PC-Compounds ::= { { id { id cid 53377405 }, 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 }, element { s, s, f, o, o, o, o, n, n, 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, 1, 2, 3, 4, 4, 5, 5, 6, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26 }, aid2 { 13, 18, 20, 27, 10, 14, 19, 39, 19, 21, 18, 20, 38, 20, 21, 40, 11, 15, 16, 12, 28, 29, 13, 17, 14, 30, 31, 32, 33, 34, 35, 36, 37, 18, 19, 22, 23, 24, 25, 41, 26, 42, 27, 43, 27, 44 }, order { single, single, double, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, double, 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 }, conformers { { x { { -20961, 10, -4 }, { 7097, 10, -4 }, { 8554, 10, -3 }, { -60001, 10, -4 }, { -26628, 10, -4 }, { -6988, 10, -4 }, { 23234, 10, -4 }, { 683, 10, -4 }, { 23713, 10, -4 }, { -60077, 10, -4 }, { -47782, 10, -4 }, { -35411, 10, -4 }, { -36226, 10, -4 }, { -48946, 10, -4 }, { -60713, 10, -4 }, { -72885, 10, -4 }, { -21891, 10, -4 }, { -12995, 10, -4 }, { -17621, 10, -4 }, { 10178, 10, -4 }, { 29424, 10, -4 }, { 44266, 10, -4 }, { 50892, 10, -4 }, { 51585, 10, -4 }, { 64834, 10, -4 }, { 65528, 10, -4 }, { 72152, 10, -4 }, { -49337, 10, -4 }, { -46653, 10, -4 }, { -50394, 10, -4 }, { -49113, 10, -4 }, { -62166, 10, -4 }, { -51583, 10, -4 }, { -68957, 10, -4 }, { -73143, 10, -4 }, { -73754, 10, -4 }, { -81762, 10, -4 }, { 4762, 10, -4 }, { -23548, 10, -4 }, { 3002, 10, -3 }, { 45376, 10, -4 }, { 46894, 10, -4 }, { 69998, 10, -4 }, { 71235, 10, -4 } }, y { { -19024, 10, -4 }, { -30366, 10, -4 }, { 2157, 10, -4 }, { -11318, 10, -4 }, { 25378, 10, -4 }, { 24474, 10, -4 }, { 11169, 10, -4 }, { -4836, 10, -4 }, { -11045, 10, -4 }, { 2771, 10, -4 }, { 9679, 10, -4 }, { 1563, 10, -4 }, { -11705, 10, -4 }, { -18947, 10, -4 }, { 5057, 10, -4 }, { 8422, 10, -4 }, { 5763, 10, -4 }, { -4461, 10, -4 }, { 18984, 10, -4 }, { -14838, 10, -4 }, { 1148, 10, -4 }, { 141, 10, -3 }, { 10118, 10, -4 }, { -7043, 10, -4 }, { 10369, 10, -4 }, { -6792, 10, -4 }, { 1914, 10, -4 }, { 10532, 10, -4 }, { 198, 10, -2 }, { -20623, 10, -4 }, { -28674, 10, -4 }, { 15653, 10, -4 }, { 1783, 10, -4 }, { -653, 10, -4 }, { 6468, 10, -4 }, { 1922, 10, -3 }, { 3559, 10, -4 }, { 4473, 10, -4 }, { 34354, 10, -4 }, { -18689, 10, -4 }, { 16753, 10, -4 }, { -13695, 10, -4 }, { 17139, 10, -4 }, { -13307, 10, -4 } }, z { { -4087, 10, -4 }, { 9587, 10, -4 }, { -2312, 10, -4 }, { -73, 10, -4 }, { 14609, 10, -4 }, { 3202, 10, -4 }, { -4504, 10, -4 }, { 52, 10, -3 }, { 2945, 10, -4 }, { -3269, 10, -4 }, { 3177, 10, -4 }, { 1139, 10, -4 }, { -2494, 10, -4 }, { -5226, 10, -4 }, { -18456, 10, -4 }, { 3023, 10, -4 }, { 2732, 10, -4 }, { 19, 10, -3 }, { 6566, 10, -4 }, { 4013, 10, -4 }, { -1054, 10, -4 }, { -1391, 10, -4 }, { -10043, 10, -4 }, { 6949, 10, -4 }, { -10358, 10, -4 }, { 6634, 10, -4 }, { -202, 10, -3 }, { 14014, 10, -4 }, { -871, 10, -4 }, { -15948, 10, -4 }, { -208, 10, -4 }, { -20822, 10, -4 }, { -23529, 10, -4 }, { -22876, 10, -4 }, { 13807, 10, -4 }, { 1431, 10, -4 }, { -1187, 10, -4 }, { 142, 10, -4 }, { 17097, 10, -4 }, { 5145, 10, -4 }, { -16651, 10, -4 }, { 14132, 10, -4 }, { -17099, 10, -4 }, { 13186, 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 "032E797D00000001" }, { 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 { 896036, 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 { 61048, 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 { "10 15 17603588521800434411", "10411042 1 17981885560936577319", "10670039 82 18272368646437262008", "10730089 173 18342176673991620807", "10906281 52 18341344310020817555", "11135926 11 18408599237084140111", "11315181 36 18411421734449794745", "11524674 6 16056879152050273927", "11578080 2 17460579339405969941", "12107698 1 17632576054723899432", "12166972 35 18113619027484268892", "12236239 1 18259983786032250502", "12788726 201 17988077778199650057", "12838862 33 18337655469240738345", "13533116 47 18114174204021443322", "13540713 5 18054505799409267979", "13631057 29 18337951307490615267", "13782708 43 16200145542729691407", "13911987 19 18340473492722283119", "13914758 101 17095517362321314884", "14068700 675 18341894129589821613", "14251764 18 18260546736892890146", "14251764 46 14923943453517078507", "14294032 229 18268998583106017073", "15131766 46 16155982645716181404", "15183329 4 18342741818662683420", "15419008 47 17132111338814341952", "1577012 14 18339082588579399632", "18681886 176 18338228370833487642", "21267235 1 18341615970933940267", "23198884 109 16153706518569790525", "23402539 116 18342453772365099558", "23559900 14 18199742712462838681", "3004659 81 18335136527210013328", "335352 9 18343014494475355189", "34797466 226 17131837590773874512", "350125 39 18409727361462067616", "4073 2 17458632284849926682", "4325135 7 18411983550758534372", "437815 12 16559030506328409921", "5486654 2 18412262843929139107", "59755656 215 18272934903858529054", "59755656 520 17603581967090101490", "6138700 20 18410575097547987297" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 52263, 10, -2 }, { 2104, 10, -2 }, { 231, 10, -2 }, { 103, 10, -2 }, { 1984, 10, -2 }, { 64, 10, -2 }, { 14, 10, -2 }, { -419, 10, -2 }, { 398, 10, -2 }, { -128, 10, -2 }, { -61, 10, -2 }, { -48, 10, -2 }, { -23, 10, -2 }, { -155, 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 { 1101561, 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 { 298, 10, 0 } } } } }, 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, 12, 18, 20, 11, 8, 6, 10, 13, 3, 16, 14, 2, 19, 15, 4, 7, 21, 5, 17, 9 } } } } }, 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 { "32", "1 -0.08", "10 0.28", "11 0.18", "12 -0.18", "13 -0.14", "14 0.46", "17 -0.09", "18 0.1", "19 0.81", "2 -0.38", "20 0.5", "21 0.54", "22 0.09", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 0.19", "3 -0.19", "38 0.37", "39 0.5", "4 -0.56", "40 0.37", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "5 -0.65", "6 -0.57", "7 -0.57", "8 -0.49", "9 -0.49" } }, { 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 { 68, 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 2 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 8 donor", "1 9 donor", "3 10 15 16 hydrophobe", "3 5 6 19 anion", "5 1 12 13 17 18 rings", "6 22 23 24 25 26 27 rings", "6 4 10 11 12 13 14 rings" } } }, count { heavy-atom 27, 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 11 } } }