PC-Compounds ::= { { id { id cid 60327843 }, 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 }, element { cl, o, o, n, n, n, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 4, 5, 5, 6, 7, 7, 7, 9, 9, 9, 11, 11, 11, 11, 13, 13, 14, 14, 15, 15, 15, 16, 16, 17, 17 }, aid2 { 18, 8, 10, 12, 7, 12, 21, 6, 8, 10, 8, 19, 20, 10, 13, 14, 12, 15, 22, 23, 16, 24, 17, 25, 26, 27, 28, 18, 29, 18, 30 }, order { single, single, single, double, single, single, single, single, double, double, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, 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 }, conformers { { x { { 55412, 10, -4 }, { -4851, 10, -4 }, { -29684, 10, -4 }, { -35157, 10, -4 }, { -9029, 10, -4 }, { 4275, 10, -4 }, { -27891, 10, -4 }, { -13957, 10, -4 }, { 18122, 10, -4 }, { 6267, 10, -4 }, { -43852, 10, -4 }, { -35431, 10, -4 }, { 30001, 10, -4 }, { 17777, 10, -4 }, { -44031, 10, -4 }, { 41533, 10, -4 }, { 29308, 10, -4 }, { 41187, 10, -4 }, { -27504, 10, -4 }, { -33462, 10, -4 }, { -40134, 10, -4 }, { -54078, 10, -4 }, { -39844, 10, -4 }, { 30502, 10, -4 }, { 8713, 10, -4 }, { -33921, 10, -4 }, { -48161, 10, -4 }, { -50167, 10, -4 }, { 50719, 10, -4 }, { 28896, 10, -4 } }, y { { -20813, 10, -4 }, { 7019, 10, -4 }, { -14393, 10, -4 }, { 5427, 10, -4 }, { 27578, 10, -4 }, { 24714, 10, -4 }, { 14405, 10, -4 }, { 16973, 10, -4 }, { 4554, 10, -4 }, { 12621, 10, -4 }, { -1519, 10, -3 }, { -8319, 10, -4 }, { 9466, 10, -4 }, { -8201, 10, -4 }, { -30286, 10, -4 }, { 1623, 10, -4 }, { -16045, 10, -4 }, { -11133, 10, -4 }, { 10235, 10, -4 }, { 23819, 10, -4 }, { 9471, 10, -4 }, { -11302, 10, -4 }, { -12585, 10, -4 }, { 19378, 10, -4 }, { -12372, 10, -4 }, { -34432, 10, -4 }, { -33177, 10, -4 }, { -34863, 10, -4 }, { 5578, 10, -4 }, { -25966, 10, -4 } }, z { { 307, 10, -4 }, { 4885, 10, -4 }, { 10194, 10, -4 }, { -637, 10, -4 }, { -2881, 10, -4 }, { -5313, 10, -4 }, { 8046, 10, -4 }, { 3079, 10, -4 }, { -393, 10, -4 }, { -615, 10, -4 }, { -9394, 10, -4 }, { 1199, 10, -4 }, { -5809, 10, -4 }, { 5244, 10, -4 }, { -7819, 10, -4 }, { -5594, 10, -4 }, { 546, 10, -3 }, { 4, 10, -3 }, { 18164, 10, -4 }, { 8419, 10, -4 }, { -8518, 10, -4 }, { -8753, 10, -4 }, { -19256, 10, -4 }, { -10252, 10, -4 }, { 956, 10, -3 }, { -8534, 10, -4 }, { 1902, 10, -4 }, { -15639, 10, -4 }, { -9853, 10, -4 }, { 9882, 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 "039887A300000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 228399, 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 { 25372, 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 { "10616163 171 18339926995855122831", "11046707 91 18343582919245936793", "11552529 35 18060136496764615763", "11806522 49 18339361980117371176", "12553582 1 18260265226896935233", "13583140 156 15267060285637583675", "14251732 16 18272083912503227810", "14576447 43 18337954605307242414", "14767858 380 18117575126582707092", "15196674 1 18410013238542684962", "15342816 4 18340777025923032140", "15352361 1 18411417349541587951", "15415430 10 18413106169057187583", "15537594 2 18337971072338676459", "15880784 105 18131914858210328842", "18186145 218 15719404940025139712", "18915474 69 18408605863870089366", "19141452 34 18269278976167096073", "200 152 18113622248735685408", "20281475 54 18411704274599740616", "20291156 8 18341330097667872071", "20621476 21 17774173284305940126", "20621476 51 18130500916206235583", "20645477 70 17972592466702651585", "20681677 274 18202558475789317376", "20775438 99 17189788664970594023", "20871999 31 18187076231394704173", "21054139 6 18335423500092762918", "21267235 1 18262813873095779867", "21634736 98 18337112387837345662", "221490 88 18116725203403020873", "23379529 103 18271536290740272062", "23402539 116 17968662610176028744", "235170 7 16298381392213069159", "23559900 14 18341320141522814720", "23622692 118 18410289190645094678", "27216 239 10015587229363683487", "2871803 45 18187362125491738178", "3004659 81 18114175328627524087", "46194498 28 17170105091929258367", "5104073 3 18131634490881428760", "559249 180 18337671902486953593", "6913067 236 17896307181684389540", "7495541 125 18060414695562065856", "76465 3 18412823598842639518", "7970288 3 18341326798981041071", "88748 71 18194401324104613847" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 34562, 10, -2 }, { 1067, 10, -2 }, { 306, 10, -2 }, { 87, 10, -2 }, { 195, 10, -2 }, { 24, 10, -2 }, { -1, 10, -2 }, { 973, 10, -2 }, { 126, 10, -2 }, { -217, 10, -2 }, { 45, 10, -2 }, { -33, 10, -2 }, { 13, 10, -2 }, { -129, 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 { 719481, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1986, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 11, 46, 9, 17, 14, 38, 49, 28, 50, 45, 7, 23, 33, 34, 18, 31, 30, 29, 40, 19, 37, 36, 39, 2, 15, 43, 22, 13, 51, 3, 10, 47, 5, 48, 8, 25, 35, 24, 42, 32, 27, 6, 21, 26, 20, 4, 16, 12, 41, 44 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "22", "1 -0.18", "10 0.43", "11 0.06", "12 0.57", "13 -0.15", "14 -0.15", "16 -0.15", "17 -0.15", "18 0.18", "2 -0.28", "21 0.37", "24 0.15", "25 0.15", "29 0.15", "3 -0.57", "30 0.15", "4 -0.73", "5 -0.34", "6 -0.34", "7 0.48", "8 0.3", "9 0.05" } }, { 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 { 5, 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 { "5", "1 15 hydrophobe", "1 3 acceptor", "1 4 donor", "5 2 5 6 8 10 rings", "6 9 13 14 16 17 18 rings" } } }, count { heavy-atom 18, 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 } } }