PC-Compounds ::= { { id { id cid 5748353 }, 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 }, element { o, o, o, o, o, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 5, 6, 6, 6, 7, 7, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 13, 13, 13, 14, 14, 14 }, aid2 { 8, 26, 9, 29, 12, 15, 32, 15, 12, 13, 25, 8, 9, 10, 11, 12, 16, 17, 18, 19, 20, 21, 22, 23, 24, 14, 27, 28, 15, 30, 31 }, order { single, single, 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, single, single } }, stereo { tetrahedral { center 8, above 1, top 7, bottom 12, below 16, 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 }, conformers { { x { { 2507, 10, -3 }, { 27364, 10, -4 }, { 3441, 10, -4 }, { -29694, 10, -4 }, { -33523, 10, -4 }, { -9525, 10, -4 }, { 19176, 10, -4 }, { 14562, 10, -4 }, { 23149, 10, -4 }, { 31479, 10, -4 }, { 8142, 10, -4 }, { 2411, 10, -4 }, { -22357, 10, -4 }, { -28731, 10, -4 }, { -30962, 10, -4 }, { 12427, 10, -4 }, { 14835, 10, -4 }, { 3151, 10, -3 }, { 2917, 10, -3 }, { 3475, 10, -3 }, { 39991, 10, -4 }, { 11807, 10, -4 }, { 4378, 10, -4 }, { -323, 10, -4 }, { -9405, 10, -4 }, { 26397, 10, -4 }, { -211, 10, -2 }, { -28719, 10, -4 }, { 19446, 10, -4 }, { -38417, 10, -4 }, { -22207, 10, -4 }, { -31072, 10, -4 } }, y { { -18527, 10, -4 }, { 20745, 10, -4 }, { -18256, 10, -4 }, { 19593, 10, -4 }, { 7884, 10, -4 }, { -12147, 10, -4 }, { 5147, 10, -4 }, { -9522, 10, -4 }, { 7334, 10, -4 }, { 8016, 10, -4 }, { 15158, 10, -4 }, { -13741, 10, -4 }, { -15694, 10, -4 }, { -4072, 10, -4 }, { 8083, 10, -4 }, { -11061, 10, -4 }, { 5294, 10, -4 }, { 896, 10, -4 }, { 6163, 10, -4 }, { 18439, 10, -4 }, { 168, 10, -3 }, { 25484, 10, -4 }, { 13054, 10, -4 }, { 14715, 10, -4 }, { -8265, 10, -4 }, { -18273, 10, -4 }, { -24231, 10, -4 }, { -18853, 10, -4 }, { 26381, 10, -4 }, { -7068, 10, -4 }, { -1198, 10, -4 }, { 27523, 10, -4 } }, z { { 3119, 10, -4 }, { -12996, 10, -4 }, { -13099, 10, -4 }, { -6349, 10, -4 }, { 12723, 10, -4 }, { 5147, 10, -4 }, { 4051, 10, -4 }, { 6527, 10, -4 }, { -10753, 10, -4 }, { 1299, 10, -3 }, { 8015, 10, -4 }, { -1707, 10, -4 }, { -466, 10, -4 }, { -7969, 10, -4 }, { 766, 10, -4 }, { 1717, 10, -3 }, { -17574, 10, -4 }, { -13646, 10, -4 }, { 23542, 10, -4 }, { 12138, 10, -4 }, { 10265, 10, -4 }, { 8046, 10, -4 }, { 18091, 10, -4 }, { 1088, 10, -4 }, { 14532, 10, -4 }, { -6501, 10, -4 }, { -721, 10, -3 }, { 787, 10, -3 }, { -12981, 10, -4 }, { -121, 10, -2 }, { -16304, 10, -4 }, { -742, 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 "0057B68100000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 242652, 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 { 50813, 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 { "10498660 4 18263080079880790157", "12119455 92 15912470446584577248", "12162725 195 18261383485956951787", "12932764 1 17916870243413998411", "13618510 140 18261109724646501037", "13693222 7 18411701002039960633", "14386348 128 18412552019803200081", "15775835 57 18413107273148716785", "16945 1 18195522820962609226", "17357990 137 18042681887534702692", "18186145 218 17775569744848853313", "19107657 9 18341905086314579177", "20233049 118 18341889714748004704", "20511035 2 18340759386518974010", "21501502 16 18411138047871063519", "21524375 3 18340763835978537583", "22094290 62 18268703931232295827", "230 275 18407757032103161935", "23419403 2 16473412386192991578", "23557571 272 16844154843831107819", "2748010 2 18272654558072984618", "305870 269 18339347617762622810", "44154327 71 18334867112554269549", "81228 2 16906929424236305550" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 27437, 10, -2 }, { 581, 10, -2 }, { 222, 10, -2 }, { 124, 10, -2 }, { 246, 10, -2 }, { 8, 10, -2 }, { -13, 10, -2 }, { -234, 10, -2 }, { 26, 10, -2 }, { -3, 10, -2 }, { -34, 10, -2 }, { -5, 10, -1 }, { -31, 10, -2 }, { -4, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 528778, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1667, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 22, 78, 14, 96, 8, 67, 30, 38, 37, 65, 34, 80, 57, 102, 13, 29, 54, 39, 53, 7, 103, 18, 27, 59, 90, 4, 62, 31, 92, 33, 70, 46, 42, 52, 19, 35, 41, 60, 5, 44, 89, 94, 82, 76, 12, 101, 51, 61, 73, 2, 63, 23, 9, 68, 11, 66, 98, 45, 3, 79, 28, 25, 95, 49, 6, 43, 75, 50, 72, 58, 81, 69, 104, 71, 84, 88, 97, 36, 100, 21, 32, 85, 16, 55, 26, 48, 24, 93, 40, 77, 17, 47, 86, 99, 87, 74, 91, 15, 83, 20, 10, 56, 105, 64 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "16", "1 -0.68", "12 0.57", "13 0.3", "14 0.06", "15 0.66", "2 -0.68", "25 0.37", "26 0.4", "29 0.4", "3 -0.57", "32 0.5", "4 -0.65", "5 -0.57", "6 -0.73", "8 0.34", "9 0.28" } }, { 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 { 7, 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 { "10", "1 1 acceptor", "1 1 donor", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 donor", "3 4 5 15 anion", "3 7 10 11 hydrophobe" } } }, count { heavy-atom 15, 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 2 } } }