PC-Compounds ::= { { id { id cid 65270292 }, 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 }, element { s, n, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 2, 3, 3, 4, 5, 5, 5, 6, 6, 6, 6, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20 }, aid2 { 4, 13, 11, 12, 13, 7, 13, 7, 15, 38, 39, 7, 8, 9, 10, 21, 22, 23, 24, 25, 26, 27, 28, 29, 14, 30, 31, 15, 32, 33, 16, 17, 34, 35, 18, 36, 19, 37, 20, 40, 20, 41, 42 }, order { single, single, single, single, 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, double, single, single, single, single, single, double, single, double, single, single, 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 }, conformers { { x { { -13326, 10, -4 }, { 7803, 10, -4 }, { -12655, 10, -4 }, { -27525, 10, -4 }, { 20918, 10, -4 }, { -36129, 10, -4 }, { -25072, 10, -4 }, { -49446, 10, -4 }, { -39169, 10, -4 }, { -31472, 10, -4 }, { 15119, 10, -4 }, { 15474, 10, -4 }, { -511, 10, -3 }, { 21725, 10, -4 }, { 13476, 10, -4 }, { 3471, 10, -3 }, { 14868, 10, -4 }, { 40838, 10, -4 }, { 20995, 10, -4 }, { 3398, 10, -3 }, { -53506, 10, -4 }, { -48102, 10, -4 }, { -5703, 10, -3 }, { -30269, 10, -4 }, { -42524, 10, -4 }, { -46995, 10, -4 }, { -29222, 10, -4 }, { -22374, 10, -4 }, { -39142, 10, -4 }, { 22647, 10, -4 }, { 8336, 10, -4 }, { 26153, 10, -4 }, { 12941, 10, -4 }, { 2888, 10, -4 }, { 16944, 10, -4 }, { 40232, 10, -4 }, { 4783, 10, -4 }, { 19131, 10, -4 }, { 17519, 10, -4 }, { 50956, 10, -4 }, { 15661, 10, -4 }, { 38753, 10, -4 } }, y { { 19308, 10, -4 }, { 11891, 10, -4 }, { -22, 10, -3 }, { 1054, 10, -3 }, { 46792, 10, -4 }, { -9189, 10, -4 }, { 883, 10, -4 }, { -6757, 10, -4 }, { -8427, 10, -4 }, { -23481, 10, -4 }, { 3567, 10, -4 }, { 23097, 10, -4 }, { 9451, 10, -4 }, { -8058, 10, -4 }, { 35609, 10, -4 }, { -6784, 10, -4 }, { -20117, 10, -4 }, { -17571, 10, -4 }, { -30904, 10, -4 }, { -29631, 10, -4 }, { 3178, 10, -4 }, { -7407, 10, -4 }, { -14145, 10, -4 }, { -10717, 10, -4 }, { 1615, 10, -4 }, { -15542, 10, -4 }, { -24366, 10, -4 }, { -26183, 10, -4 }, { -30911, 10, -4 }, { 9555, 10, -4 }, { -2, 10, -3 }, { 20606, 10, -4 }, { 24826, 10, -4 }, { 38324, 10, -4 }, { 33865, 10, -4 }, { 2503, 10, -4 }, { -21302, 10, -4 }, { 55178, 10, -4 }, { 48776, 10, -4 }, { -16588, 10, -4 }, { -403, 10, -2 }, { -38033, 10, -4 } }, z { { 12128, 10, -4 }, { -2616, 10, -4 }, { -4004, 10, -4 }, { 10878, 10, -4 }, { 41, 10, -3 }, { -1546, 10, -4 }, { 2024, 10, -4 }, { 5912, 10, -4 }, { -16665, 10, -4 }, { 1982, 10, -4 }, { -12389, 10, -4 }, { 3208, 10, -4 }, { 733, 10, -4 }, { -5512, 10, -4 }, { -5247, 10, -4 }, { -578, 10, -4 }, { -4069, 10, -4 }, { 5801, 10, -4 }, { 2308, 10, -4 }, { 7243, 10, -4 }, { 3673, 10, -4 }, { 16773, 10, -4 }, { 3072, 10, -4 }, { -22644, 10, -4 }, { -1951, 10, -3 }, { -19536, 10, -4 }, { 12676, 10, -4 }, { -3505, 10, -4 }, { -482, 10, -4 }, { -17682, 10, -4 }, { -20244, 10, -4 }, { 3354, 10, -4 }, { 13734, 10, -4 }, { -5886, 10, -4 }, { -15492, 10, -4 }, { -1704, 10, -4 }, { -7926, 10, -4 }, { -5101, 10, -4 }, { 9811, 10, -4 }, { 9622, 10, -4 }, { 3416, 10, -4 }, { 12201, 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 "03E3F21400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "2.1.0", software "Szybki TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 422419, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 3576, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10090160 65 18052533562916746397", "1100329 8 18123748918784829512", "11056379 131 17834684795050147998", "11265709 11 18339644429919360490", "11578080 2 18040988510557922108", "12553582 1 18339092475119452159", "13004483 165 18122048806808347539", "13083527 12 18342162401757416836", "13140716 1 18122348140274970626", "138480 1 18410012147858394576", "13931106 250 17614276672085668052", "13955234 65 18265901439486436281", "14178342 30 17914344480494724291", "14787075 74 17192640810832037773", "15375462 189 18412830174553952063", "15415430 10 18337669703105326746", "15927050 60 17764312039330337790", "19591789 44 17402616745058202426", "20291156 8 18338520711903838290", "20600515 1 17913497830666642136", "20645477 70 18190450739917393187", "20671657 53 18409446960232189431", "21250096 35 18336260124602857159", "21421861 104 18270418160323181657", "21452121 199 18271796943382630953", "21650355 55 18122622747762277952", "2255824 54 18339932626678372524", "23366157 5 18335429022656262461", "23419403 2 17770460262907255073", "23559900 14 18410567426984511593", "25147074 1 18060146470412192353", "257057 1 18265332815870679980", "3091708 16 9285533468171576688", "314173 41 18411429392334519423", "6443956 14 18335700503238306980", "6992083 37 18053962648933665505", "7097593 13 18340220591445625977", "7364860 26 18338800129628020480", "81228 2 17840599093174447733", "90316 7 18051702040025855368", "9981440 41 17905042912835163457" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 39552, 10, -2 }, { 791, 10, -2 }, { 455, 10, -2 }, { 109, 10, -2 }, { 491, 10, -2 }, { 452, 10, -2 }, { 15, 10, -2 }, { -624, 10, -2 }, { -61, 10, -2 }, { -45, 10, -1 }, { -4, 10, -1 }, { 56, 10, -2 }, { 2, 10, -2 }, { -11, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 803064, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 2338, 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, 45, 21, 36, 27, 58, 53, 26, 79, 67, 59, 40, 35, 4, 42, 75, 19, 77, 52, 41, 56, 71, 37, 32, 44, 68, 12, 65, 13, 38, 8, 25, 49, 74, 51, 69, 48, 14, 83, 80, 54, 23, 29, 31, 28, 76, 47, 30, 73, 62, 7, 60, 72, 63, 15, 22, 66, 78, 81, 3, 34, 50, 43, 64, 9, 5, 2, 55, 61, 11, 33, 70, 39, 82, 17, 16, 6, 20, 18, 57, 24, 10, 46 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "24", "1 0.18", "11 0.51", "12 0.37", "13 0.46", "14 -0.14", "15 0.27", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.82", "20 -0.15", "3 -0.57", "36 0.15", "37 0.15", "38 0.36", "39 0.36", "4 -0.51", "40 0.15", "41 0.15", "42 0.15", "5 -0.99", "6 0.18", "7 0.34" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "2.3.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 6, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "7", "1 5 cation", "1 5 donor", "3 2 3 13 cation", "3 3 4 7 cation", "4 6 8 9 10 hydrophobe", "5 1 3 4 7 13 rings", "6 14 16 17 18 19 20 rings" } } }, count { heavy-atom 20, 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 1 } } }