PC-Compounds ::= { { id { id cid 56347993 }, 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 }, element { o, n, n, n, n, n, c, c, 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, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 11, 11, 13, 14, 15, 15, 16, 17, 17, 18, 18, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 26, 26, 27 }, aid2 { 13, 8, 9, 12, 10, 11, 13, 12, 15, 38, 12, 16, 14, 18, 39, 8, 10, 28, 29, 30, 31, 11, 32, 33, 34, 35, 36, 37, 14, 17, 16, 20, 21, 19, 40, 19, 22, 23, 24, 41, 25, 42, 26, 43, 27, 44, 25, 45, 46, 27, 47, 48 }, order { double, 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, double, single, double, double, single, single, single, double, double, single, single, single, single, single, single, single, single, double, single, single, double, 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, 42, 43, 44, 45, 46, 47, 48 }, conformers { { x { { 1241, 10, -4 }, { -27383, 10, -4 }, { -6735, 10, -4 }, { -15228, 10, -4 }, { -28704, 10, -4 }, { 2327, 10, -3 }, { -30223, 10, -4 }, { -36964, 10, -4 }, { -19005, 10, -4 }, { -18252, 10, -4 }, { -5704, 10, -4 }, { -24239, 10, -4 }, { 2205, 10, -4 }, { 1367, 10, -3 }, { -1378, 10, -3 }, { -22292, 10, -4 }, { 16866, 10, -4 }, { 32684, 10, -4 }, { 28877, 10, -4 }, { -5993, 10, -4 }, { -23217, 10, -4 }, { 44159, 10, -4 }, { 36901, 10, -4 }, { -7038, 10, -4 }, { -15491, 10, -4 }, { 51966, 10, -4 }, { 48411, 10, -4 }, { -27028, 10, -4 }, { -37696, 10, -4 }, { -45019, 10, -4 }, { -41827, 10, -4 }, { -17293, 10, -4 }, { -24326, 10, -4 }, { -15332, 10, -4 }, { -20795, 10, -4 }, { -1351, 10, -4 }, { 1196, 10, -4 }, { -10414, 10, -4 }, { 23463, 10, -4 }, { 1118, 10, -3 }, { 566, 10, -4 }, { -29753, 10, -4 }, { 46932, 10, -4 }, { 34242, 10, -4 }, { -1151, 10, -4 }, { -16088, 10, -4 }, { 60947, 10, -4 }, { 54637, 10, -4 } }, y { { 26827, 10, -4 }, { 10067, 10, -4 }, { 26573, 10, -4 }, { -10095, 10, -4 }, { -945, 10, -3 }, { 17951, 10, -4 }, { 26694, 10, -4 }, { 18655, 10, -4 }, { 17067, 10, -4 }, { 35023, 10, -4 }, { 21542, 10, -4 }, { -28, 10, -2 }, { 23245, 10, -4 }, { 14664, 10, -4 }, { -22265, 10, -4 }, { -21614, 10, -4 }, { 235, 10, -3 }, { 794, 10, -3 }, { -203, 10, -3 }, { -33442, 10, -4 }, { -32682, 10, -4 }, { 6958, 10, -4 }, { -13557, 10, -4 }, { -44367, 10, -4 }, { -44015, 10, -4 }, { -4563, 10, -4 }, { -14675, 10, -4 }, { 19874, 10, -4 }, { 33422, 10, -4 }, { 12556, 10, -4 }, { 25487, 10, -4 }, { 10997, 10, -4 }, { 25926, 10, -4 }, { 41793, 10, -4 }, { 41293, 10, -4 }, { 29575, 10, -4 }, { 13101, 10, -4 }, { -7268, 10, -4 }, { 26493, 10, -4 }, { -2978, 10, -4 }, { -33687, 10, -4 }, { -32506, 10, -4 }, { 14824, 10, -4 }, { -21516, 10, -4 }, { -53297, 10, -4 }, { -52662, 10, -4 }, { -564, 10, -3 }, { -23542, 10, -4 } }, z { { -22104, 10, -4 }, { 10068, 10, -4 }, { -84, 10, -4 }, { 12925, 10, -4 }, { -4738, 10, -4 }, { 2061, 10, -4 }, { -8187, 10, -4 }, { 2978, 10, -4 }, { 19903, 10, -4 }, { -3428, 10, -4 }, { 13748, 10, -4 }, { 5681, 10, -4 }, { -10373, 10, -4 }, { -7131, 10, -4 }, { 6771, 10, -4 }, { -4227, 10, -4 }, { -12371, 10, -4 }, { 2882, 10, -4 }, { -6125, 10, -4 }, { 9787, 10, -4 }, { -12834, 10, -4 }, { 10831, 10, -4 }, { -7272, 10, -4 }, { 1113, 10, -4 }, { -10002, 10, -4 }, { 9518, 10, -4 }, { 612, 10, -4 }, { -16164, 10, -4 }, { -12557, 10, -4 }, { -1297, 10, -4 }, { 10051, 10, -4 }, { 28871, 10, -4 }, { 23611, 10, -4 }, { -11542, 10, -4 }, { 5189, 10, -4 }, { 19801, 10, -4 }, { 14227, 10, -4 }, { 21345, 10, -4 }, { 7462, 10, -4 }, { -19877, 10, -4 }, { 18414, 10, -4 }, { -21496, 10, -4 }, { 17768, 10, -4 }, { -14169, 10, -4 }, { 3066, 10, -4 }, { -16561, 10, -4 }, { 15547, 10, -4 }, { -23, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value sval "035BCD5900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 628219, 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 { 50946, 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 { "10483366 6 18266437911641574863", "11014199 57 18120942964858174262", "11370993 70 18268989774348859280", "11552529 35 18201156641734945616", "11720765 8 17338407401502341615", "12156800 1 16481005802599308055", "12422481 6 18121815814144947225", "12553582 1 17905907115910143247", "12633257 1 18202013092431452304", "13004483 165 18334570291163407952", "14081887 123 18342449374877491368", "14114207 22 17680407971306338151", "14251757 5 18265921132270197678", "14363568 33 17333390999084588571", "14659021 117 18265878332731006834", "16728300 4 17751069224463727563", "19026451 147 17475787028037920730", "19930381 70 17258493349357957074", "20578428 11 15078430050962389341", "20764821 26 17691975860655408734", "20775530 9 17977385267468062774", "21344244 246 18049147875274057493", "22113638 7 18408325505547991487", "23559900 14 17328571234187737799", "23728640 28 18409733954210305187", "238918 7 18195811765067133454", "3027735 51 18266445525927532847", "3298306 158 17686901618365391044", "35225 105 18126257810486821194", "463206 1 17187845862003983310", "5080951 261 17751611331410222584", "5265222 85 18047779026104711772", "5309563 4 17042612478876115842", "602551 16 18410012092619795272", "6287921 2 16830074111283676483", "9795274 37 17471292232771435570" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 52487, 10, -2 }, { 753, 10, -2 }, { 566, 10, -2 }, { 151, 10, -2 }, { 1053, 10, -2 }, { 497, 10, -2 }, { -1, 10, -2 }, { -28, 10, -2 }, { -126, 10, -2 }, { -54, 10, -1 }, { 119, 10, -2 }, { -28, 10, -2 }, { -49, 10, -2 }, { -41, 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 { 1165828, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2781, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.01.18" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 109, 40, 49, 67, 87, 20, 54, 112, 110, 117, 58, 24, 115, 81, 111, 3, 35, 52, 23, 116, 75, 89, 98, 113, 11, 100, 71, 45, 66, 8, 70, 37, 83, 22, 44, 79, 59, 27, 48, 91, 21, 10, 12, 62, 72, 31, 46, 97, 95, 99, 15, 74, 69, 76, 64, 106, 73, 14, 102, 86, 2, 32, 56, 90, 101, 77, 26, 7, 19, 6, 94, 55, 39, 105, 84, 82, 42, 47, 5, 34, 13, 33, 43, 9, 36, 78, 80, 53, 85, 61, 96, 28, 107, 30, 17, 50, 88, 57, 108, 51, 38, 16, 114, 103, 63, 92, 65, 29, 18, 4, 60, 68, 25, 41, 93, 104 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "36", "1 -0.57", "10 0.3", "11 0.3", "12 0.27", "13 0.71", "14 -0.24", "15 -0.15", "16 0.23", "17 -0.15", "18 -0.15", "2 -0.82", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "3 -0.66", "38 0.27", "39 0.27", "4 0.03", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "5 -0.57", "6 0.03", "8 0.37", "9 0.37" } }, { 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 { 44, 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 { "10", "1 1 acceptor", "1 4 donor", "1 6 cation", "1 6 donor", "4 2 4 5 12 cation", "5 4 5 12 15 16 rings", "5 6 14 17 18 19 rings", "6 15 16 20 21 24 25 rings", "6 18 19 22 23 26 27 rings", "7 2 3 7 8 9 10 11 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 6 } } }