PC-Compounds ::= { { id { id cid 53377451 }, 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 }, element { s, o, o, o, n, n, n, n, 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 } }, bonds { aid1 { 1, 1, 1, 1, 4, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 11, 12, 12, 13, 14, 14, 16, 16, 17, 17, 18, 18, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 25, 26, 26, 27 }, aid2 { 2, 3, 5, 17, 15, 10, 28, 12, 15, 31, 11, 13, 25, 27, 10, 11, 14, 16, 15, 13, 20, 21, 18, 29, 19, 30, 22, 25, 19, 32, 33, 23, 34, 24, 35, 26, 36, 24, 37, 38, 39, 27, 40, 41 }, order { double, double, single, single, double, single, single, single, single, single, double, single, single, double, single, single, double, double, single, single, double, double, single, single, single, single, single, double, double, single, single, single, single, single, single, double, single, double, 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 }, conformers { { x { { 19431, 10, -4 }, { 11635, 10, -4 }, { 33383, 10, -4 }, { -1321, 10, -4 }, { 1102, 10, -3 }, { -21952, 10, -4 }, { -15311, 10, -4 }, { 6867, 10, -4 }, { 6848, 10, -4 }, { 15144, 10, -4 }, { -6498, 10, -4 }, { -3132, 10, -3 }, { -2791, 10, -3 }, { 11075, 10, -4 }, { -9554, 10, -4 }, { 27668, 10, -4 }, { 18619, 10, -4 }, { 23601, 10, -4 }, { 31897, 10, -4 }, { -43867, 10, -4 }, { -37326, 10, -4 }, { 28532, 10, -4 }, { -53164, 10, -4 }, { -49903, 10, -4 }, { 8089, 10, -4 }, { 27624, 10, -4 }, { 16692, 10, -4 }, { 898, 10, -4 }, { 4699, 10, -4 }, { 34208, 10, -4 }, { -24519, 10, -4 }, { 26882, 10, -4 }, { 4163, 10, -3 }, { -46486, 10, -4 }, { -34914, 10, -4 }, { 37042, 10, -4 }, { -62949, 10, -4 }, { -57149, 10, -4 }, { -3, 10, -3 }, { 3523, 10, -3 }, { 15512, 10, -4 } }, y { { 7019, 10, -4 }, { 1459, 10, -3 }, { 4137, 10, -4 }, { 2586, 10, -4 }, { -7513, 10, -4 }, { 6251, 10, -4 }, { -13322, 10, -4 }, { 31397, 10, -4 }, { -16315, 10, -4 }, { -15051, 10, -4 }, { -9914, 10, -4 }, { 2657, 10, -4 }, { -7191, 10, -4 }, { -23716, 10, -4 }, { 317, 10, -4 }, { -2119, 10, -3 }, { 15821, 10, -4 }, { -29857, 10, -4 }, { -28593, 10, -4 }, { 8782, 10, -4 }, { -10904, 10, -4 }, { 14353, 10, -4 }, { 4998, 10, -4 }, { -484, 10, -3 }, { 24387, 10, -4 }, { 21398, 10, -4 }, { 29716, 10, -4 }, { -7452, 10, -4 }, { -24877, 10, -4 }, { -20497, 10, -4 }, { 1328, 10, -3 }, { -35645, 10, -4 }, { -33412, 10, -4 }, { 16436, 10, -4 }, { -18539, 10, -4 }, { 7803, 10, -4 }, { 9703, 10, -4 }, { -7788, 10, -4 }, { 2593, 10, -3 }, { 20405, 10, -4 }, { 35421, 10, -4 } }, z { { -21606, 10, -4 }, { -31222, 10, -4 }, { -24318, 10, -4 }, { 24763, 10, -4 }, { -17809, 10, -4 }, { 15221, 10, -4 }, { -3717, 10, -4 }, { 8003, 10, -4 }, { 4769, 10, -4 }, { -6371, 10, -4 }, { 5188, 10, -4 }, { 55, 10, -2 }, { -3769, 10, -4 }, { 1581, 10, -3 }, { 16012, 10, -4 }, { -6473, 10, -4 }, { -6271, 10, -4 }, { 15709, 10, -4 }, { 4568, 10, -4 }, { 5253, 10, -4 }, { -13421, 10, -4 }, { 3369, 10, -4 }, { -4414, 10, -4 }, { -1374, 10, -3 }, { -3492, 10, -4 }, { 15323, 10, -4 }, { 17135, 10, -4 }, { -19606, 10, -4 }, { 24536, 10, -4 }, { -15119, 10, -4 }, { 2209, 10, -3 }, { 24293, 10, -4 }, { 4472, 10, -4 }, { 12506, 10, -4 }, { -20777, 10, -4 }, { 1763, 10, -4 }, { -4679, 10, -4 }, { -21276, 10, -4 }, { -10525, 10, -4 }, { 22981, 10, -4 }, { 26288, 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 "032E79AB00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 742443, 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 { 55873, 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 { "10165383 225 17031967922149681797", "11370993 70 17840856688149103041", "11578080 2 18044074788067713236", "11582403 64 16984596623609024488", "12422481 6 17609731471505412912", "13134695 92 18335979762048829206", "13294875 104 18337956800304562470", "14181834 199 18412257320289745875", "15163728 17 18046912850748464564", "17349148 13 13623791887722686115", "17980427 23 17416662718429987555", "1813 80 18126838314014214299", "20567600 347 18052242179455408091", "20691752 17 18408046225357857689", "20905425 154 18272931583653675752", "22112679 90 17985005707608100266", "23419403 2 17827887704023426444", "23557571 272 16128095525362018515", "23559900 14 16486983864472943117", "238 59 18266759032543314391", "35225 105 17326056651321432058", "376196 1 17342087448823325320", "474 4 18188766275012971261", "513532 50 17846494842079132772", "5262128 65 16915411928583957653", "57527306 92 16398111400388639960", "5845 1 17835532518029716982", "5895379 119 17202775773946364889", "7471813 234 18192993720980749082" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 52196, 10, -2 }, { 752, 10, -2 }, { 343, 10, -2 }, { 238, 10, -2 }, { 1203, 10, -2 }, { 35, 10, -2 }, { 94, 10, -2 }, { -7, 10, -1 }, { 18, 10, -1 }, { -43, 10, -1 }, { -141, 10, -2 }, { -139, 10, -2 }, { 67, 10, -2 }, { -71, 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 { 1144102, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2809, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 102, 116, 69, 74, 84, 44, 48, 65, 33, 109, 42, 94, 106, 95, 3, 108, 97, 73, 83, 20, 113, 43, 114, 36, 66, 93, 41, 4, 112, 107, 45, 100, 30, 98, 115, 49, 19, 89, 27, 101, 96, 58, 10, 99, 72, 16, 118, 91, 90, 62, 15, 75, 13, 103, 71, 22, 117, 28, 105, 82, 61, 63, 39, 9, 78, 79, 76, 18, 11, 110, 81, 68, 57, 92, 51, 25, 29, 77, 17, 111, 80, 70, 67, 21, 50, 40, 26, 64, 104, 12, 86, 54, 52, 46, 23, 2, 85, 47, 24, 60, 14, 34, 5, 7, 37, 56, 35, 55, 59, 6, 38, 8, 53, 31, 32, 87, 88 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "41", "1 1.45", "10 0.2", "11 0.36", "12 0.12", "13 0.18", "14 -0.15", "15 0.63", "16 -0.15", "17 -0.01", "18 -0.15", "19 -0.15", "2 -0.65", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 0.16", "26 -0.15", "27 0.16", "28 0.42", "29 0.15", "3 -0.65", "30 0.15", "31 0.37", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.57", "40 0.15", "41 0.15", "5 -0.76", "6 -0.55", "7 -0.63", "8 -0.62", "9 0.09" } }, { 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 { 4, 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 { "11", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 donor", "1 6 donor", "1 7 acceptor", "1 8 acceptor", "6 12 13 20 21 23 24 rings", "6 6 7 11 12 13 15 rings", "6 8 17 22 25 26 27 rings", "6 9 10 14 16 18 19 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 8 } } }