PC-Compounds ::= { { id { id cid 2204941 }, 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 }, 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, 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, 3, 4, 5, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 16, 16, 16, 17, 17, 21, 21, 21, 22, 23, 24, 24, 25, 25, 26 }, aid2 { 15, 18, 20, 19, 21, 19, 23, 26, 22, 18, 20, 37, 9, 20, 38, 22, 42, 11, 12, 16, 27, 13, 28, 29, 15, 30, 31, 14, 32, 33, 15, 17, 34, 35, 36, 18, 19, 39, 40, 41, 23, 24, 25, 43, 26, 44, 45 }, order { single, single, double, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, double, single, single, double, single, single } }, stereo { tetrahedral { center 10, above 11, top 12, bottom 16, below 27, parity clockwise, type tetrahedral } }, 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 }, conformers { { x { { -87, 10, -2 }, { 18157, 10, -4 }, { -27905, 10, -4 }, { -40039, 10, -4 }, { 55879, 10, -4 }, { 2719, 10, -3 }, { -4211, 10, -4 }, { 15727, 10, -4 }, { 29412, 10, -4 }, { -38804, 10, -4 }, { -4994, 10, -3 }, { -26714, 10, -4 }, { -45276, 10, -4 }, { -31837, 10, -4 }, { -23453, 10, -4 }, { -34551, 10, -4 }, { -25851, 10, -4 }, { -13282, 10, -4 }, { -31923, 10, -4 }, { 9749, 10, -4 }, { -33561, 10, -4 }, { 34496, 10, -4 }, { 49159, 10, -4 }, { 57058, 10, -4 }, { 70238, 10, -4 }, { 68984, 10, -4 }, { -42865, 10, -4 }, { -53451, 10, -4 }, { -58574, 10, -4 }, { -18036, 10, -4 }, { -29241, 10, -4 }, { -52744, 10, -4 }, { -44747, 10, -4 }, { -27402, 10, -4 }, { -29796, 10, -4 }, { -43203, 10, -4 }, { -8075, 10, -4 }, { 10457, 10, -4 }, { -29424, 10, -4 }, { -44428, 10, -4 }, { -30876, 10, -4 }, { 35176, 10, -4 }, { 54069, 10, -4 }, { 79495, 10, -4 }, { 76066, 10, -4 } }, y { { 6723, 10, -4 }, { -32704, 10, -4 }, { -31232, 10, -4 }, { -18258, 10, -4 }, { -2611, 10, -4 }, { 13696, 10, -4 }, { -18456, 10, -4 }, { -5684, 10, -4 }, { -4271, 10, -4 }, { 33244, 10, -4 }, { 22551, 10, -4 }, { 28152, 10, -4 }, { 9313, 10, -4 }, { 517, 10, -3 }, { 13922, 10, -4 }, { 37899, 10, -4 }, { -7712, 10, -4 }, { -8246, 10, -4 }, { -19101, 10, -4 }, { -18082, 10, -4 }, { -42976, 10, -4 }, { 59, 10, -2 }, { 6592, 10, -4 }, { 15125, 10, -4 }, { 10933, 10, -4 }, { 112, 10, -4 }, { 42037, 10, -4 }, { 20577, 10, -4 }, { 26384, 10, -4 }, { 34669, 10, -4 }, { 28621, 10, -4 }, { 1581, 10, -4 }, { 104, 10, -2 }, { 46165, 10, -4 }, { 29917, 10, -4 }, { 41493, 10, -4 }, { -2773, 10, -3 }, { 2943, 10, -4 }, { -51699, 10, -4 }, { -42974, 10, -4 }, { -43515, 10, -4 }, { -10815, 10, -4 }, { 23363, 10, -4 }, { 15254, 10, -4 }, { -6402, 10, -4 } }, z { { 12181, 10, -4 }, { 7732, 10, -4 }, { -1648, 10, -4 }, { -16141, 10, -4 }, { 3612, 10, -4 }, { -8729, 10, -4 }, { 6166, 10, -4 }, { 6452, 10, -4 }, { 5389, 10, -4 }, { 2854, 10, -4 }, { 2171, 10, -4 }, { 11033, 10, -4 }, { -4102, 10, -4 }, { 1017, 10, -4 }, { 7655, 10, -4 }, { -11111, 10, -4 }, { -38, 10, -3 }, { 5248, 10, -4 }, { -6809, 10, -4 }, { 6983, 10, -4 }, { -7579, 10, -4 }, { -2581, 10, -4 }, { -3388, 10, -4 }, { -10141, 10, -4 }, { -714, 10, -3 }, { 1259, 10, -4 }, { 8026, 10, -4 }, { 1239, 10, -3 }, { -3396, 10, -4 }, { 9471, 10, -4 }, { 21706, 10, -4 }, { -196, 10, -3 }, { -15002, 10, -4 }, { -10372, 10, -4 }, { -16891, 10, -4 }, { -1678, 10, -3 }, { 4581, 10, -4 }, { 5887, 10, -4 }, { -2451, 10, -4 }, { -6327, 10, -4 }, { -1817, 10, -3 }, { 1058, 10, -3 }, { -16462, 10, -4 }, { -10659, 10, -4 }, { 6169, 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 "0021A50D00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 585563, 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 { 52352, 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 { "10411042 1 17979917439058979703", "10595046 47 18337110185342152982", "10670039 82 18410288129577312360", "12107183 9 18118959197126868258", "13177829 73 18335421253772106384", "13383661 66 13683152359409990789", "13540713 5 18264755593635881171", "13631057 29 18270677679332311055", "13690498 29 18130218384662035519", "13911987 19 18197487442990876053", "14251764 75 17980489962088491297", "15183329 4 18040710382109313678", "15463212 79 18334008368102569315", "15876981 60 18337675338007415941", "16992828 155 17895750690887412005", "16994733 274 15648428171003704591", "18608769 82 18337399326513675747", "19427546 20 18411135870412055495", "20101258 96 18194405717776517043", "20511986 3 18261944168531891312", "21033648 144 17898292702305496421", "21781055 127 16843324472086827147", "22393880 68 18272083907638808248", "23402539 116 18412545448808900030", "23559900 14 18130781300335073784", "25147074 1 18262223444153037354", "255183 451 17552910042491855015", "2838139 119 18259704484915893408", "3610482 184 18115046189603473196", "474 4 18041000596357794656", "5283173 99 18342457093108126896", "531348 171 18341618101100926278", "5372103 7 17242434029422702965", "6034566 193 18198352762588490729", "6299153 45 18189612744917287890", "6327066 14 18263359184204767645", "6328613 192 18041573554777791884", "6700243 42 17625860340453228774", "7288768 16 17676496012235018259", "7808743 9 18410011009460082697", "9981440 41 18333739009112861970" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 50435, 10, -2 }, { 1487, 10, -2 }, { 465, 10, -2 }, { 112, 10, -2 }, { 2841, 10, -2 }, { 236, 10, -2 }, { 8, 10, -2 }, { -855, 10, -2 }, { 38, 10, -1 }, { -745, 10, -2 }, { 78, 10, -2 }, { -39, 10, -2 }, { -4, 10, -2 }, { -217, 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 { 1053616, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2889, 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, 8, 77, 104, 124, 95, 134, 116, 66, 97, 146, 129, 17, 98, 133, 85, 32, 68, 36, 150, 147, 92, 73, 78, 123, 115, 87, 125, 67, 126, 79, 55, 39, 148, 151, 47, 58, 75, 82, 80, 118, 50, 141, 110, 38, 107, 41, 11, 34, 74, 72, 57, 53, 52, 31, 100, 69, 117, 22, 131, 76, 89, 43, 16, 60, 140, 94, 44, 142, 139, 121, 96, 135, 26, 108, 46, 128, 88, 149, 144, 63, 102, 62, 106, 37, 132, 145, 93, 122, 138, 15, 120, 91, 13, 130, 61, 111, 109, 20, 4, 119, 84, 64, 42, 143, 86, 136, 29, 9, 112, 83, 81, 14, 21, 99, 105, 137, 51, 5, 127, 54, 56, 35, 48, 49, 6, 65, 25, 101, 71, 70, 24, 114, 12, 28, 23, 103, 7, 45, 90, 19, 18, 59, 10, 3, 30, 33, 113, 27, 2, 40 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "29", "1 -0.08", "12 0.18", "13 0.18", "14 -0.18", "15 -0.14", "17 -0.09", "18 0.1", "19 0.81", "2 -0.38", "20 0.5", "21 0.28", "22 0.71", "23 0.05", "24 -0.15", "25 -0.15", "26 -0.01", "3 -0.43", "37 0.37", "38 0.37", "4 -0.57", "42 0.37", "43 0.15", "44 0.15", "45 0.15", "5 -0.28", "6 -0.57", "7 -0.49", "8 -0.43", "9 -0.43" } }, { 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 { 88, 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 2 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 donor", "1 8 donor", "1 9 donor", "5 1 14 15 17 18 rings", "5 5 23 24 25 26 rings", "6 10 11 12 13 14 15 rings" } } }, count { heavy-atom 26, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 14 } } }