PC-Compounds ::= { { id { id cid 63563470 }, 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 }, element { o, o, n, 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, 3, 3, 3, 4, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 10, 10, 10, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 17, 18, 18, 19 }, aid2 { 11, 14, 40, 11, 12, 31, 5, 6, 20, 21, 7, 22, 23, 8, 24, 25, 9, 10, 9, 26, 27, 28, 11, 29, 30, 13, 15, 14, 16, 17, 32, 18, 33, 19, 34, 35, 36, 37, 19, 38, 39 }, order { double, 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, double, single, double, single, single, single, single, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 14, above 2, top 13, bottom 17, below 32, 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, 37, 38, 39, 40 }, conformers { { x { { -9113, 10, -4 }, { 36117, 10, -4 }, { 5103, 10, -4 }, { -39946, 10, -4 }, { -27001, 10, -4 }, { -50158, 10, -4 }, { -29274, 10, -4 }, { -53432, 10, -4 }, { -41318, 10, -4 }, { -17319, 10, -4 }, { -6755, 10, -4 }, { 17051, 10, -4 }, { 28207, 10, -4 }, { 27936, 10, -4 }, { 17573, 10, -4 }, { 39888, 10, -4 }, { 32778, 10, -4 }, { 29253, 10, -4 }, { 4041, 10, -3 }, { -37738, 10, -4 }, { -44201, 10, -4 }, { -21142, 10, -4 }, { -2109, 10, -3 }, { -46163, 10, -4 }, { -59331, 10, -4 }, { -60365, 10, -4 }, { -58573, 10, -4 }, { -42624, 10, -4 }, { -19705, 10, -4 }, { -13694, 10, -4 }, { 5292, 10, -4 }, { 17968, 10, -4 }, { 942, 10, -3 }, { 48778, 10, -4 }, { 43191, 10, -4 }, { 32469, 10, -4 }, { 26633, 10, -4 }, { 29678, 10, -4 }, { 49514, 10, -4 }, { 35666, 10, -4 } }, y { { 16886, 10, -4 }, { -23992, 10, -4 }, { -1497, 10, -4 }, { -8229, 10, -4 }, { -6615, 10, -4 }, { 2426, 10, -4 }, { -3699, 10, -4 }, { 182, 10, -3 }, { -48, 10, -4 }, { -5086, 10, -4 }, { 4829, 10, -4 }, { 4546, 10, -4 }, { -3188, 10, -4 }, { -18071, 10, -4 }, { 18422, 10, -4 }, { 2952, 10, -4 }, { -2285, 10, -3 }, { 24565, 10, -4 }, { 16829, 10, -4 }, { -7685, 10, -4 }, { -18172, 10, -4 }, { 1555, 10, -4 }, { -15785, 10, -4 }, { 12341, 10, -4 }, { 1131, 10, -4 }, { -6451, 10, -4 }, { 11057, 10, -4 }, { 1782, 10, -4 }, { -2859, 10, -4 }, { -15416, 10, -4 }, { -11574, 10, -4 }, { -22088, 10, -4 }, { 25138, 10, -4 }, { -2804, 10, -4 }, { -19906, 10, -4 }, { -33784, 10, -4 }, { -18762, 10, -4 }, { 3537, 10, -3 }, { 21616, 10, -4 }, { -33643, 10, -4 } }, z { { 9507, 10, -4 }, { -1048, 10, -3 }, { 6147, 10, -4 }, { -17453, 10, -4 }, { -9438, 10, -4 }, { -13651, 10, -4 }, { 5189, 10, -4 }, { 127, 10, -3 }, { 9919, 10, -4 }, { 14142, 10, -4 }, { 9686, 10, -4 }, { 1541, 10, -4 }, { -1658, 10, -4 }, { -338, 10, -4 }, { 221, 10, -4 }, { -6178, 10, -4 }, { 13373, 10, -4 }, { -43, 10, -2 }, { -75, 10, -2 }, { -28173, 10, -4 }, { -15583, 10, -4 }, { -13826, 10, -4 }, { -10552, 10, -4 }, { -16142, 10, -4 }, { -19504, 10, -4 }, { 3211, 10, -4 }, { 4162, 10, -4 }, { 20552, 10, -4 }, { 24609, 10, -4 }, { 13848, 10, -4 }, { 7224, 10, -4 }, { -2339, 10, -4 }, { 2473, 10, -4 }, { -8609, 10, -4 }, { 15119, 10, -4 }, { 13942, 10, -4 }, { 21456, 10, -4 }, { -5326, 10, -4 }, { -10988, 10, -4 }, { -9366, 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 "03C9E6CE00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 367431, 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 { 30447, 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 { "11471102 20 18336552698196936952", "12236239 1 17918280856565405001", "12553582 1 17489874864444467971", "12730499 353 18041570233548967475", "12788726 201 17703241628386117313", "14251757 17 17530956973855128573", "14576447 43 18059854021007699548", "14849402 71 7997673283035347670", "15183329 4 17989484105359414389", "15342816 4 17131826616351536125", "15375358 24 17822291335445084424", "15537594 2 17917438669782940783", "16752209 62 16774081778134267455", "17349148 13 16845854585896934381", "17818456 19 17485940635498986401", "1798214 20 17989202663992966007", "18186145 218 17748826315353124601", "18222031 100 16128653063772671673", "18915474 69 17846781840214662924", "192875 21 18339355267194244778", "200 152 18272938236373251432", "20028762 73 16901311469632563624", "20281475 54 17918274246958870187", "20369508 70 17968371256685243722", "20511986 3 17845922005079373485", "20626108 58 17131538548884817317", "20645477 56 17168146784199631265", "20645477 70 18409175410830305202", "21054139 6 17987228027188226590", "21120745 212 15945938162657106978", "221357 26 18261385629652294981", "22289505 5 18186798071774218956", "23402655 69 18411423937757675860", "23557571 272 17096093609709463681", "23559900 14 18260268568592462064", "23596394 208 18186241714647876508", "23598291 2 18199485267643013056", "25147074 1 18269569251568739280", "2838139 119 15649332081198633790", "2871803 45 18408895031529132332", "3004659 81 18201717332082005551", "3060560 45 18338244864104120220", "339767 52 17489298698417793063", "4072396 5 18260818333476637832", "495365 180 18336823212390793336", "5161694 15 17676489440845370827", "5281201 14 17967251988065253805", "543358 83 18336551516722065704", "573450 72 17132117918624759907", "59682541 52 18267845277792502477", "602551 16 15410895188500601532", "603831 33 18202571695561224624", "633830 44 18187077339606743873", "7164475 11 18200032832981732680", "7471813 234 18271522005657413648", "81539 233 18115314500626688172", "8272917 22 18411707577487366782", "960060 61 18272086115035577533" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 37429, 10, -2 }, { 1102, 10, -2 }, { 221, 10, -2 }, { 14, 10, -1 }, { 883, 10, -2 }, { 22, 10, -2 }, { -17, 10, -2 }, { 31, 10, -2 }, { -33, 10, -1 }, { -404, 10, -2 }, { -1, 10, -2 }, { 116, 10, -2 }, { 34, 10, -2 }, { -49, 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 { 777227, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2116, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 17, 38, 2, 30, 33, 44, 45, 36, 32, 43, 25, 46, 14, 21, 9, 24, 28, 23, 31, 4, 34, 8, 27, 10, 7, 13, 20, 29, 35, 42, 26, 15, 5, 40, 12, 37, 41, 16, 11, 18, 47, 3, 22, 6, 19, 39 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "23", "1 -0.57", "10 0.2", "11 0.57", "12 0.12", "13 -0.14", "14 0.42", "15 -0.15", "16 -0.15", "18 -0.15", "19 -0.15", "2 -0.68", "28 0.15", "3 -0.55", "31 0.37", "33 0.15", "34 0.15", "38 0.15", "39 0.15", "40 0.4", "5 0.14", "7 -0.28", "8 0.14", "9 -0.29" } }, { 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 { 58, 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 { "6", "1 1 acceptor", "1 2 acceptor", "1 2 donor", "1 3 donor", "6 12 13 15 16 18 19 rings", "6 4 5 6 7 8 9 rings" } } }, count { heavy-atom 19, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }