PC-Compounds ::= { { id { id cid 70291583 }, 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, 47 }, element { o, o, o, 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, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 15, 16, 17, 17, 18, 18, 19, 19, 19, 20, 20, 21, 21, 22 }, aid2 { 5, 11, 23, 47, 23, 5, 6, 24, 25, 9, 26, 7, 27, 28, 8, 10, 12, 13, 29, 30, 31, 15, 32, 14, 33, 34, 17, 18, 16, 35, 19, 36, 37, 16, 38, 39, 20, 40, 21, 41, 42, 43, 44, 22, 45, 22, 46, 23 }, order { single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, double, single, single, single, single } }, stereo { tetrahedral { center 5, above 1, top 4, bottom 9, below 26, parity any, 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, 39, 40, 41, 42, 43, 44, 45, 46, 47 }, conformers { { x { { 37624, 10, -4 }, { -38524, 10, -4 }, { -40089, 10, -4 }, { 18188, 10, -4 }, { 26394, 10, -4 }, { 12042, 10, -4 }, { 3286, 10, -4 }, { -10622, 10, -4 }, { 31375, 10, -4 }, { 9399, 10, -4 }, { 42685, 10, -4 }, { -17219, 10, -4 }, { -18419, 10, -4 }, { 54612, 10, -4 }, { 1602, 10, -4 }, { -12306, 10, -4 }, { -2003, 10, -3 }, { -20753, 10, -4 }, { 60666, 10, -4 }, { -26376, 10, -4 }, { -27099, 10, -4 }, { -29911, 10, -4 }, { -36528, 10, -4 }, { 24611, 10, -4 }, { 10174, 10, -4 }, { 19919, 10, -4 }, { 2013, 10, -3 }, { 676, 10, -3 }, { 23118, 10, -4 }, { 36181, 10, -4 }, { 38811, 10, -4 }, { 20225, 10, -4 }, { 45877, 10, -4 }, { 34889, 10, -4 }, { -29275, 10, -4 }, { 62207, 10, -4 }, { 51528, 10, -4 }, { 636, 10, -3 }, { -18375, 10, -4 }, { -1734, 10, -3 }, { -18626, 10, -4 }, { 53344, 10, -4 }, { 64186, 10, -4 }, { 69201, 10, -4 }, { -28373, 10, -4 }, { -29768, 10, -4 }, { -42993, 10, -4 } }, y { { -5527, 10, -4 }, { -34627, 10, -4 }, { -36396, 10, -4 }, { 5866, 10, -4 }, { -7092, 10, -4 }, { 9381, 10, -4 }, { 21656, 10, -4 }, { 20684, 10, -4 }, { -10432, 10, -4 }, { 34193, 10, -4 }, { -18093, 10, -4 }, { 778, 10, -3 }, { 32247, 10, -4 }, { -15751, 10, -4 }, { 45757, 10, -4 }, { 44784, 10, -4 }, { 1582, 10, -4 }, { 1555, 10, -4 }, { -28803, 10, -4 }, { -10837, 10, -4 }, { -10864, 10, -4 }, { -17059, 10, -4 }, { -30005, 10, -4 }, { 14183, 10, -4 }, { 5041, 10, -4 }, { -152, 10, -2 }, { 11144, 10, -4 }, { 665, 10, -4 }, { -10554, 10, -4 }, { -2025, 10, -3 }, { -3117, 10, -4 }, { 351, 10, -2 }, { -2411, 10, -3 }, { -23556, 10, -4 }, { 31685, 10, -4 }, { -9871, 10, -4 }, { -9661, 10, -4 }, { 55519, 10, -4 }, { 53789, 10, -4 }, { 6301, 10, -4 }, { 6247, 10, -4 }, { -34672, 10, -4 }, { -3486, 10, -3 }, { -26821, 10, -4 }, { -15305, 10, -4 }, { -15548, 10, -4 }, { -4336, 10, -3 } }, z { { -2578, 10, -4 }, { -11735, 10, -4 }, { 10872, 10, -4 }, { -11209, 10, -4 }, { -11203, 10, -4 }, { 2416, 10, -4 }, { 2152, 10, -4 }, { 1749, 10, -4 }, { -25208, 10, -4 }, { 2335, 10, -4 }, { 1677, 10, -4 }, { 1535, 10, -4 }, { 1526, 10, -4 }, { 10819, 10, -4 }, { 2115, 10, -4 }, { 171, 10, -3 }, { -10642, 10, -4 }, { 13508, 10, -4 }, { 15662, 10, -4 }, { -10846, 10, -4 }, { 13304, 10, -4 }, { 1127, 10, -4 }, { 914, 10, -4 }, { -14396, 10, -4 }, { -18657, 10, -4 }, { -7613, 10, -4 }, { 9644, 10, -4 }, { 6411, 10, -4 }, { -32396, 10, -4 }, { -256, 10, -2 }, { -28562, 10, -4 }, { 2649, 10, -4 }, { -6888, 10, -4 }, { 712, 10, -3 }, { 1207, 10, -4 }, { 5526, 10, -4 }, { 19402, 10, -4 }, { 2257, 10, -4 }, { 1537, 10, -4 }, { -20064, 10, -4 }, { 23085, 10, -4 }, { 21299, 10, -4 }, { 725, 10, -3 }, { 22221, 10, -4 }, { -20545, 10, -4 }, { 22741, 10, -4 }, { -11766, 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 "0430907F00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 640245, 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 { 35579, 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 { "11552529 35 18191576459715359906", "12035758 1 18127426561731275873", "12107183 9 18270138919378474115", "12293681 25 18049127194479246885", "12363563 72 18410013273024002450", "12523318 42 18195797476211625794", "12553582 1 18269014070699200023", "12788726 201 18118711870733150216", "12969540 37 17758399960353922871", "12990986 174 18410573959793364010", "13140716 1 18342182162965470289", "13955234 65 17691412231985521027", "14178342 30 18120941612011645278", "14844126 61 18263642853587175546", "14863182 85 17471861775578952973", "15842332 3 17824287928977177756", "16728300 4 17390515095287411217", "20028762 73 17986127227746209481", "20554085 129 17188383003562506480", "20645477 70 17619058873852195071", "20832881 197 18261397797352556411", "21133410 52 17481686969447599446", "21133410 58 18124013888129701167", "21304303 282 17759500197694081020", "21421861 104 17625008266782394939", "21452121 199 18337956808741983860", "22956985 138 18192139620021945600", "23557571 272 17986396590450414940", "23598288 3 18045531658090880124", "23728640 28 18048882892127828960", "463206 1 18260831543826142274", "5309563 4 18196656404745259796", "5364581 5 18269534089341420016", "613672 6 18343018899825249079", "8272917 22 17549840214589690045", "9981440 41 17544481855729548385" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 45572, 10, -2 }, { 938, 10, -2 }, { 607, 10, -2 }, { 154, 10, -2 }, { 179, 10, -1 }, { 349, 10, -2 }, { -54, 10, -2 }, { -1286, 10, -2 }, { 297, 10, -2 }, { -664, 10, -2 }, { 104, 10, -2 }, { 124, 10, -2 }, { -103, 10, -2 }, { -103, 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 { 952437, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 259, 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, 24, 43, 16, 19, 10, 65, 72, 61, 36, 86, 51, 17, 79, 57, 31, 56, 37, 38, 46, 78, 12, 54, 45, 52, 85, 59, 2, 44, 4, 41, 73, 21, 9, 70, 29, 83, 35, 14, 64, 87, 60, 13, 74, 49, 47, 50, 33, 68, 53, 27, 26, 8, 3, 82, 69, 55, 5, 39, 89, 28, 80, 76, 6, 58, 30, 42, 23, 11, 66, 81, 40, 75, 63, 22, 71, 67, 48, 15, 20, 77, 62, 25, 34, 88, 18, 7, 32, 84 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "26", "1 -0.56", "10 -0.15", "11 0.28", "13 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "2 -0.65", "20 -0.15", "21 -0.15", "22 0.09", "23 0.63", "3 -0.57", "32 0.15", "35 0.15", "38 0.15", "39 0.15", "40 0.15", "41 0.15", "45 0.15", "46 0.15", "47 0.5", "5 0.28", "6 0.14", "7 -0.14" } }, { 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 { 8, 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 { "7", "1 1 acceptor", "1 19 hydrophobe", "1 2 acceptor", "1 3 acceptor", "3 2 3 23 anion", "6 12 17 18 20 21 22 rings", "6 7 8 10 13 15 16 rings" } } }, count { heavy-atom 23, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }