PC-Compounds ::= { { id { id cid 9565 }, 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 }, element { s, o, o, o, o, n, n, 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 } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 13, 13, 13, 14, 14, 15, 15, 16, 16, 17, 18, 18, 19, 20, 21, 21, 21 }, aid2 { 3, 4, 6, 9, 13, 16, 18, 21, 12, 22, 12, 19, 12, 20, 10, 11, 14, 23, 15, 24, 18, 25, 26, 17, 27, 17, 28, 19, 20, 31, 29, 30, 32, 33, 34, 35, 36 }, order { double, double, single, single, single, single, single, single, single, single, single, double, double, single, double, single, single, single, double, single, single, single, single, double, single, single, single, single, double, single, single, single, single, 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 }, conformers { { x { { 32271, 10, -4 }, { -32067, 10, -4 }, { 45537, 10, -4 }, { 29964, 10, -4 }, { -53381, 10, -4 }, { 20829, 10, -4 }, { 976, 10, -4 }, { 1395, 10, -4 }, { 2812, 10, -3 }, { 34128, 10, -4 }, { 18791, 10, -4 }, { 69, 10, -2 }, { -3868, 10, -3 }, { 30807, 10, -4 }, { 15471, 10, -4 }, { -18991, 10, -4 }, { 2148, 10, -3 }, { -53107, 10, -4 }, { -12077, 10, -4 }, { -11671, 10, -4 }, { -66693, 10, -4 }, { 23535, 10, -4 }, { 41362, 10, -4 }, { 13977, 10, -4 }, { -33807, 10, -4 }, { -38535, 10, -4 }, { 35468, 10, -4 }, { 82, 10, -2 }, { -58387, 10, -4 }, { -58066, 10, -4 }, { 18888, 10, -4 }, { -16502, 10, -4 }, { -16207, 10, -4 }, { -72284, 10, -4 }, { -66305, 10, -4 }, { -71741, 10, -4 } }, y { { -10934, 10, -4 }, { -7041, 10, -4 }, { -12887, 10, -4 }, { -14835, 10, -4 }, { 10401, 10, -4 }, { -1881, 10, -3 }, { -9088, 10, -4 }, { -19802, 10, -4 }, { 5927, 10, -4 }, { 13546, 10, -4 }, { 11779, 10, -4 }, { -15718, 10, -4 }, { 32, 10, -4 }, { 27014, 10, -4 }, { 25248, 10, -4 }, { -9952, 10, -4 }, { 32865, 10, -4 }, { 2489, 10, -4 }, { -6344, 10, -4 }, { -16729, 10, -4 }, { 12838, 10, -4 }, { -19421, 10, -4 }, { 9186, 10, -4 }, { 6045, 10, -4 }, { 9745, 10, -4 }, { -5878, 10, -4 }, { 32943, 10, -4 }, { 29803, 10, -4 }, { 7685, 10, -4 }, { -7077, 10, -4 }, { 4335, 10, -3 }, { -1, 10, -1 }, { -19989, 10, -4 }, { 18285, 10, -4 }, { 18967, 10, -4 }, { 3425, 10, -4 } }, z { { -3868, 10, -4 }, { -549, 10, -4 }, { 1863, 10, -4 }, { -17723, 10, -4 }, { -5798, 10, -4 }, { 6322, 10, -4 }, { 14563, 10, -4 }, { -7018, 10, -4 }, { -2045, 10, -4 }, { 7977, 10, -4 }, { -10607, 10, -4 }, { 4515, 10, -4 }, { 9998, 10, -4 }, { 9438, 10, -4 }, { -9146, 10, -4 }, { 1151, 10, -4 }, { 877, 10, -4 }, { 6021, 10, -4 }, { 12535, 10, -4 }, { -8384, 10, -4 }, { -10123, 10, -4 }, { 16224, 10, -4 }, { 14809, 10, -4 }, { -18478, 10, -4 }, { 11504, 10, -4 }, { 19231, 10, -4 }, { 17253, 10, -4 }, { -15805, 10, -4 }, { 14093, 10, -4 }, { 4, 10, -1 }, { 2019, 10, -4 }, { 20859, 10, -4 }, { -17687, 10, -4 }, { -2454, 10, -4 }, { -19168, 10, -4 }, { -12502, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "0000255D00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 525251, 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 { 40621, 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 { "11045977 3 17894639149593562243", "11089746 13 18334287644293517895", "11595378 159 13912598317598576551", "11640471 11 17843975972882996986", "11961588 58 15122937538936206152", "12596602 18 13551774919574624309", "12633257 1 16153979278852064529", "12778500 126 12180114325395985533", "13583140 156 18187657894557947595", "15238133 3 17821450188102539460", "15295992 7 18113907103735782906", "15420108 30 18056459876875812154", "15848702 68 18411420618000904020", "17980427 23 17773290492290111666", "18335252 114 18266731399340884909", "20621476 13 18338237197108156641", "20715895 44 18342453717015795273", "21033648 29 17603307055540252481", "21304303 282 16768984601431695604", "21475661 188 18113615720480555361", "22224240 67 8574131814497455974", "22289505 5 18261675865697248286", "23227448 37 18338516447602472783", "23558518 356 18119528996814998658", "23559900 14 17775575251471992110", "25222932 49 11170502135598715281", "3014063 31 18335981965705181845", "3060560 45 18271530801534580310", "474 4 18263646323693922891", "49207404 50 17826249654672609683", "495365 180 18201721807553913920", "7832392 63 18340487880245630150", "9981440 41 17693653028225116432" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 3976, 10, -1 }, { 1088, 10, -2 }, { 306, 10, -2 }, { 128, 10, -2 }, { 2089, 10, -2 }, { 185, 10, -2 }, { 6, 10, -2 }, { 488, 10, -2 }, { 131, 10, -2 }, { -312, 10, -2 }, { 24, 10, -2 }, { -2, 10, -2 }, { -5, 10, -2 }, { 107, 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 { 818002, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 229, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 62, 73, 38, 17, 35, 18, 60, 16, 83, 12, 84, 36, 76, 96, 49, 79, 45, 39, 66, 55, 71, 27, 91, 108, 80, 85, 70, 33, 69, 13, 10, 3, 8, 87, 53, 58, 81, 37, 11, 29, 51, 42, 32, 44, 67, 68, 23, 9, 102, 98, 48, 52, 101, 26, 28, 105, 6, 88, 2, 20, 63, 50, 34, 31, 30, 92, 7, 106, 4, 94, 54, 24, 64, 56, 14, 89, 40, 65, 19, 22, 59, 86, 99, 43, 97, 75, 95, 72, 47, 82, 93, 41, 100, 46, 21, 78, 15, 107, 74, 57, 5, 103, 61, 90, 77, 25, 104 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "29", "1 1.45", "10 -0.15", "11 -0.15", "12 0.82", "13 0.28", "14 -0.15", "15 -0.15", "16 0.08", "17 -0.15", "18 0.28", "19 0.16", "2 -0.36", "20 0.16", "21 0.28", "22 0.42", "23 0.15", "24 0.15", "27 0.15", "28 0.15", "3 -0.65", "31 0.15", "32 0.15", "33 0.15", "4 -0.65", "5 -0.56", "6 -0.76", "7 -0.62", "8 -0.62", "9 -0.01" } }, { 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 { 7, 10, 0 } }, { 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 { "8", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 donor", "1 7 acceptor", "6 7 8 12 16 19 20 rings", "6 9 10 11 14 15 17 rings" } } }, count { heavy-atom 21, 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 2 } } }