PC-Compounds ::= { { id { id cid 70459076 }, 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 { o, o, o, o, n, n, 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, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 17, 17, 17, 18, 19, 20, 20, 20, 21, 22, 22, 22, 24, 24, 24, 25, 26, 26, 26 }, aid2 { 10, 13, 11, 38, 12, 40, 16, 45, 10, 18, 19, 19, 21, 18, 25, 23, 25, 23, 52, 53, 11, 14, 12, 27, 13, 28, 16, 29, 15, 30, 31, 17, 32, 33, 34, 35, 20, 36, 37, 21, 39, 22, 41, 42, 23, 24, 43, 44, 26, 46, 47, 48, 49, 50, 51 }, order { single, single, single, single, single, single, single, single, single, single, single, double, 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, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 10, above 1, top 5, bottom 11, below 14, parity clockwise, type tetrahedral }, tetrahedral { center 11, above 2, top 10, bottom 12, below 27, parity clockwise, type tetrahedral }, tetrahedral { center 12, above 3, top 11, bottom 13, below 28, parity clockwise, type tetrahedral }, tetrahedral { center 13, above 1, top 12, bottom 16, below 29, 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, 53 }, conformers { { x { { -7292, 10, -4 }, { -1479, 10, -3 }, { -38033, 10, -4 }, { -14393, 10, -4 }, { -9834, 10, -4 }, { -12609, 10, -4 }, { -11272, 10, -4 }, { -14904, 10, -4 }, { -16714, 10, -4 }, { -7607, 10, -4 }, { -19273, 10, -4 }, { -28673, 10, -4 }, { -18886, 10, -4 }, { 6148, 10, -4 }, { 1729, 10, -3 }, { -24314, 10, -4 }, { 31232, 10, -4 }, { -11378, 10, -4 }, { -10648, 10, -4 }, { 42456, 10, -4 }, { -13086, 10, -4 }, { 56156, 10, -4 }, { -149, 10, -2 }, { 67418, 10, -4 }, { -13117, 10, -4 }, { 81021, 10, -4 }, { -24043, 10, -4 }, { -34069, 10, -4 }, { -15643, 10, -4 }, { 64, 10, -2 }, { 8296, 10, -4 }, { 17286, 10, -4 }, { 15681, 10, -4 }, { -26625, 10, -4 }, { -33299, 10, -4 }, { 31503, 10, -4 }, { 33028, 10, -4 }, { -22645, 10, -4 }, { -9729, 10, -4 }, { -43271, 10, -4 }, { 40842, 10, -4 }, { 4217, 10, -3 }, { 5765, 10, -3 }, { 56496, 10, -4 }, { -18113, 10, -4 }, { 6727, 10, -3 }, { 6589, 10, -3 }, { -13177, 10, -4 }, { 83, 10, -1 }, { 81606, 10, -4 }, { 88925, 10, -4 }, { -16717, 10, -4 }, { -18015, 10, -4 } }, y { { 20568, 10, -4 }, { 21193, 10, -4 }, { 28327, 10, -4 }, { 41022, 10, -4 }, { -3739, 10, -4 }, { -17865, 10, -4 }, { -19291, 10, -4 }, { -42128, 10, -4 }, { -4764, 10, -3 }, { 9468, 10, -4 }, { 12739, 10, -4 }, { 20414, 10, -4 }, { 28856, 10, -4 }, { 9198, 10, -4 }, { 6337, 10, -4 }, { 33339, 10, -4 }, { 5838, 10, -4 }, { -16112, 10, -4 }, { -5306, 10, -4 }, { 3707, 10, -4 }, { -24728, 10, -4 }, { 3527, 10, -4 }, { -38195, 10, -4 }, { 1782, 10, -4 }, { -32572, 10, -4 }, { 1261, 10, -4 }, { 4032, 10, -4 }, { 13482, 10, -4 }, { 37675, 10, -4 }, { 1708, 10, -4 }, { 18936, 10, -4 }, { 14021, 10, -4 }, { -3278, 10, -4 }, { 24734, 10, -4 }, { 39466, 10, -4 }, { -2207, 10, -4 }, { 15218, 10, -4 }, { 23932, 10, -4 }, { 2946, 10, -4 }, { 22358, 10, -4 }, { -5745, 10, -4 }, { 11725, 10, -4 }, { 12879, 10, -4 }, { -4642, 10, -4 }, { 43745, 10, -4 }, { 10073, 10, -4 }, { -7461, 10, -4 }, { -36075, 10, -4 }, { 10492, 10, -4 }, { -714, 10, -3 }, { 2, 10, -3 }, { -44731, 10, -4 }, { -57367, 10, -4 } }, z { { 5082, 10, -4 }, { -24491, 10, -4 }, { -11801, 10, -4 }, { 23206, 10, -4 }, { 3118, 10, -4 }, { 20139, 10, -4 }, { -15485, 10, -4 }, { -7683, 10, -4 }, { 15533, 10, -4 }, { -431, 10, -3 }, { -139, 10, -2 }, { -4798, 10, -4 }, { 3146, 10, -4 }, { -11109, 10, -4 }, { -1034, 10, -4 }, { 16597, 10, -4 }, { -7351, 10, -4 }, { -2453, 10, -4 }, { 16701, 10, -4 }, { 283, 10, -3 }, { 8265, 10, -4 }, { -399, 10, -3 }, { 5282, 10, -4 }, { 6199, 10, -4 }, { -17121, 10, -4 }, { -57, 10, -3 }, { -18468, 10, -4 }, { 1771, 10, -4 }, { -2526, 10, -4 }, { -19108, 10, -4 }, { -1569, 10, -3 }, { 6792, 10, -4 }, { 3955, 10, -4 }, { 2296, 10, -3 }, { 15382, 10, -4 }, { -14806, 10, -4 }, { -12753, 10, -4 }, { -29527, 10, -4 }, { 23626, 10, -4 }, { -17412, 10, -4 }, { 8151, 10, -4 }, { 10307, 10, -4 }, { -9523, 10, -4 }, { -11301, 10, -4 }, { 31768, 10, -4 }, { 13369, 10, -4 }, { 11892, 10, -4 }, { -27388, 10, -4 }, { -6111, 10, -4 }, { -7563, 10, -4 }, { 6898, 10, -4 }, { 25216, 10, -4 }, { 13109, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "04331EC400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 546158, 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 { 91978, 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 { "10291535 26 18131347501731595200", "11135609 149 17333067124539080503", "11315181 36 18413103958188695572", "11552529 35 18411418458180902200", "11578080 2 17556576879009153777", "12788726 201 18338499928557313803", "13004483 165 18125730237999772538", "133893 2 17471564430877035165", "14844126 61 18339078302265569106", "1813 80 17692553507564677110", "23419403 2 17404631742282870607", "23598288 3 17968677010985263364", "23728640 28 18407760343728818458", "3027735 51 18338507629766192982", "3380486 77 16955394625825589881", "4073 2 18413389822922247406", "4409770 3 18336263522343780159", "44802255 64 17822287925773691612", "484985 159 18041271166909133590", "497634 4 15936987343822927618", "58260988 114 17095821991703842608", "59755656 520 18336254653030774468", "6669772 16 18264766550155293710", "6786 2 18125735490829210955", "9981440 41 17846496977115475788" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 48669, 10, -2 }, { 1005, 10, -2 }, { 575, 10, -2 }, { 189, 10, -2 }, { 3863, 10, -2 }, { 402, 10, -2 }, { -15, 10, -2 }, { -301, 10, -2 }, { -29, 10, -2 }, { -949, 10, -2 }, { -178, 10, -2 }, { -179, 10, -2 }, { -38, 10, -2 }, { 5, 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 { 1016898, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2739, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 61, 56, 29, 55, 27, 31, 53, 59, 82, 72, 3, 48, 51, 35, 60, 50, 43, 8, 63, 77, 80, 21, 44, 81, 23, 64, 13, 52, 66, 65, 14, 83, 68, 69, 75, 42, 45, 5, 34, 67, 40, 24, 36, 62, 18, 25, 37, 33, 71, 10, 54, 49, 70, 9, 73, 84, 28, 39, 78, 46, 38, 76, 57, 7, 6, 74, 26, 16, 4, 58, 17, 30, 47, 19, 12, 2, 41, 32, 15, 79, 11, 20, 22 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "26", "1 -0.56", "10 0.54", "11 0.28", "12 0.28", "13 0.28", "16 0.28", "18 0.11", "19 0.04", "2 -0.68", "21 0.23", "23 0.41", "25 0.47", "3 -0.68", "38 0.4", "39 0.15", "4 -0.68", "40 0.4", "45 0.4", "48 0.15", "5 0.05", "52 0.4", "53 0.4", "6 -0.57", "7 -0.57", "8 -0.62", "9 -0.9" } }, { 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 { 9, 10, 0 } }, { 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 { "18", "1 1 acceptor", "1 2 acceptor", "1 2 donor", "1 26 hydrophobe", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 4 donor", "1 9 cation", "1 9 donor", "3 14 15 17 hydrophobe", "3 20 22 24 hydrophobe", "3 5 6 19 cation", "3 5 7 18 cation", "3 7 8 25 cation", "5 1 10 11 12 13 rings", "5 5 6 18 19 21 rings", "6 7 8 18 21 23 25 rings" } } }, count { heavy-atom 26, atom-chiral 4, atom-chiral-def 4, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }