PC-Compounds ::= { { id { id cid 55940504 }, 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 }, element { s, o, 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 } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 13, 14, 16, 16, 16, 16, 17, 18, 19, 19, 20, 20, 20, 21, 21, 21, 22, 22, 23, 23, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29 }, aid2 { 15, 17, 12, 13, 14, 24, 8, 11, 13, 12, 15, 37, 15, 18, 9, 12, 30, 10, 31, 32, 11, 33, 34, 35, 36, 14, 19, 17, 20, 21, 38, 18, 22, 23, 39, 40, 41, 42, 43, 44, 45, 25, 26, 24, 46, 47, 27, 48, 28, 49, 29, 50, 29, 51, 52 }, order { single, single, double, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 8, above 5, top 9, bottom 12, below 30, 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, 46, 47, 48, 49, 50, 51, 52 }, conformers { { x { { 22964, 10, -4 }, { -11499, 10, -4 }, { -32037, 10, -4 }, { -60711, 10, -4 }, { -35395, 10, -4 }, { -1172, 10, -4 }, { 17665, 10, -4 }, { -24499, 10, -4 }, { -27191, 10, -4 }, { -3452, 10, -3 }, { -42961, 10, -4 }, { -11732, 10, -4 }, { -38502, 10, -4 }, { -50476, 10, -4 }, { 12338, 10, -4 }, { 49474, 10, -4 }, { 35862, 10, -4 }, { 31152, 10, -4 }, { -53593, 10, -4 }, { 50342, 10, -4 }, { 55213, 10, -4 }, { 39554, 10, -4 }, { -66577, 10, -4 }, { -70469, 10, -4 }, { 45965, 10, -4 }, { 41309, 10, -4 }, { 54134, 10, -4 }, { 49475, 10, -4 }, { 55888, 10, -4 }, { -24594, 10, -4 }, { -33851, 10, -4 }, { -18152, 10, -4 }, { -273, 10, -2 }, { -40539, 10, -4 }, { -52483, 10, -4 }, { -44683, 10, -4 }, { -2952, 10, -4 }, { 56286, 10, -4 }, { -47324, 10, -4 }, { 44688, 10, -4 }, { 46413, 10, -4 }, { 60761, 10, -4 }, { 49713, 10, -4 }, { 65688, 10, -4 }, { 54799, 10, -4 }, { -72374, 10, -4 }, { -7939, 10, -3 }, { 44703, 10, -4 }, { 36382, 10, -4 }, { 59129, 10, -4 }, { 50843, 10, -4 }, { 62248, 10, -4 } }, y { { -23115, 10, -4 }, { 2744, 10, -4 }, { -1406, 10, -4 }, { 471, 10, -3 }, { -6778, 10, -4 }, { -15775, 10, -4 }, { -314, 10, -4 }, { -16377, 10, -4 }, { -23729, 10, -4 }, { -13343, 10, -4 }, { -5867, 10, -4 }, { -8538, 10, -4 }, { -539, 10, -4 }, { 7957, 10, -4 }, { -11725, 10, -4 }, { -15623, 10, -4 }, { -11995, 10, -4 }, { -487, 10, -4 }, { 19161, 10, -4 }, { -18084, 10, -4 }, { -27865, 10, -4 }, { 10753, 10, -4 }, { 23047, 10, -4 }, { 13941, 10, -4 }, { 11519, 10, -4 }, { 20901, 10, -4 }, { 22433, 10, -4 }, { 31815, 10, -4 }, { 32581, 10, -4 }, { -23084, 10, -4 }, { -3225, 10, -3 }, { -27438, 10, -4 }, { -6533, 10, -4 }, { -17824, 10, -4 }, { -11114, 10, -4 }, { 4543, 10, -4 }, { -25128, 10, -4 }, { -7285, 10, -4 }, { 23963, 10, -4 }, { -26954, 10, -4 }, { -9492, 10, -4 }, { -19574, 10, -4 }, { -37048, 10, -4 }, { -29471, 10, -4 }, { -26328, 10, -4 }, { 31435, 10, -4 }, { 12713, 10, -4 }, { 369, 10, -3 }, { 20453, 10, -4 }, { 23029, 10, -4 }, { 39717, 10, -4 }, { 41079, 10, -4 } }, z { { 8315, 10, -4 }, { -10249, 10, -4 }, { 18704, 10, -4 }, { 161, 10, -4 }, { -3709, 10, -4 }, { -47, 10, -4 }, { -2654, 10, -4 }, { -4865, 10, -4 }, { -17943, 10, -4 }, { -26403, 10, -4 }, { -16192, 10, -4 }, { -5438, 10, -4 }, { 8292, 10, -4 }, { 8491, 10, -4 }, { 1115, 10, -4 }, { 10766, 10, -4 }, { 6285, 10, -4 }, { 321, 10, -4 }, { 15838, 10, -4 }, { 26, 10, -1 }, { 3279, 10, -4 }, { -2717, 10, -4 }, { 11762, 10, -4 }, { 2212, 10, -4 }, { -1508, 10, -3 }, { 669, 10, -3 }, { -18037, 10, -4 }, { 3733, 10, -4 }, { -863, 10, -3 }, { 3797, 10, -4 }, { -1611, 10, -3 }, { -22869, 10, -4 }, { -31061, 10, -4 }, { -3436, 10, -3 }, { -14881, 10, -4 }, { -19064, 10, -4 }, { 3528, 10, -4 }, { 8637, 10, -4 }, { 23216, 10, -4 }, { 29054, 10, -4 }, { 31549, 10, -4 }, { 29038, 10, -4 }, { 5605, 10, -4 }, { 6053, 10, -4 }, { -7561, 10, -4 }, { 15334, 10, -4 }, { -3753, 10, -4 }, { -22522, 10, -4 }, { 16375, 10, -4 }, { -27663, 10, -4 }, { 11057, 10, -4 }, { -10931, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value sval "0355959800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "2.1.0", software "Szybki TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 64785, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, 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 { "10006869 2 18411139095600796196", "10554248 39 18271235032974722255", "11331351 85 17983565318229321234", "11475781 23 15697995193921742707", "12107183 9 18271241599806059490", "12342043 65 16082208476855235362", "12403259 415 16805318877451467654", "12596602 18 18187370930754762441", "12616971 3 18410848845921081266", "12788726 201 17845947242259966761", "13540713 5 18265882722404549358", "13878862 14 18261096470514757668", "14118638 360 18265891543623635207", "14211702 104 8070032168353946933", "14840074 17 18410581682419284741", "15081414 286 17894347813377228060", "15131766 46 18115593801791551685", "15183329 4 17846786208397297977", "15238133 3 17917706881678933074", "15475509 35 15647323093002704936", "1577012 14 18343021103849696957", "15840311 113 18334299730463474837", "19958102 18 13039188096000159685", "21033648 29 16733251404951725647", "22033318 11 17978802207132918176", "22122407 14 18337685113579834841", "23081809 10 18341888615167759799", "23559900 14 15647323097129528658", "24771293 8 18269255977450429466", "249057 25 18270943713875329631", "268830 7 18335129908332834454", "3178227 256 17749105544574169066", "3472631 163 18202289121236468709", "34797466 226 14764337254528261987", "3610482 184 18272656796104192525", "38570 142 18339096946385811020", "397830 11 17677348194340057081", "5104073 3 18114176475426309154", "57724786 102 18260268564218392518", "5912855 24 18338797935074390175", "6034566 193 18412547639263632215", "6058803 2 18269253790231732230", "633830 44 18411420622291168334", "7288768 16 18114187475217219339", "7970288 3 10737293480497614881", "9841814 1 17895740830628384618" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 5681, 10, -1 }, { 1885, 10, -2 }, { 352, 10, -2 }, { 199, 10, -2 }, { 1342, 10, -2 }, { 145, 10, -2 }, { 3, 10, -1 }, { 1141, 10, -2 }, { -348, 10, -2 }, { -531, 10, -2 }, { -4, 10, -2 }, { 41, 10, -2 }, { -46, 10, -2 }, { -544, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 1219161, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 3165, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.01.18" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 20, 17, 15, 4, 26, 13, 25, 7, 29, 24, 22, 3, 19, 6, 33, 32, 18, 10, 30, 11, 9, 28, 8, 16, 21, 23, 27, 31, 12, 34, 5, 14, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "34", "1 -0.08", "11 0.3", "12 0.57", "13 0.71", "14 0.05", "15 0.44", "16 0.18", "17 -0.14", "18 0.17", "19 -0.15", "2 -0.57", "22 0.05", "23 -0.15", "24 -0.01", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.57", "37 0.37", "39 0.15", "4 -0.28", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.66", "50 0.15", "51 0.15", "52 0.15", "6 -0.49", "7 -0.57", "8 0.36" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "2.3.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 8, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "9", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 6 donor", "3 16 20 21 hydrophobe", "5 1 7 15 17 18 rings", "5 4 14 19 23 24 rings", "5 5 8 9 10 11 rings", "6 22 25 26 27 28 29 rings" } } }, count { heavy-atom 29, 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 5 } } }