PC-Compounds ::= { { id { id cid 24687160 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53 }, element { cl, s, o, o, n, n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 17, 17, 18, 18, 19, 19, 20, 21, 22, 22, 23, 23, 24, 25, 25, 26, 27, 27, 28, 28 }, aid2 { 29, 24, 29, 14, 15, 16, 8, 10, 11, 9, 16, 46, 20, 21, 9, 12, 13, 30, 31, 14, 32, 33, 15, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 17, 18, 19, 20, 22, 21, 47, 23, 24, 25, 48, 26, 49, 27, 26, 50, 51, 28, 52, 29, 53 }, order { single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, double, single, single, single, single, single, double, double, single, single, single, single, double, single } }, coords { { type { threed, computed, units-angstroms }, aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53 }, conformers { { x { { -79085, 10, -4 }, { -57382, 10, -4 }, { 75831, 10, -4 }, { 9562, 10, -4 }, { 48315, 10, -4 }, { 11696, 10, -4 }, { -35356, 10, -4 }, { 35712, 10, -4 }, { 25296, 10, -4 }, { 58782, 10, -4 }, { 5263, 10, -3 }, { 31649, 10, -4 }, { 3792, 10, -3 }, { 71864, 10, -4 }, { 65852, 10, -4 }, { 4853, 10, -4 }, { -9043, 10, -4 }, { -1315, 10, -3 }, { -18062, 10, -4 }, { -26581, 10, -4 }, { -3099, 10, -3 }, { -4262, 10, -4 }, { -30656, 10, -4 }, { -41024, 10, -4 }, { -8606, 10, -4 }, { -21821, 10, -4 }, { -3951, 10, -3 }, { -51946, 10, -4 }, { -6249, 10, -3 }, { 26022, 10, -4 }, { 26598, 10, -4 }, { 56479, 10, -4 }, { 61053, 10, -4 }, { 45587, 10, -4 }, { 54366, 10, -4 }, { 21542, 10, -4 }, { 37955, 10, -4 }, { 31674, 10, -4 }, { 28678, 10, -4 }, { 45351, 10, -4 }, { 40007, 10, -4 }, { 79835, 10, -4 }, { 71006, 10, -4 }, { 64786, 10, -4 }, { 69395, 10, -4 }, { 7047, 10, -4 }, { -1501, 10, -3 }, { 6166, 10, -4 }, { -40957, 10, -4 }, { -1705, 10, -4 }, { -25295, 10, -4 }, { -30021, 10, -4 }, { -53035, 10, -4 } }, y { { -28632, 10, -4 }, { -8473, 10, -4 }, { -12595, 10, -4 }, { 7079, 10, -4 }, { -9087, 10, -4 }, { -689, 10, -3 }, { 10237, 10, -4 }, { -1714, 10, -4 }, { -10889, 10, -4 }, { -1016, 10, -4 }, { -13149, 10, -4 }, { 182, 10, -3 }, { 11117, 10, -4 }, { -8863, 10, -4 }, { -20719, 10, -4 }, { 1899, 10, -4 }, { 5237, 10, -4 }, { 18333, 10, -4 }, { -5263, 10, -4 }, { 20407, 10, -4 }, { -2252, 10, -4 }, { 29183, 10, -4 }, { 33419, 10, -4 }, { -12498, 10, -4 }, { 4209, 10, -3 }, { 44207, 10, -4 }, { -25765, 10, -4 }, { -32721, 10, -4 }, { -24502, 10, -4 }, { -21103, 10, -4 }, { -11393, 10, -4 }, { 142, 10, -3 }, { 8224, 10, -4 }, { -19983, 10, -4 }, { -4635, 10, -4 }, { 6052, 10, -4 }, { 9531, 10, -4 }, { -7005, 10, -4 }, { 17025, 10, -4 }, { 1802, 10, -3 }, { 9442, 10, -4 }, { -2663, 10, -4 }, { -17847, 10, -4 }, { -30099, 10, -4 }, { -23247, 10, -4 }, { -10599, 10, -4 }, { -15424, 10, -4 }, { 27928, 10, -4 }, { 3534, 10, -3 }, { 50447, 10, -4 }, { 54245, 10, -4 }, { -3041, 10, -3 }, { -43222, 10, -4 } }, z { { 116, 10, -4 }, { -1976, 10, -4 }, { -2171, 10, -4 }, { -19005, 10, -4 }, { 421, 10, -3 }, { -61, 10, -3 }, { 2685, 10, -4 }, { 3609, 10, -4 }, { -3071, 10, -4 }, { 10632, 10, -4 }, { -9237, 10, -4 }, { 17982, 10, -4 }, { -4536, 10, -4 }, { 1103, 10, -3 }, { -8363, 10, -4 }, { -8912, 10, -4 }, { -4852, 10, -4 }, { -2015, 10, -4 }, { -3914, 10, -4 }, { 1768, 10, -4 }, { -137, 10, -4 }, { -2872, 10, -4 }, { 4583, 10, -4 }, { 1088, 10, -4 }, { 0, 10, 0 }, { 3732, 10, -4 }, { 4469, 10, -4 }, { 4546, 10, -4 }, { 1222, 10, -4 }, { 882, 10, -4 }, { -13941, 10, -4 }, { 21035, 10, -4 }, { 5247, 10, -4 }, { -1406, 10, -3 }, { -1589, 10, -3 }, { 1836, 10, -3 }, { 22529, 10, -4 }, { 24491, 10, -4 }, { -4374, 10, -4 }, { -478, 10, -4 }, { -15139, 10, -4 }, { 15264, 10, -4 }, { 17266, 10, -4 }, { -2777, 10, -4 }, { -1841, 10, -3 }, { 7629, 10, -4 }, { -6222, 10, -4 }, { -5623, 10, -4 }, { 753, 10, -3 }, { -642, 10, -4 }, { 5998, 10, -4 }, { 6853, 10, -4 }, { 6945, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "0178B23800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 811183, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 50778, 10, -3 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10100884 174 18260826038306024322", "10319926 262 18270388383536328202", "10411042 1 18339081592452811877", "10595046 47 18334580114718614278", "11056379 131 18337675204594013693", "11265709 11 18409731798685328921", "11297750 10 18262225742746822997", "11456790 92 18338530737723636403", "11545043 162 18272647914233084728", "12166972 35 17749671882385835557", "12293681 160 11963379752685295767", "12516196 113 18338796818614456087", "12760667 363 18408602595933188199", "12788726 201 18262813954700093255", "13248334 5 17834114522151606617", "13540713 4 17773326629606825222", "13540713 5 18263667167614348621", "13631057 29 18334293154145728026", "13673619 4 18059858380774123002", "13782708 43 17988927743358441166", "14068700 675 18186801400173107941", "14117953 113 18342177791575220623", "14394314 77 18409168775886223633", "14844126 61 18408326562579354131", "14955137 171 18338800151498625863", "15042514 8 18411703171336438525", "15131766 46 16054320691661520232", "15183329 4 12901815121615255095", "15188451 53 18260824917028531966", "15351339 4 17822839923756551179", "15419008 47 18131064948422149104", "16087824 20 18265896862170182389", "16992752 21 18338247032735440348", "17686467 74 18336822079031207824", "17844677 252 18412267208143205152", "18608769 82 18342736326059401538", "20028762 73 18408323311163568770", "21033648 29 17487312899652564128", "21130935 74 18265607690464319794", "21267235 1 18409169930341337031", "21304303 172 18341898481277422201", "21315759 148 18271802390197695082", "21315759 40 17603864461002352042", "2132832 1 18186807993038033205", "21792934 111 18342733044740908113", "21796203 349 17902829506108722523", "21814621 53 17844517822279824370", "22956985 138 17977662344709310385", "23522609 53 17751949946964259772", "23559900 14 18411130308171165084", "23569914 152 12398785189396145032", "249057 25 17822019679723533348", "2747138 104 18411419535848655954", "3004659 81 17895191151501408727", "3383291 50 18262238923653658811", "3418910 222 18410578422882394464", "3627633 1 18410292489349634069", "3886686 26 17763187942687858430", "4015057 19 14418142819951201638", "4073 2 18267869389728754598", "4144715 1 17984429534141223884", "5028188 123 18262808351118602902", "5104073 3 18199741454522269618", "57527293 21 17417525955195634956", "57527295 17 14996827858655738757", "5969126 39 18271516546927878461", "6698420 124 17554618287685799953", "77188 2 18338800143083154301", "9896288 288 18270120093740126155" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 57584, 10, -2 }, { 1896, 10, -2 }, { 462, 10, -2 }, { 105, 10, -2 }, { 1314, 10, -2 }, { 513, 10, -2 }, { 4, 10, -2 }, { -2285, 10, -2 }, { 23, 10, -1 }, { -746, 10, -2 }, { 38, 10, -2 }, { 128, 10, -2 }, { -6, 10, -2 }, { 52, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1228405, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3236, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 108, 92, 60, 111, 211, 196, 128, 98, 217, 232, 24, 233, 213, 177, 148, 56, 169, 142, 191, 183, 147, 33, 180, 136, 214, 203, 102, 81, 219, 229, 126, 206, 144, 74, 103, 64, 216, 89, 188, 215, 227, 121, 83, 82, 205, 117, 185, 141, 234, 58, 173, 168, 129, 182, 105, 94, 156, 49, 231, 181, 51, 68, 15, 195, 146, 45, 163, 133, 220, 230, 42, 125, 88, 190, 218, 152, 22, 235, 66, 176, 187, 210, 36, 122, 79, 9, 87, 28, 208, 123, 119, 101, 16, 194, 96, 120, 62, 76, 70, 160, 115, 170, 134, 8, 161, 109, 31, 153, 69, 23, 118, 155, 224, 150, 34, 145, 223, 222, 71, 212, 166, 50, 165, 132, 21, 184, 86, 178, 48, 110, 207, 84, 202, 200, 226, 104, 225, 113, 138, 85, 63, 44, 193, 39, 65, 237, 228, 221, 97, 179, 78, 38, 91, 59, 100, 167, 199, 164, 106, 130, 13, 209, 99, 55, 30, 186, 116, 29, 162, 35, 77, 127, 27, 54, 236, 26, 197, 174, 25, 46, 93, 157, 75, 3, 124, 18, 175, 189, 204, 114, 10, 57, 19, 143, 53, 41, 73, 137, 14, 172, 158, 149, 12, 112, 17, 5, 135, 171, 139, 107, 52, 201, 43, 32, 154, 140, 6, 151, 7, 131, 4, 72, 40, 198, 47, 192, 95, 61, 90, 80, 67, 2, 37, 11, 159, 20 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "34", "1 -0.12", "10 0.27", "11 0.27", "14 0.28", "15 0.28", "16 0.54", "17 0.09", "19 -0.15", "2 -0.08", "20 0.31", "21 0.36", "22 -0.15", "23 -0.15", "24 -0.01", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "29 0.16", "3 -0.56", "4 -0.57", "46 0.37", "47 0.15", "48 0.15", "49 0.15", "5 -0.81", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "6 -0.73", "7 -0.62", "8 0.27", "9 0.3" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.9.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 72, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value slist { "10", "1 3 acceptor", "1 4 acceptor", "1 5 cation", "1 6 donor", "1 7 acceptor", "3 8 12 13 hydrophobe", "5 2 24 27 28 29 rings", "6 18 20 22 23 25 26 rings", "6 3 5 10 11 14 15 rings", "6 7 17 18 19 20 21 rings" } } }, count { heavy-atom 29, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }