PC-Compounds ::= { { id { id cid 52269652 }, 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, n, n, c, c, c, 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, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 12, 12, 12, 13, 13, 14, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29 }, aid2 { 14, 23, 11, 15, 6, 11, 34, 8, 15, 42, 7, 12, 30, 9, 31, 32, 10, 11, 33, 14, 35, 36, 13, 37, 38, 39, 40, 41, 16, 17, 18, 19, 20, 43, 21, 44, 22, 45, 25, 26, 24, 46, 24, 47, 23, 48, 49, 50, 27, 51, 28, 52, 29, 53, 29, 54, 55 }, order { single, single, double, 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, double, single, double, single, single, single, double, single, single, single, double, single, double, single, single, single, double, single, single, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 6, above 4, top 7, bottom 12, below 30, parity clockwise, type tetrahedral }, tetrahedral { center 8, above 5, top 10, bottom 11, below 33, 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, 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 { { -33431, 10, -4 }, { -12274, 10, -4 }, { 1022, 10, -4 }, { -11744, 10, -4 }, { 9255, 10, -4 }, { -25223, 10, -4 }, { -33476, 10, -4 }, { 7838, 10, -4 }, { -34619, 10, -4 }, { 18054, 10, -4 }, { -635, 10, -3 }, { -24835, 10, -4 }, { 31711, 10, -4 }, { -40778, 10, -4 }, { 567, 10, -3 }, { 34983, 10, -4 }, { 41061, 10, -4 }, { -52698, 10, -4 }, { 7997, 10, -4 }, { 47606, 10, -4 }, { 53684, 10, -4 }, { -52675, 10, -4 }, { -40741, 10, -4 }, { 56957, 10, -4 }, { 10198, 10, -4 }, { 7966, 10, -4 }, { 12367, 10, -4 }, { 10135, 10, -4 }, { 12336, 10, -4 }, { -30041, 10, -4 }, { -29009, 10, -4 }, { -43554, 10, -4 }, { 9043, 10, -4 }, { -6025, 10, -4 }, { -2473, 10, -3 }, { -40799, 10, -4 }, { 14607, 10, -4 }, { 18858, 10, -4 }, { -3494, 10, -3 }, { -19164, 10, -4 }, { -2001, 10, -3 }, { 13234, 10, -4 }, { 27774, 10, -4 }, { 38639, 10, -4 }, { -6045, 10, -3 }, { 50153, 10, -4 }, { 60964, 10, -4 }, { -60387, 10, -4 }, { -36189, 10, -4 }, { 66785, 10, -4 }, { 103, 10, -2 }, { 5955, 10, -4 }, { 14086, 10, -4 }, { 10033, 10, -4 }, { 14009, 10, -4 } }, y { { 7846, 10, -4 }, { -7728, 10, -4 }, { 9717, 10, -4 }, { -23807, 10, -4 }, { 4196, 10, -4 }, { -28748, 10, -4 }, { -26984, 10, -4 }, { -10084, 10, -4 }, { -12467, 10, -4 }, { -17728, 10, -4 }, { -13628, 10, -4 }, { -43419, 10, -4 }, { -18293, 10, -4 }, { -3094, 10, -4 }, { 13026, 10, -4 }, { -28825, 10, -4 }, { -8282, 10, -4 }, { -3176, 10, -4 }, { 27425, 10, -4 }, { -29347, 10, -4 }, { -8802, 10, -4 }, { 8462, 10, -4 }, { 14825, 10, -4 }, { -19336, 10, -4 }, { 36329, 10, -4 }, { 32042, 10, -4 }, { 49851, 10, -4 }, { 45563, 10, -4 }, { 54467, 10, -4 }, { -23205, 10, -4 }, { -3293, 10, -3 }, { -31015, 10, -4 }, { -12633, 10, -4 }, { -28132, 10, -4 }, { -8731, 10, -4 }, { -12262, 10, -4 }, { -28026, 10, -4 }, { -13345, 10, -4 }, { -47294, 10, -4 }, { -44658, 10, -4 }, { -49609, 10, -4 }, { 7629, 10, -4 }, { -3667, 10, -3 }, { -25, 10, -4 }, { -10671, 10, -4 }, { -37544, 10, -4 }, { -1006, 10, -4 }, { 11795, 10, -4 }, { 23909, 10, -4 }, { -1974, 10, -3 }, { 32919, 10, -4 }, { 25536, 10, -4 }, { 56784, 10, -4 }, { 49178, 10, -4 }, { 64998, 10, -4 } }, z { { -2997, 10, -4 }, { 16429, 10, -4 }, { -16534, 10, -4 }, { -322, 10, -4 }, { 4433, 10, -4 }, { 1343, 10, -4 }, { -1151, 10, -3 }, { 3108, 10, -4 }, { -16397, 10, -4 }, { 11605, 10, -4 }, { 742, 10, -3 }, { 5521, 10, -4 }, { 5205, 10, -4 }, { -6318, 10, -4 }, { -5658, 10, -4 }, { -3335, 10, -4 }, { 7832, 10, -4 }, { 546, 10, -4 }, { -2837, 10, -4 }, { -9247, 10, -4 }, { 192, 10, -3 }, { 86, 10, -2 }, { 6085, 10, -4 }, { -662, 10, -3 }, { -13346, 10, -4 }, { 10324, 10, -4 }, { -10694, 10, -4 }, { 12978, 10, -4 }, { 2468, 10, -4 }, { 9475, 10, -4 }, { -19586, 10, -4 }, { -9863, 10, -4 }, { -75, 10, -2 }, { -7519, 10, -4 }, { -19314, 10, -4 }, { -25457, 10, -4 }, { 13271, 10, -4 }, { 21645, 10, -4 }, { 7182, 10, -4 }, { 14814, 10, -4 }, { -2126, 10, -4 }, { 13106, 10, -4 }, { -5479, 10, -4 }, { 14469, 10, -4 }, { -149, 10, -4 }, { -15902, 10, -4 }, { 3964, 10, -4 }, { 15391, 10, -4 }, { 9753, 10, -4 }, { -11224, 10, -4 }, { -23665, 10, -4 }, { 18781, 10, -4 }, { -18875, 10, -4 }, { 23219, 10, -4 }, { 4533, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.04.04" }, value sval "031D925400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 576389, 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 { 40597, 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 { "10940486 97 18130782399419388182", "1100329 8 18410013251728280401", "11049842 53 17610633285936727676", "11582403 64 15906844421204666064", "12058002 1 17558581069663243619", "12166972 35 18272931631320082051", "12788726 201 18118398445832471482", "13590594 115 18409731716717434329", "13692114 37 17112388040973047185", "14114211 68 17829345918683328173", "14955137 171 18337685122159063499", "15439362 3 18337949099492569545", "15775530 1 17682691962242630018", "20600515 1 18270691878377751148", "21796203 349 17976863893045948449", "23559900 14 18268981167070737979", "23566358 27 18264773340835730599", "283562 15 17975416815305011464", "3178227 256 18336845095829149123", "3493558 16 18060132176170253416", "463206 1 18335426776704267278", "508180 173 18047160026976219061", "57527585 103 16735515454550423907", "6443956 14 18338233877419534112", "9981440 41 17544468013213191433" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 56924, 10, -2 }, { 1033, 10, -2 }, { 727, 10, -2 }, { 134, 10, -2 }, { 1, 10, -1 }, { 995, 10, -2 }, { -15, 10, -2 }, { -926, 10, -2 }, { -78, 10, -2 }, { 368, 10, -2 }, { -27, 10, -2 }, { -2, 10, -1 }, { 34, 10, -2 }, { -22, 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 { 1203412, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 318, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.04.04" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 94, 33, 47, 82, 36, 14, 53, 63, 124, 76, 37, 102, 99, 95, 90, 142, 81, 46, 70, 17, 121, 134, 137, 38, 85, 56, 91, 45, 74, 126, 78, 103, 31, 96, 104, 110, 43, 71, 101, 141, 86, 19, 49, 106, 27, 129, 79, 130, 72, 7, 42, 66, 135, 116, 84, 125, 115, 57, 3, 69, 140, 28, 24, 34, 111, 131, 40, 21, 105, 20, 123, 51, 13, 98, 127, 35, 10, 93, 2, 97, 16, 109, 61, 80, 58, 39, 75, 18, 65, 22, 108, 83, 4, 73, 67, 119, 133, 117, 50, 112, 88, 30, 132, 11, 32, 26, 25, 118, 64, 89, 6, 77, 62, 29, 44, 9, 60, 41, 139, 138, 128, 8, 55, 114, 100, 87, 48, 113, 23, 54, 107, 120, 122, 136, 92, 52, 5, 68, 59, 12, 15 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "42", "1 -0.28", "10 0.14", "11 0.57", "13 -0.14", "14 -0.04", "15 0.54", "16 -0.15", "17 -0.15", "18 -0.15", "19 0.09", "2 -0.57", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.01", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.57", "34 0.37", "4 -0.73", "42 0.37", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.73", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "55 0.15", "6 0.3", "8 0.36", "9 0.18" } }, { 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 { 11, 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 { "8", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 donor", "1 5 donor", "5 1 14 18 22 23 rings", "6 13 16 17 20 21 24 rings", "6 19 25 26 27 28 29 rings" } } }, count { heavy-atom 29, atom-chiral 2, atom-chiral-def 2, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 4 } } }