PC-Compounds ::= { { id { id cid 19686834 }, 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 }, element { s, s, o, o, o, o, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 5, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 15, 16, 17, 18, 18, 19, 19, 20, 21, 21, 22, 22, 22, 23, 23, 25, 26, 26, 26, 27, 27, 27 }, aid2 { 17, 19, 14, 15, 16, 25, 24, 27, 24, 10, 11, 14, 12, 13, 15, 14, 17, 36, 12, 28, 29, 13, 30, 31, 32, 33, 34, 35, 16, 21, 18, 20, 24, 20, 22, 37, 23, 38, 26, 39, 40, 25, 41, 42, 43, 44, 45, 46, 47, 48 }, order { single, single, double, double, 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, double, double, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, 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 }, conformers { { x { { -19196, 10, -4 }, { -982, 10, -3 }, { 49943, 10, -4 }, { 48667, 10, -4 }, { -54352, 10, -4 }, { -40872, 10, -4 }, { 3428, 10, -4 }, { 30913, 10, -4 }, { -19197, 10, -4 }, { 761, 10, -3 }, { 12344, 10, -4 }, { 21906, 10, -4 }, { 26558, 10, -4 }, { -8475, 10, -4 }, { 42833, 10, -4 }, { 46628, 10, -4 }, { -25621, 10, -4 }, { -36529, 10, -4 }, { -31013, 10, -4 }, { -39651, 10, -4 }, { 48667, 10, -4 }, { -30924, 10, -4 }, { 52187, 10, -4 }, { -43757, 10, -4 }, { 52046, 10, -4 }, { -22343, 10, -4 }, { -61978, 10, -4 }, { 7117, 10, -4 }, { 895, 10, -4 }, { 9066, 10, -4 }, { 12216, 10, -4 }, { 25003, 10, -4 }, { 22351, 10, -4 }, { 3334, 10, -3 }, { 27053, 10, -4 }, { -25066, 10, -4 }, { -47793, 10, -4 }, { 47736, 10, -4 }, { -27364, 10, -4 }, { -41187, 10, -4 }, { 54528, 10, -4 }, { 54006, 10, -4 }, { -11877, 10, -4 }, { -22731, 10, -4 }, { -25922, 10, -4 }, { -55612, 10, -4 }, { -66511, 10, -4 }, { -69935, 10, -4 } }, y { { -3866, 10, -4 }, { 38265, 10, -4 }, { 5536, 10, -4 }, { -3435, 10, -4 }, { -5951, 10, -4 }, { 12394, 10, -4 }, { 15833, 10, -4 }, { 10278, 10, -4 }, { 15843, 10, -4 }, { 5623, 10, -4 }, { 18186, 10, -4 }, { 8115, 10, -4 }, { 20779, 10, -4 }, { 22217, 10, -4 }, { 3237, 10, -4 }, { -7125, 10, -4 }, { 4095, 10, -4 }, { -2531, 10, -4 }, { -16221, 10, -4 }, { -14301, 10, -4 }, { -20639, 10, -4 }, { -27159, 10, -4 }, { -25571, 10, -4 }, { 2107, 10, -4 }, { -14718, 10, -4 }, { -3907, 10, -3 }, { -192, 10, -3 }, { -4062, 10, -4 }, { 5281, 10, -4 }, { 26145, 10, -4 }, { 8959, 10, -4 }, { -276, 10, -4 }, { 172, 10, -2 }, { 21535, 10, -4 }, { 30268, 10, -4 }, { 21618, 10, -4 }, { -21094, 10, -4 }, { -26266, 10, -4 }, { -23585, 10, -4 }, { -30675, 10, -4 }, { -3576, 10, -3 }, { -13423, 10, -4 }, { -36132, 10, -4 }, { -46982, 10, -4 }, { -43215, 10, -4 }, { -1706, 10, -4 }, { 788, 10, -3 }, { -9256, 10, -4 } }, z { { -16635, 10, -4 }, { -9289, 10, -4 }, { -15162, 10, -4 }, { 17092, 10, -4 }, { 17435, 10, -4 }, { 20151, 10, -4 }, { -5709, 10, -4 }, { -2865, 10, -4 }, { 1101, 10, -4 }, { 3822, 10, -4 }, { -17007, 10, -4 }, { 859, 10, -3 }, { -12143, 10, -4 }, { -4561, 10, -4 }, { -5364, 10, -4 }, { 4174, 10, -4 }, { -2903, 10, -4 }, { 2283, 10, -4 }, { -15672, 10, -4 }, { -5115, 10, -4 }, { 2632, 10, -4 }, { -25625, 10, -4 }, { 15422, 10, -4 }, { 13846, 10, -4 }, { 23871, 10, -4 }, { -21236, 10, -4 }, { 28866, 10, -4 }, { -1282, 10, -4 }, { 1246, 10, -3 }, { -23728, 10, -4 }, { -22956, 10, -4 }, { 14821, 10, -4 }, { 14711, 10, -4 }, { -20697, 10, -4 }, { -6671, 10, -4 }, { 7079, 10, -4 }, { -2898, 10, -4 }, { -6548, 10, -4 }, { -35367, 10, -4 }, { -2727, 10, -3 }, { 18144, 10, -4 }, { 34414, 10, -4 }, { -19902, 10, -4 }, { -28788, 10, -4 }, { -11751, 10, -4 }, { 3776, 10, -3 }, { 27109, 10, -4 }, { 30406, 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 "012C65B200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 744015, 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 { 45672, 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 { "10319688 67 17132120152440881307", "10319926 262 16917074377295830415", "10928967 22 18408877426353080750", "11135926 11 17751361896847329612", "11370993 144 16559030476289882214", "11991303 11 17315630686978070197", "12422481 6 18199755747429566703", "12553582 1 18334573581108285356", "12633257 1 17775283871846873304", "13103583 49 18131346436183625046", "14251764 30 17313111868972933483", "14480069 147 17603584088988185402", "14840074 17 18411702062623056847", "14844126 61 18265314132472928569", "14848178 5 18264464270736542766", "14848178 96 10879983692929184370", "15537594 2 18336271214508816782", "16728300 4 18334021562706228931", "17492 89 17968942972946178896", "1813 80 18333457542599433076", "19303781 99 17750784455907003474", "19377110 9 18409726284021719824", "193927 3 18040151782308832496", "20554085 129 16916513537147259019", "20693207 138 15936410069573358017", "20764821 26 18187369882287909018", "21033648 29 17346050961299118945", "21133410 221 16826694208472876778", "22393880 68 14996550781662040696", "235170 7 15140957357425415962", "23598288 3 18189050902338194925", "2838139 119 13470138311336667841", "312425 54 17489582342975986754", "3459 110 15480958328691336502", "34797466 226 14707501333503041879", "44062 13 17531799126541806884", "46194498 28 15358270397669354654", "463206 1 18263350537987097070", "5104073 3 17846212323293215050", "7064713 232 17847061073319107174", "7970288 3 18041002855648132531" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 52493, 10, -2 }, { 1368, 10, -2 }, { 368, 10, -2 }, { 262, 10, -2 }, { 626, 10, -2 }, { 27, 10, -2 }, { -83, 10, -2 }, { 825, 10, -2 }, { -975, 10, -2 }, { -46, 10, -2 }, { 247, 10, -2 }, { -269, 10, -2 }, { 145, 10, -2 }, { -398, 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 { 1086576, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3026, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 89, 17, 62, 51, 103, 119, 3, 26, 80, 38, 34, 58, 41, 29, 49, 36, 11, 60, 28, 88, 42, 105, 102, 117, 87, 20, 48, 112, 68, 82, 4, 45, 76, 91, 113, 30, 33, 59, 14, 32, 43, 61, 65, 69, 95, 100, 85, 107, 64, 39, 9, 77, 21, 10, 96, 118, 52, 98, 104, 56, 92, 84, 37, 109, 73, 57, 16, 101, 81, 44, 19, 90, 75, 8, 25, 7, 12, 35, 94, 24, 54, 78, 47, 27, 74, 86, 63, 2, 108, 116, 6, 106, 71, 22, 115, 46, 50, 5, 114, 13, 83, 66, 67, 55, 111, 23, 120, 18, 99, 15, 40, 110, 72, 31, 93, 97, 70, 79, 53 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "31", "1 -0.08", "10 0.3", "11 0.3", "12 0.3", "13 0.3", "14 0.5", "15 0.71", "16 0.05", "17 0.1", "18 -0.09", "19 -0.14", "2 -0.38", "20 -0.15", "21 -0.15", "22 0.18", "23 -0.15", "24 0.81", "25 -0.01", "27 0.28", "3 -0.57", "36 0.37", "37 0.15", "38 0.15", "4 -0.28", "41 0.15", "42 0.15", "5 -0.43", "6 -0.57", "7 -0.66", "8 -0.66", "9 -0.49" } }, { 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 { 92, 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 { "9", "1 2 acceptor", "1 26 hydrophobe", "1 3 acceptor", "1 4 acceptor", "1 6 acceptor", "1 9 donor", "5 1 17 18 19 20 rings", "5 4 16 21 23 25 rings", "6 7 8 10 11 12 13 rings" } } }, count { heavy-atom 27, 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 4 } } }