PC-Compounds ::= { { id { id cid 56928024 }, 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 }, element { br, s, o, o, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 2, 2, 3, 3, 4, 5, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15, 16, 17, 17, 18, 18, 20, 20, 21, 21, 22, 22, 23, 23, 24, 25, 25, 26, 26, 27, 27, 28, 28 }, aid2 { 29, 6, 7, 9, 22, 13, 14, 16, 19, 10, 11, 12, 15, 38, 13, 30, 31, 14, 32, 33, 15, 16, 34, 35, 36, 37, 19, 17, 18, 20, 19, 21, 23, 39, 24, 40, 25, 26, 24, 41, 42, 27, 43, 28, 44, 29, 45, 29, 46 }, order { single, double, double, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, double, single, single, single, single, double, single, double, 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, 43, 44, 45, 46 }, conformers { { x { { 73053, 10, -4 }, { 1214, 10, -3 }, { 10011, 10, -4 }, { -28452, 10, -4 }, { -15549, 10, -4 }, { 7308, 10, -4 }, { 11953, 10, -4 }, { -2433, 10, -4 }, { 4723, 10, -4 }, { 1359, 10, -4 }, { 5386, 10, -4 }, { -11287, 10, -4 }, { 1473, 10, -4 }, { 5316, 10, -4 }, { -8651, 10, -4 }, { -25426, 10, -4 }, { -35786, 10, -4 }, { -32527, 10, -4 }, { -18629, 10, -4 }, { -49048, 10, -4 }, { -42467, 10, -4 }, { 28846, 10, -4 }, { -58941, 10, -4 }, { -55655, 10, -4 }, { 33207, 10, -4 }, { 37661, 10, -4 }, { 46382, 10, -4 }, { 50836, 10, -4 }, { 55197, 10, -4 }, { -5415, 10, -4 }, { 1139, 10, -3 }, { 1434, 10, -4 }, { 15755, 10, -4 }, { -86, 10, -2 }, { 5323, 10, -4 }, { 1197, 10, -3 }, { -4725, 10, -4 }, { 107, 10, -2 }, { -51884, 10, -4 }, { -4014, 10, -3 }, { -69217, 10, -4 }, { -63371, 10, -4 }, { 26487, 10, -4 }, { 34454, 10, -4 }, { 49616, 10, -4 }, { 57575, 10, -4 } }, y { { 1586, 10, -4 }, { -19508, 10, -4 }, { 43536, 10, -4 }, { 23456, 10, -4 }, { -27259, 10, -4 }, { -17733, 10, -4 }, { -32639, 10, -4 }, { 18424, 10, -4 }, { -8289, 10, -4 }, { 25294, 10, -4 }, { 2225, 10, -3 }, { 8052, 10, -4 }, { 40339, 10, -4 }, { 37427, 10, -4 }, { -4801, 10, -4 }, { 1183, 10, -3 }, { 1287, 10, -4 }, { -11973, 10, -4 }, { -15685, 10, -4 }, { 4685, 10, -4 }, { -21831, 10, -4 }, { -13713, 10, -4 }, { -5156, 10, -4 }, { -1839, 10, -3 }, { -4273, 10, -4 }, { -18592, 10, -4 }, { 291, 10, -4 }, { -14028, 10, -4 }, { -4586, 10, -4 }, { 22898, 10, -4 }, { 21924, 10, -4 }, { 17737, 10, -4 }, { 18938, 10, -4 }, { 44182, 10, -4 }, { 45524, 10, -4 }, { 40489, 10, -4 }, { 41193, 10, -4 }, { -558, 10, -4 }, { 14928, 10, -4 }, { -32216, 10, -4 }, { -2494, 10, -4 }, { -26034, 10, -4 }, { -292, 10, -4 }, { -25895, 10, -4 }, { 7662, 10, -4 }, { -17919, 10, -4 } }, z { { 988, 10, -4 }, { 261, 10, -3 }, { -2838, 10, -4 }, { 3749, 10, -4 }, { -7269, 10, -4 }, { 16174, 10, -4 }, { -3554, 10, -4 }, { -1743, 10, -4 }, { -7605, 10, -4 }, { 10606, 10, -4 }, { -13502, 10, -4 }, { -1912, 10, -4 }, { 8176, 10, -4 }, { -14882, 10, -4 }, { -4619, 10, -4 }, { 1235, 10, -4 }, { 128, 10, -3 }, { -1579, 10, -4 }, { -4708, 10, -4 }, { 4241, 10, -4 }, { -1489, 10, -4 }, { 2158, 10, -4 }, { 4327, 10, -4 }, { 1467, 10, -4 }, { 11455, 10, -4 }, { -7488, 10, -4 }, { 11104, 10, -4 }, { -784, 10, -3 }, { 1456, 10, -4 }, { 18883, 10, -4 }, { 13484, 10, -4 }, { -22676, 10, -4 }, { -12169, 10, -4 }, { 618, 10, -3 }, { 17013, 10, -4 }, { -23015, 10, -4 }, { -17177, 10, -4 }, { -10631, 10, -4 }, { 6508, 10, -4 }, { -3687, 10, -4 }, { 6627, 10, -4 }, { 1539, 10, -4 }, { 19004, 10, -4 }, { -14862, 10, -4 }, { 18409, 10, -4 }, { -15429, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "0364A71800000001" }, { 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 { 806282, 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 { 6094, 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 { "10006869 2 18122332493978292471", "10290309 65 18264201426837988319", "10498660 4 18265328422319238990", "10670039 82 18264783073748497766", "1100329 8 18265895937554377203", "11049842 53 17397266508926015132", "11578080 2 13037812564151273779", "11963148 33 17327175958623398019", "12156800 1 16412986749040528848", "12236239 1 17967534545231726670", "12516196 113 18411420613405425063", "12553582 1 18337939134645358899", "12788726 201 18188487948120721032", "13140716 1 18194119857517137299", "13402501 40 18343861126380432298", "14020679 6 18041292002111374963", "14415361 192 17241303851675756364", "14787075 74 18186523210904517778", "14955137 171 18412269458131191699", "15849732 13 18202562891326712951", "15927050 60 17692253358286044748", "15961568 22 18410859846059930732", "17980427 23 17989211417664102269", "1813 80 18187075174300057664", "18336668 15 18187367644387739349", "18608769 82 18272366486759743442", "18681886 176 18342450487285161531", "19611394 137 18115882969170805562", "20642791 178 18262249897125430549", "20771845 171 17463130498656535471", "21033648 29 17703494529019306147", "21304253 13 18342739632551028513", "21796203 349 18047507596386704089", "23366157 5 18043531831471514277", "23557571 272 18269844133538476966", "23559900 14 18410847803045453065", "23845131 108 17403741042937917617", "25019877 29 17775003505710412214", "25147074 1 18129104597301315655", "283562 15 18262800658040507786", "3178227 256 18335718160703689483", "335352 9 18411697687095367693", "392239 28 18410860936401485794", "4197921 191 18187367611483507260", "469060 322 18261962834438667464", "5104073 3 18195543695632640739", "6287921 2 18055902432321105512", "6443956 14 18411135870101143953", "7399639 24 18201711813777277294" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 56729, 10, -2 }, { 1276, 10, -2 }, { 439, 10, -2 }, { 11, 10, -1 }, { 825, 10, -2 }, { 495, 10, -2 }, { 1, 10, -2 }, { -669, 10, -2 }, { 156, 10, -2 }, { -3, 10, -1 }, { -64, 10, -2 }, { 58, 10, -2 }, { 37, 10, -2 }, { -13, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 1215737, 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 { 3192, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 10, 5, 7, 6, 8, 12, 11, 9, 4, 3, 2 } } } } }, 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 { "38", "1 -0.11", "10 0.37", "11 0.37", "12 0.11", "13 0.28", "14 0.28", "15 0.21", "16 0.47", "17 0.09", "18 0.09", "19 0.47", "2 1.45", "20 -0.15", "21 -0.15", "22 -0.01", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "29 0.11", "3 -0.56", "38 0.42", "39 0.15", "4 -0.57", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "5 -0.57", "6 -0.65", "7 -0.65", "8 -0.84", "9 -0.75" } }, { 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 { 52, 10, -1 } }, { 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 { "12", "1 1 hydrophobe", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 8 cation", "1 9 donor", "6 12 15 16 17 18 19 rings", "6 17 18 20 21 23 24 rings", "6 22 25 26 27 28 29 rings", "6 3 8 10 11 13 14 rings" } } }, count { heavy-atom 29, 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 3 } } }