PC-Compounds ::= { { id { id cid 51371466 }, 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 }, element { o, o, o, n, 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, 1, 2, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 16, 16 }, aid2 { 6, 35, 15, 37, 17, 38, 5, 8, 22, 6, 7, 18, 9, 19, 10, 20, 21, 11, 12, 23, 13, 14, 24, 25, 26, 27, 28, 29, 30, 31, 32, 15, 33, 16, 34, 17, 17, 36 }, order { 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, single, single, single, single, single, single, single, double, single, double, single, single } }, stereo { tetrahedral { center 5, above 4, top 7, bottom 6, below 18, parity counterclockwise, type tetrahedral }, tetrahedral { center 6, above 1, top 9, bottom 5, below 19, parity counterclockwise, 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 }, conformers { { x { { -8076, 10, -4 }, { 41354, 10, -4 }, { 47377, 10, -4 }, { -29445, 10, -4 }, { -16091, 10, -4 }, { -5368, 10, -4 }, { -13785, 10, -4 }, { -39619, 10, -4 }, { 8733, 10, -4 }, { -13693, 10, -4 }, { -3974, 10, -3 }, { -53282, 10, -4 }, { 18703, 10, -4 }, { 11757, 10, -4 }, { 31699, 10, -4 }, { 24752, 10, -4 }, { 34723, 10, -4 }, { -15364, 10, -4 }, { -5908, 10, -4 }, { -421, 10, -3 }, { -21314, 10, -4 }, { -29892, 10, -4 }, { -37813, 10, -4 }, { -5275, 10, -4 }, { -12694, 10, -4 }, { -22973, 10, -4 }, { -41297, 10, -4 }, { -30572, 10, -4 }, { -47958, 10, -4 }, { -5622, 10, -3 }, { -53221, 10, -4 }, { -61001, 10, -4 }, { 16362, 10, -4 }, { 4179, 10, -4 }, { -781, 10, -4 }, { 26978, 10, -4 }, { 37441, 10, -4 }, { 47595, 10, -4 } }, y { { 9354, 10, -4 }, { -15082, 10, -4 }, { 794, 10, -3 }, { -2403, 10, -4 }, { -752, 10, -4 }, { -939, 10, -4 }, { -11831, 10, -4 }, { 2946, 10, -4 }, { 14, 10, -2 }, { -25869, 10, -4 }, { 18166, 10, -4 }, { -2887, 10, -4 }, { -7998, 10, -4 }, { 12959, 10, -4 }, { -5839, 10, -4 }, { 15117, 10, -4 }, { 5719, 10, -4 }, { 89, 10, -2 }, { -10361, 10, -4 }, { -10166, 10, -4 }, { -11455, 10, -4 }, { 2311, 10, -4 }, { 252, 10, -4 }, { -27423, 10, -4 }, { -33238, 10, -4 }, { -28107, 10, -4 }, { 21516, 10, -4 }, { 22827, 10, -4 }, { 22273, 10, -4 }, { -372, 10, -4 }, { -13805, 10, -4 }, { 981, 10, -4 }, { -17005, 10, -4 }, { 20471, 10, -4 }, { 9527, 10, -4 }, { 24178, 10, -4 }, { -22399, 10, -4 }, { 16418, 10, -4 } }, z { { -19126, 10, -4 }, { -5244, 10, -4 }, { 9118, 10, -4 }, { -4288, 10, -4 }, { 1611, 10, -4 }, { -957, 10, -3 }, { 12086, 10, -4 }, { 4585, 10, -4 }, { -4582, 10, -4 }, { 6126, 10, -4 }, { 358, 10, -3 }, { 1093, 10, -4 }, { -7194, 10, -4 }, { 2616, 10, -4 }, { -2607, 10, -4 }, { 7204, 10, -4 }, { 4592, 10, -4 }, { 6702, 10, -4 }, { -15147, 10, -4 }, { 17169, 10, -4 }, { 20029, 10, -4 }, { -13319, 10, -4 }, { 15043, 10, -4 }, { -668, 10, -4 }, { 14171, 10, -4 }, { 783, 10, -4 }, { -6743, 10, -4 }, { 7291, 10, -4 }, { 9564, 10, -4 }, { -9161, 10, -4 }, { 2016, 10, -4 }, { 7835, 10, -4 }, { -12817, 10, -4 }, { 465, 10, -3 }, { -25557, 10, -4 }, { 12776, 10, -4 }, { -10318, 10, -4 }, { 1388, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.09.21" }, value sval "030FDDCA00000002" }, { 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 { 305295, 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 { 45678, 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 { "12236239 1 16559030506264962836", "12251169 10 18261672670204715028", "12500047 106 18338797917725046986", "12507560 18 18340491053920260314", "12592029 89 17274830129526295127", "12633257 1 18115853243849310048", "13544592 145 18337115579336072454", "13581323 91 17167857565032908420", "13583140 156 17489021694613021547", "13675066 3 18409736153434000897", "14115302 16 18187378626930169398", "15375358 24 18341895207863210282", "15375462 189 15068619417797291760", "16752209 62 16515670131515813237", "18186145 218 18409727327281534381", "192875 21 14908183040479692114", "19422 9 13767921291201093284", "200 152 17275385400093657643", "20279233 1 18411423942390006538", "20645477 70 17775291525942740918", "20832881 197 17979929206546378938", "21501502 16 17898574434420575356", "23048698 100 16845294942978789850", "23402539 116 18340761633340283775", "23559900 14 18341617018700134690", "265663 24 17989486316750217279", "3286 77 18413107251684339021", "351380 180 18343582945601485049", "5104073 3 18273217465266481931", "57426455 114 18335701662963834115", "59755656 215 18188210893377702399", "69090 78 18412261766119129583", "8272917 22 17775294832698248150", "9709674 26 18342180019771443239" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 32726, 10, -2 }, { 912, 10, -2 }, { 183, 10, -2 }, { 111, 10, -2 }, { 267, 10, -2 }, { 58, 10, -2 }, { -23, 10, -2 }, { -13, 10, -1 }, { 15, 10, -1 }, { 29, 10, -2 }, { 4, 10, -1 }, { -6, 10, -2 }, { -5, 10, -2 }, { 78, 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 { 659868, 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 { 1933, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.09.21" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 2, 16, 9, 26, 34, 31, 45, 55, 14, 37, 51, 53, 7, 49, 27, 35, 41, 30, 11, 46, 8, 54, 42, 29, 23, 36, 52, 32, 48, 12, 38, 24, 33, 15, 43, 13, 44, 50, 19, 39, 28, 21, 3, 5, 1, 18, 47, 6, 25, 20, 10, 17, 22, 40, 4 } } } } }, 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 { "20", "1 -0.68", "13 -0.15", "14 -0.15", "15 0.08", "16 -0.15", "17 0.08", "2 -0.53", "22 0.36", "3 -0.53", "33 0.15", "34 0.15", "35 0.4", "36 0.15", "37 0.45", "38 0.45", "4 -0.9", "5 0.27", "6 0.42", "8 0.27", "9 -0.14" } }, { 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 { 5, 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 { "9", "1 1 acceptor", "1 1 donor", "1 10 hydrophobe", "1 2 donor", "1 3 donor", "1 4 cation", "1 4 donor", "3 8 11 12 hydrophobe", "6 9 13 14 15 16 17 rings" } } }, count { heavy-atom 17, atom-chiral 2, atom-chiral-def 2, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 10 } } }