PC-Compounds ::= { { id { id cid 45101898 }, 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, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65 }, element { s, s, o, o, o, o, 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, 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, 3, 4, 5, 6, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 17, 20, 20, 20, 21, 21, 21, 22, 22, 22, 24, 24, 24, 25, 25, 25, 26, 26, 26, 27, 27, 27, 28, 28, 31, 31, 32, 32, 32 }, aid2 { 2, 28, 31, 18, 19, 23, 29, 30, 13, 18, 39, 14, 23, 40, 19, 24, 56, 20, 29, 59, 27, 30, 60, 15, 19, 34, 16, 18, 33, 17, 35, 36, 21, 22, 37, 25, 26, 38, 23, 28, 41, 42, 43, 44, 45, 46, 47, 30, 32, 48, 50, 51, 52, 53, 54, 55, 29, 31, 49, 57, 58, 61, 62, 63, 64, 65 }, order { single, single, single, double, double, double, 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, 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, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 13, above 8, top 19, bottom 15, below 34, parity counterclockwise, type tetrahedral }, tetrahedral { center 14, above 9, top 16, bottom 18, below 33, parity clockwise, type tetrahedral }, tetrahedral { center 20, above 11, top 23, bottom 28, below 41, parity clockwise, type tetrahedral }, tetrahedral { center 24, above 10, top 32, bottom 30, below 48, parity counterclockwise, type tetrahedral }, tetrahedral { center 27, above 12, top 29, bottom 31, below 49, 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, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65 }, conformers { { x { { 46426, 10, -4 }, { 45923, 10, -4 }, { -27635, 10, -4 }, { -5137, 10, -4 }, { 2365, 10, -4 }, { 29436, 10, -4 }, { 33941, 10, -4 }, { -18798, 10, -4 }, { -5084, 10, -4 }, { -354, 10, -4 }, { 19298, 10, -4 }, { 22397, 10, -4 }, { -20088, 10, -4 }, { -19229, 10, -4 }, { -33015, 10, -4 }, { -27899, 10, -4 }, { -45685, 10, -4 }, { -22173, 10, -4 }, { -7913, 10, -4 }, { 18863, 10, -4 }, { -42739, 10, -4 }, { -24478, 10, -4 }, { 4672, 10, -4 }, { 12331, 10, -4 }, { -46533, 10, -4 }, { -58124, 10, -4 }, { 31973, 10, -4 }, { 29294, 10, -4 }, { 26136, 10, -4 }, { 23872, 10, -4 }, { 45621, 10, -4 }, { 12334, 10, -4 }, { -21017, 10, -4 }, { -19533, 10, -4 }, { -3314, 10, -3 }, { -33258, 10, -4 }, { -26099, 10, -4 }, { -45787, 10, -4 }, { -14373, 10, -4 }, { -2077, 10, -4 }, { 20763, 10, -4 }, { -48922, 10, -4 }, { -45778, 10, -4 }, { -45187, 10, -4 }, { -14161, 10, -4 }, { -30994, 10, -4 }, { -25751, 10, -4 }, { 13682, 10, -4 }, { 33459, 10, -4 }, { -56096, 10, -4 }, { -38648, 10, -4 }, { -4569, 10, -3 }, { -57888, 10, -4 }, { -67232, 10, -4 }, { -58843, 10, -4 }, { -3265, 10, -4 }, { 29848, 10, -4 }, { 26252, 10, -4 }, { 16708, 10, -4 }, { 13325, 10, -4 }, { 5002, 10, -3 }, { 52582, 10, -4 }, { 11389, 10, -4 }, { 3962, 10, -4 }, { 2162, 10, -3 } }, y { { -22498, 10, -4 }, { -1983, 10, -4 }, { -6706, 10, -4 }, { 15841, 10, -4 }, { -34876, 10, -4 }, { -14886, 10, -4 }, { 34997, 10, -4 }, { 1035, 10, -4 }, { -23411, 10, -4 }, { 29555, 10, -4 }, { -11859, 10, -4 }, { 14973, 10, -4 }, { 15487, 10, -4 }, { -22953, 10, -4 }, { 2012, 10, -3 }, { -26961, 10, -4 }, { 14963, 10, -4 }, { -8718, 10, -4 }, { 20228, 10, -4 }, { -25717, 10, -4 }, { -25983, 10, -4 }, { -41108, 10, -4 }, { -28256, 10, -4 }, { 34964, 10, -4 }, { 19566, 10, -4 }, { 19595, 10, -4 }, { 6307, 10, -4 }, { -28085, 10, -4 }, { -7643, 10, -4 }, { 28654, 10, -4 }, { 5216, 10, -4 }, { 50145, 10, -4 }, { -29656, 10, -4 }, { 19555, 10, -4 }, { 31108, 10, -4 }, { 17185, 10, -4 }, { -20221, 10, -4 }, { 4088, 10, -4 }, { -1997, 10, -4 }, { -18647, 10, -4 }, { -3228, 10, -3 }, { -29141, 10, -4 }, { -15869, 10, -4 }, { -32479, 10, -4 }, { -41778, 10, -4 }, { -44115, 10, -4 }, { -48394, 10, -4 }, { 3211, 10, -3 }, { 10574, 10, -4 }, { 16603, 10, -4 }, { 15058, 10, -4 }, { 30457, 10, -4 }, { 1604, 10, -3 }, { 15674, 10, -4 }, { 30523, 10, -4 }, { 32291, 10, -4 }, { -38835, 10, -4 }, { -23337, 10, -4 }, { -5061, 10, -4 }, { 11066, 10, -4 }, { 15195, 10, -4 }, { -58, 10, -3 }, { 53365, 10, -4 }, { 54459, 10, -4 }, { 54383, 10, -4 } }, z { { -9059, 10, -4 }, { -12077, 10, -4 }, { -17171, 10, -4 }, { -17692, 10, -4 }, { -16975, 10, -4 }, { 23042, 10, -4 }, { 664, 10, -3 }, { 293, 10, -3 }, { 1749, 10, -4 }, { 449, 10, -4 }, { 2362, 10, -4 }, { 5212, 10, -4 }, { 1293, 10, -4 }, { -1632, 10, -4 }, { -5259, 10, -4 }, { 10202, 10, -4 }, { 1789, 10, -4 }, { -6338, 10, -4 }, { -6547, 10, -4 }, { -1786, 10, -4 }, { 6642, 10, -4 }, { 14896, 10, -4 }, { -6873, 10, -4 }, { -4344, 10, -4 }, { 16348, 10, -4 }, { -5832, 10, -4 }, { 11978, 10, -4 }, { -12811, 10, -4 }, { 13665, 10, -4 }, { 3543, 10, -4 }, { 4894, 10, -4 }, { -3241, 10, -4 }, { -10132, 10, -4 }, { 11449, 10, -4 }, { -5367, 10, -4 }, { -15825, 10, -4 }, { 1868, 10, -3 }, { 1649, 10, -4 }, { 11549, 10, -4 }, { 10204, 10, -4 }, { 6781, 10, -4 }, { 15118, 10, -4 }, { 4083, 10, -4 }, { -1836, 10, -4 }, { 18496, 10, -4 }, { 23173, 10, -4 }, { 6815, 10, -4 }, { -14843, 10, -4 }, { 21971, 10, -4 }, { 20799, 10, -4 }, { 22447, 10, -4 }, { 17132, 10, -4 }, { -16188, 10, -4 }, { -1181, 10, -4 }, { -6006, 10, -4 }, { 9787, 10, -4 }, { -14888, 10, -4 }, { -22219, 10, -4 }, { -4707, 10, -4 }, { 2945, 10, -4 }, { 3945, 10, -4 }, { 11072, 10, -4 }, { 7193, 10, -4 }, { -8832, 10, -4 }, { -7208, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.01.29" }, value sval "02B0334A00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 861786, 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 { 60921, 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 { "10316853 100 18336271154685041067", "10675989 125 17689123757183501028", "1100329 8 18337679615926431341", "11513181 2 18057889232542222062", "12107698 1 18118676849775839794", "12156800 1 16237095808218341158", "12553582 1 18266447729298860140", "12633257 1 18263065665669474578", "12788726 201 17903925448249006838", "12978246 48 17905036302869951464", "13122387 1 18267572538357511876", "13140716 1 18409722980358166008", "13402501 40 18269274556550634142", "1361 2 18341886347503979669", "13642711 20 17613126613467697781", "13726171 33 18264788691123206224", "14020679 6 18187378605766511331", "14114211 80 18129400240567917038", "19930381 70 17978787913798150089", "20764821 26 18339923719079932398", "21033648 29 17917698124425707378", "23559900 14 18342738481420294973", "42626532 9 18043274472758153922", "463206 1 18408890607412241108", "5081480 168 17773066135798595278", "6287921 2 18055644055805463598" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 61199, 10, -2 }, { 974, 10, -2 }, { 622, 10, -2 }, { 152, 10, -2 }, { 387, 10, -2 }, { 189, 10, -2 }, { -18, 10, -2 }, { 81, 10, -2 }, { -45, 10, -2 }, { 4, 10, -2 }, { -8, 10, -2 }, { -34, 10, -2 }, { -67, 10, -2 }, { 162, 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 { 1209335, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3643, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.01.29" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 21, 8, 16, 14, 9, 15, 13, 2, 20, 6, 11, 17, 10, 19, 4, 7, 18, 5, 12, 3 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "29", "1 -0.23", "10 -0.73", "11 -0.73", "12 -0.73", "13 0.36", "14 0.36", "18 0.57", "19 0.57", "2 -0.23", "20 0.36", "23 0.57", "24 0.36", "27 0.36", "28 0.23", "29 0.57", "3 -0.57", "30 0.57", "31 0.23", "39 0.37", "4 -0.57", "40 0.37", "5 -0.57", "56 0.37", "59 0.37", "6 -0.57", "60 0.37", "7 -0.57", "8 -0.73", "9 -0.73" } }, { 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 { 54, 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 { "12", "1 10 donor", "1 11 donor", "1 12 donor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 8 donor", "1 9 donor", "3 16 21 22 hydrophobe", "3 17 25 26 hydrophobe" } } }, count { heavy-atom 32, atom-chiral 5, atom-chiral-def 5, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 108 } } }