PC-Compounds ::= { { id { id cid 67567707 }, 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 }, element { o, o, o, o, o, n, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 16, 17, 18, 18, 18, 19, 20 }, aid2 { 10, 13, 11, 28, 12, 29, 14, 34, 19, 36, 10, 15, 17, 16, 17, 15, 20, 32, 19, 20, 11, 21, 12, 22, 13, 23, 14, 24, 25, 26, 16, 18, 27, 19, 30, 31, 33, 35 }, order { single, 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, single, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 10, above 1, top 6, bottom 11, below 21, parity clockwise, type tetrahedral }, tetrahedral { center 11, above 2, top 10, bottom 12, below 22, parity any, type tetrahedral }, tetrahedral { center 12, above 3, top 11, bottom 13, below 23, parity any, type tetrahedral }, tetrahedral { center 13, above 1, top 12, bottom 14, below 24, parity clockwise, type tetrahedral }, tetrahedral { center 19, above 5, top 9, bottom 18, below 33, parity any, 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 }, conformers { { x { { 2316, 10, -3 }, { 17825, 10, -4 }, { 26338, 10, -4 }, { 48625, 10, -4 }, { -3891, 10, -3 }, { -7, 10, -3 }, { -10857, 10, -4 }, { -18057, 10, -4 }, { -4242, 10, -3 }, { 11581, 10, -4 }, { 15755, 10, -4 }, { 2889, 10, -3 }, { 34523, 10, -4 }, { 4438, 10, -3 }, { -13355, 10, -4 }, { -1986, 10, -3 }, { 935, 10, -4 }, { -34527, 10, -4 }, { -42519, 10, -4 }, { -31438, 10, -4 }, { 8488, 10, -4 }, { 8201, 10, -4 }, { 35785, 10, -4 }, { 39057, 10, -4 }, { 39715, 10, -4 }, { 53127, 10, -4 }, { 10417, 10, -4 }, { 9289, 10, -4 }, { 22309, 10, -4 }, { -37565, 10, -4 }, { -36763, 10, -4 }, { -11513, 10, -4 }, { -52986, 10, -4 }, { 54936, 10, -4 }, { -32413, 10, -4 }, { -43434, 10, -4 } }, y { { 1305, 10, -4 }, { -27838, 10, -4 }, { 2886, 10, -4 }, { 12241, 10, -4 }, { -1843, 10, -4 }, { 3151, 10, -4 }, { 21627, 10, -4 }, { -11061, 10, -4 }, { -8826, 10, -4 }, { -6108, 10, -4 }, { -14229, 10, -4 }, { -7962, 10, -4 }, { -2901, 10, -4 }, { 8593, 10, -4 }, { 597, 10, -4 }, { 12085, 10, -4 }, { 15935, 10, -4 }, { 14383, 10, -4 }, { 1897, 10, -4 }, { -13933, 10, -4 }, { -12383, 10, -4 }, { -14096, 10, -4 }, { -14915, 10, -4 }, { -11175, 10, -4 }, { 17437, 10, -4 }, { 5718, 10, -4 }, { 20596, 10, -4 }, { -31325, 10, -4 }, { -795, 10, -4 }, { 17756, 10, -4 }, { 22469, 10, -4 }, { -1814, 10, -3 }, { 5097, 10, -4 }, { 19572, 10, -4 }, { -22541, 10, -4 }, { -10252, 10, -4 } }, z { { 9732, 10, -4 }, { -3211, 10, -4 }, { -20032, 10, -4 }, { 13962, 10, -4 }, { -16685, 10, -4 }, { 2652, 10, -4 }, { -3528, 10, -4 }, { 9141, 10, -4 }, { 6714, 10, -4 }, { 5388, 10, -4 }, { -6938, 10, -4 }, { -11198, 10, -4 }, { 2012, 10, -4 }, { 929, 10, -4 }, { 4361, 10, -4 }, { 555, 10, -4 }, { -2156, 10, -4 }, { 675, 10, -4 }, { -3355, 10, -4 }, { 10982, 10, -4 }, { 13806, 10, -4 }, { -14867, 10, -4 }, { -16087, 10, -4 }, { 7621, 10, -4 }, { -3527, 10, -4 }, { -4983, 10, -4 }, { -4452, 10, -4 }, { -117, 10, -4 }, { -2808, 10, -3 }, { 10653, 10, -4 }, { -6397, 10, -4 }, { 12373, 10, -4 }, { -4048, 10, -4 }, { 12972, 10, -4 }, { 17813, 10, -4 }, { -18511, 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 "0407005B00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 435718, 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 { 76169, 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 { "10366900 7 18202556298140314121", "11132069 177 18260270741355497912", "11552529 35 15051436276354329391", "11615757 297 16702300165398428552", "12173636 292 18116717309833639429", "12236239 1 16877943858607763696", "12553582 1 18261974980395086101", "128620 24 18202002131357998484", "13224815 77 18412832364865609351", "13296908 3 17917150498677668565", "13675066 3 7925621189984822860", "13760787 19 14764634114003778637", "14004511 7 11025515021410416469", "14289901 80 17489585628045096041", "14386348 63 18410859867202619971", "14787075 74 17702939374172751944", "15375358 24 18409445894890461011", "15788980 27 15719390629014397617", "16945 1 18262250936206757641", "17349148 13 18040716956902169756", "17834072 14 18335419071248160021", "17980427 23 17822013159388425028", "18186145 218 17531535261041636135", "192875 21 16370446648583234772", "19422 9 14836134216923218214", "200 152 17846212259253781521", "20279233 1 18411985749502273563", "20715895 44 17242154778795530133", "21079973 296 18335704961482815145", "23402539 116 18187639232560607258", "23557571 272 18336555949381581024", "23559900 14 18262805051692084550", "2748010 2 18118126011709002313", "296302 2 18272650142904451145", "34934 24 18408317779149953675", "474 4 15337684233088926202", "5104073 3 18339364054485972586", "6913067 236 18338780287095286868", "74978 22 9367047948745128100", "81228 2 18116166471271501681", "9709674 26 18267307529868935950" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 36232, 10, -2 }, { 882, 10, -2 }, { 192, 10, -2 }, { 124, 10, -2 }, { 68, 10, -2 }, { 32, 10, -2 }, { 33, 10, -2 }, { -74, 10, -2 }, { -51, 10, -2 }, { 3, 10, -2 }, { 1, 10, -2 }, { 4, 10, -1 }, { 9, 10, -2 }, { 102, 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 { 772812, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1981, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 43, 95, 41, 74, 24, 33, 73, 83, 84, 6, 94, 20, 62, 45, 88, 23, 63, 101, 5, 81, 40, 67, 78, 77, 17, 36, 65, 47, 89, 64, 107, 99, 68, 2, 22, 80, 104, 19, 18, 98, 85, 97, 82, 105, 53, 48, 92, 11, 60, 69, 10, 35, 106, 28, 86, 50, 54, 32, 79, 21, 14, 26, 72, 7, 90, 46, 34, 66, 58, 71, 87, 102, 9, 42, 8, 25, 3, 51, 100, 38, 70, 4, 75, 93, 29, 31, 59, 55, 76, 13, 56, 15, 57, 12, 30, 103, 91, 52, 44, 39, 27, 96, 37, 16, 61, 49 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "27", "1 -0.56", "10 0.54", "11 0.28", "12 0.28", "13 0.28", "14 0.28", "15 -0.07", "16 0.05", "17 0.04", "18 0.18", "19 0.53", "2 -0.68", "20 0.44", "27 0.15", "28 0.4", "29 0.4", "3 -0.68", "32 0.4", "34 0.4", "35 0.06", "36 0.4", "4 -0.68", "5 -0.68", "6 0.05", "7 -0.57", "8 -0.53", "9 -0.7" } }, { 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 { 36, 10, -1 } }, { 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 { "15", "1 1 acceptor", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 4 donor", "1 5 acceptor", "1 5 donor", "1 8 donor", "3 6 7 17 cation", "3 8 9 20 cation", "5 1 10 11 12 13 rings", "5 6 7 15 16 17 rings", "7 8 9 15 16 18 19 20 rings" } } }, count { heavy-atom 20, atom-chiral 5, atom-chiral-def 2, atom-chiral-undef 3, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }