PC-Compounds ::= { { id { id cid 56935871 }, 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, 54, 55 }, element { o, o, o, 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, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 14, 14, 14, 15, 15, 15, 15, 16, 16, 16, 17, 17, 17, 18, 19, 19, 19, 21, 21, 21 }, aid2 { 11, 51, 20, 55, 20, 5, 6, 22, 23, 7, 24, 25, 8, 26, 27, 9, 28, 29, 10, 30, 31, 11, 32, 33, 12, 34, 35, 13, 36, 14, 37, 38, 18, 39, 20, 40, 41, 16, 17, 42, 43, 18, 44, 45, 19, 46, 47, 48, 21, 49, 50, 52, 53, 54 }, order { single, single, 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, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 11, above 1, top 13, bottom 9, below 36, parity counterclockwise, type tetrahedral }, planar { left 13, ltop 11, lbottom 39, right 18, rtop 48, rbottom 16, parity opposite, type planar } }, 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, 54, 55 }, conformers { { x { { 5453, 10, -3 }, { -90366, 10, -4 }, { -77069, 10, -4 }, { -4076, 10, -4 }, { 7278, 10, -4 }, { -17887, 10, -4 }, { 21263, 10, -4 }, { -2887, 10, -3 }, { 32024, 10, -4 }, { -42601, 10, -4 }, { 45938, 10, -4 }, { -53663, 10, -4 }, { 51247, 10, -4 }, { -67326, 10, -4 }, { 51735, 10, -4 }, { 60349, 10, -4 }, { 37419, 10, -4 }, { 54907, 10, -4 }, { 28863, 10, -4 }, { -7839, 10, -3 }, { 14695, 10, -4 }, { -2101, 10, -4 }, { -4031, 10, -4 }, { 7426, 10, -4 }, { 499, 10, -3 }, { -19873, 10, -4 }, { -17985, 10, -4 }, { 21011, 10, -4 }, { 23781, 10, -4 }, { -26758, 10, -4 }, { -28909, 10, -4 }, { 32483, 10, -4 }, { 2907, 10, -3 }, { -44617, 10, -4 }, { -42599, 10, -4 }, { 4544, 10, -3 }, { -53804, 10, -4 }, { -51547, 10, -4 }, { 52249, 10, -4 }, { -67355, 10, -4 }, { -69462, 10, -4 }, { 51434, 10, -4 }, { 56528, 10, -4 }, { 61362, 10, -4 }, { 70447, 10, -4 }, { 32486, 10, -4 }, { 37731, 10, -4 }, { 54078, 10, -4 }, { 28395, 10, -4 }, { 33671, 10, -4 }, { 51008, 10, -4 }, { 14768, 10, -4 }, { 9446, 10, -4 }, { 9041, 10, -4 }, { -97771, 10, -4 } }, y { { -32779, 10, -4 }, { 606, 10, -4 }, { 14295, 10, -4 }, { -9555, 10, -4 }, { -18781, 10, -4 }, { -14111, 10, -4 }, { -15044, 10, -4 }, { -4635, 10, -4 }, { -2518, 10, -3 }, { -9029, 10, -4 }, { -21836, 10, -4 }, { 189, 10, -4 }, { -8823, 10, -4 }, { -399, 10, -3 }, { 26809, 10, -4 }, { 14528, 10, -4 }, { 25656, 10, -4 }, { 191, 10, -3 }, { 3797, 10, -3 }, { 478, 10, -3 }, { 37021, 10, -4 }, { 595, 10, -4 }, { -9027, 10, -4 }, { -19062, 10, -4 }, { -28987, 10, -4 }, { -2425, 10, -3 }, { -14569, 10, -4 }, { -14191, 10, -4 }, { -5136, 10, -4 }, { 5555, 10, -4 }, { -4388, 10, -4 }, { -25998, 10, -4 }, { -35147, 10, -4 }, { -19315, 10, -4 }, { -9029, 10, -4 }, { -213, 10, -2 }, { 23, 10, -4 }, { 10539, 10, -4 }, { -8377, 10, -4 }, { -3316, 10, -4 }, { -14325, 10, -4 }, { 28379, 10, -4 }, { 35669, 10, -4 }, { 13531, 10, -4 }, { 16168, 10, -4 }, { 16905, 10, -4 }, { 24089, 10, -4 }, { 1592, 10, -4 }, { 39433, 10, -4 }, { 46881, 10, -4 }, { -40695, 10, -4 }, { 35945, 10, -4 }, { 28413, 10, -4 }, { 46051, 10, -4 }, { 6138, 10, -4 } }, z { { 388, 10, -4 }, { -3254, 10, -4 }, { 9147, 10, -4 }, { 1571, 10, -4 }, { -3003, 10, -4 }, { -3188, 10, -4 }, { 2032, 10, -4 }, { 1673, 10, -4 }, { -1968, 10, -4 }, { -3433, 10, -4 }, { 3598, 10, -4 }, { 17, 10, -2 }, { -1895, 10, -4 }, { -3705, 10, -4 }, { 2395, 10, -4 }, { -772, 10, -4 }, { -297, 10, -3 }, { 5287, 10, -4 }, { 123, 10, -4 }, { 1598, 10, -4 }, { -5324, 10, -4 }, { -2094, 10, -4 }, { 12528, 10, -4 }, { -13972, 10, -4 }, { 323, 10, -4 }, { 49, 10, -3 }, { -14145, 10, -4 }, { 12965, 10, -4 }, { -1895, 10, -4 }, { -1791, 10, -4 }, { 12638, 10, -4 }, { -1291, 10, -3 }, { 1568, 10, -4 }, { -2, 10, -2 }, { -14401, 10, -4 }, { 14542, 10, -4 }, { 12671, 10, -4 }, { -1265, 10, -4 }, { -12726, 10, -4 }, { -14641, 10, -4 }, { -754, 10, -4 }, { 13252, 10, -4 }, { -1945, 10, -4 }, { -11649, 10, -4 }, { 3176, 10, -4 }, { 1393, 10, -4 }, { -13822, 10, -4 }, { 1612, 10, -3 }, { 1098, 10, -3 }, { -4083, 10, -4 }, { 4806, 10, -4 }, { -16217, 10, -4 }, { -1061, 10, -4 }, { -2823, 10, -4 }, { 32, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "0364C5BF00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 38207, 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 { 35578, 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 18050567345055398554", "125118 31 18412546475200634329", "12717326 120 15793438464707668299", "12925494 130 18265613367160176131", "13165053 68 18123746724358027927", "13944108 23 18335145349558578300", "14429380 56 18410001148805937151", "15183329 4 17203334429169808681", "15419008 47 17749103357792029517", "15483637 11 18120651323504223484", "155225 6 18044663246301683260", "16087824 20 18337110168563990036", "16120349 18 18410569596544213879", "16760501 71 18410012164874740023", "17810953 82 18337954610182757148", "18335252 114 18410002248338832613", "19427546 62 18411701006415121094", "20157964 124 18411700980644693578", "20281389 69 18261673684407977071", "20554085 129 16515397470033468937", "20721686 56 18334579049672596825", "20812841 46 18333732408101256177", "21298829 104 18269835470869314376", "21344244 78 18118099409257084898", "397830 11 18114473369968621627", "444735 82 18260833695862668189", "44555599 121 18272376334913869321", "5312510 48 18410855507673716328", "60111433 81 17486477472563705072", "6299153 45 18341620291697849473", "68570916 9 18341609369627768031" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 41456, 10, -2 }, { 2382, 10, -2 }, { 433, 10, -2 }, { 71, 10, -2 }, { 5585, 10, -2 }, { 31, 10, -1 }, { -2, 10, -2 }, { 508, 10, -2 }, { -173, 10, -2 }, { -975, 10, -2 }, { 29, 10, -2 }, { 16, 10, -2 }, { 8, 10, -2 }, { -74, 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 { 765521, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2606, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 114, 19, 91, 109, 154, 169, 64, 82, 120, 41, 6, 90, 197, 12, 46, 192, 184, 23, 190, 140, 18, 8, 44, 143, 173, 191, 126, 155, 20, 186, 147, 40, 165, 119, 172, 79, 38, 17, 176, 141, 105, 16, 96, 150, 146, 125, 37, 56, 175, 22, 34, 151, 158, 195, 187, 95, 42, 170, 35, 75, 121, 67, 31, 102, 49, 53, 93, 174, 60, 183, 69, 118, 45, 106, 168, 25, 166, 30, 145, 80, 136, 11, 24, 71, 32, 179, 188, 48, 198, 43, 65, 135, 107, 180, 148, 130, 4, 57, 182, 162, 72, 3, 54, 52, 189, 185, 77, 47, 62, 152, 89, 110, 14, 123, 149, 7, 76, 139, 193, 160, 2, 137, 194, 167, 134, 15, 127, 177, 70, 117, 142, 9, 66, 116, 51, 99, 113, 59, 112, 97, 10, 28, 144, 163, 26, 128, 74, 58, 78, 138, 88, 13, 87, 98, 153, 36, 103, 33, 101, 63, 157, 159, 21, 115, 81, 164, 94, 29, 84, 131, 104, 68, 181, 111, 92, 39, 196, 5, 85, 171, 108, 178, 100, 50, 133, 132, 122, 161, 55, 129, 86, 83, 156, 73, 124, 61, 27 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "13", "1 -0.68", "11 0.42", "13 -0.29", "14 0.06", "16 0.14", "18 -0.29", "2 -0.65", "20 0.66", "3 -0.57", "39 0.15", "48 0.15", "51 0.4", "55 0.5" } }, { 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 { 15, 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 { "7", "1 1 acceptor", "1 1 donor", "1 2 acceptor", "1 21 hydrophobe", "1 3 acceptor", "3 2 3 20 anion", "5 15 16 17 18 19 hydrophobe" } } }, count { heavy-atom 21, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }