00309,1.291,-186.2748,6,0 TH5_00310,1.3132,-186.2139,4,0 TH5_00311,1.1028,-186.1282,6,0 TH5_00312,1.302,-186.0836,6,0 TH5_00313,1.1318,-185.9869,6,4 TH5_00314,1.1645,-185.9262,8,3 TH5_00315,1.2874,-185.9195,4,4 TH5_00316,1.0118,-185.8015,6,3 TH5_00317,1.0863,-185.7772,6,3 TH5_00318,1.104,-185.6825,6,0 TH5_00319,1.3333,-185.5329,6,4 TH5_00320,1.176,-185.4633,4,4 TH5_00321,1.1462,-185.3785,6,0 TH5_00322,1.1913,-185.3692,4,2 TH5_00323,1.2278,-185.3271,4,5 TH5_00324,1.2622,-185.1736,12,0 TH5_00325,1.1717,-185.1577,6,1 TH5_00326,0.9351,-185.1248,6,4 TH5_00327,1.1084,-185.1126,8,0 TH5_00328,1.1229,-185.0758,8,4 TH5_00329,0.9696,-185.0702,8,1 TH5_00330,1.0901,-184.9816,6,3 TH5_00331,1.1274,-184.9509,8,3 TH5_00332,0.962,-184.9411,6,3 TH5_00333,1.1392,-184.9343,2,6 TH5_00334,1.0842,-184.877,8,3 TH5_00335,1.1389,-184.8372,6,3 TH5_00336,1.0845,-184.8114,8,0 TH5_00337,1.332,-184.7538,2,0 TH5_00338,0.3438,-184.7232,12,0 TH5_00339,1.2532,-184.6599,4,3 TH5_00340,1.1103,-184.6567,4,0 TH5_00341,1.2068,-184.6168,6,2 TH5_00342,1.3368,-184.6046,4,3 TH5_00343,1.2128,-184.5738,6,0 TH5_00344,0.9412,-184.522,6,3 TH5_00345,1.039,-184.4415,6,0 TH5_00346,1.2386,-184.3496,6,2 TH5_00347,1.1977,-184.2724,4,4 TH5_00348,1.1975,-184.2652,4,0 TH5_00349,0.9222,-184.221,8,3 TH5_00350,1.0323,-184.1816,8,3 TH5_00351,1.3277,-184.177,4,3 TH5_00352,1.0373,-184.1496,8,2 TH5_00353,1.2744,-184.1489,2,0 TH5_00354,1.243,-184.1124,8,1 TH5_00355,1.272,-184.0689,6,7 TH5_00356,1.064,-184.005,6,2 TH5_00357,1.1866,-183.9972,6,0 TH5_00358,1.1535,-183.948,6,1 TH5_00359,1.1319,-183.929,4,0 TH5_00360,1.2511,-183.9035,6,0 TH5_00361,1.2887,-183.8272,4,3 TH5_00362,1.2587,-183.7409,4,10 TH5_00363,1.0794,-183.7326,10,0 TH5_00364,1.2806,-183.6847,6,0 TH5_00365,1.2416,-183.6773,4,3 TH5_00366,1.015,-183.6759,6,0 TH5_00367,1.1823,-183.6559,4,0 TH5_00368,1.1493,-183.6475,6,2 TH5_00369,1.0255,-183.6013,8,2 TH5_00370,0.9643,-183.532,8,1 TH5_00371,1.0047,-183.4244,8,3 TH5_00372,0.9922,-183.3839,10,0 TH5_00373,0.9633,-183.2731,8,1 TH5_00374,1.1343,-183.2376,4,4 TH5_00375,1.1159,-183.2129,4,0 TH5_00376,1.1257,-183.1718,4,0 TH5_00377,1.1268,-183.1639,4,0 TH5_00378,1.1037,-183.1243,6,4 TH5_00379,1.0263,-183.1099,6,2 TH5_00380,1.1516,-183.0944,4,0 TH5_00381,0.9386,-183.0664,8,1 TH5_00382,1.1802,-183.0557,6,4 TH5_00383,1.143,-183.034,2,4 TH5_00384,1.0519,-182.9858,6,0 TH5_00385,1.2106,-182.9846,4,8 TH5_00386,1.2209,-182.9232,4,3 TH5_00387,1.0977,-182.8677,8,0 TH5_00388,1.1631,-182.8381,4,6 TH5_00389,1.2071,-182.8327,6,0 TH5_00390,1.1865,-182.8304,6,3 TH5_00391,1.0014,-182.8245,8,3 TH5_00392,1.219,-182.8,4,2 TH5_00393,0.9164,-182.7233,6,0 TH5_00394,1.1666,-182.7045,6,1 TH5_00395,0.8291,-182.6609,8,1 TH5_00396,1.2025,-182.6081,4,0 TH5_00397,1.0333,-182.5626,8,0 TH5_00398,1.2476,-182.4407,4,0 TH5_00399,1.2055,-182.4311,6,0 TH5_00400,1.1764,-182.2847,6,7 TH5_00401,1.2948,-182.273,4,0 TH5_00402,0.9774,-182.2671,8,3 TH5_00403,1.0902,-182.2533,6,4 TH5_00404,1.2542,-182.2402,2,0 TH5_00405,1.0926,-182.2288,8,4 TH5_00406,1.3024,-182.1751,4,3 TH5_00407,0.9047,-182.1711,8,1 TH5_00408,1.1118,-182.126,8,0 TH5_00409,1.0895,-182.0695,6,0 TH5_00410,1.2317,-182.0336,6,4 TH5_00411,1.1422,-182.0227,6,4 TH5_00412,1.3111,-181.9917,4,0 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