PC-Compounds ::= { { id { id cid 70197801 }, 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, 48, 49, 50, 51 }, element { o, o, o, o, 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, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 16, 16, 17, 17, 18, 18, 19, 19, 19, 20, 21, 22, 23, 23, 23 }, aid2 { 12, 16, 15, 46, 15, 22, 6, 7, 24, 25, 8, 26, 27, 9, 28, 29, 10, 30, 31, 11, 32, 33, 12, 34, 35, 13, 36, 37, 15, 38, 14, 39, 40, 41, 42, 43, 17, 18, 20, 44, 21, 45, 20, 21, 22, 47, 48, 23, 49, 50, 51 }, order { single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 12, above 1, top 10, bottom 15, below 38, 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, 48, 49, 50, 51 }, conformers { { x { { 12921, 10, -4 }, { 2665, 10, -4 }, { 7073, 10, -4 }, { 73473, 10, -4 }, { -3993, 10, -3 }, { -28555, 10, -4 }, { -52714, 10, -4 }, { -15897, 10, -4 }, { -64177, 10, -4 }, { -4143, 10, -4 }, { -77048, 10, -4 }, { 8596, 10, -4 }, { -88588, 10, -4 }, { -101316, 10, -4 }, { 619, 10, -3 }, { 25468, 10, -4 }, { 27151, 10, -4 }, { 36571, 10, -4 }, { 51043, 10, -4 }, { 39939, 10, -4 }, { 4936, 10, -3 }, { 64374, 10, -4 }, { 67544, 10, -4 }, { -36919, 10, -4 }, { -41887, 10, -4 }, { -26405, 10, -4 }, { -31641, 10, -4 }, { -50834, 10, -4 }, { -55599, 10, -4 }, { -18254, 10, -4 }, { -12953, 10, -4 }, { -61387, 10, -4 }, { -65911, 10, -4 }, { -7441, 10, -4 }, { -1704, 10, -4 }, { -75374, 10, -4 }, { -79723, 10, -4 }, { 16191, 10, -4 }, { -90462, 10, -4 }, { -85911, 10, -4 }, { -99866, 10, -4 }, { -104448, 10, -4 }, { -109439, 10, -4 }, { 18529, 10, -4 }, { 35433, 10, -4 }, { 974, 10, -4 }, { 40946, 10, -4 }, { 57898, 10, -4 }, { 65428, 10, -4 }, { 61742, 10, -4 }, { 78132, 10, -4 } }, y { { 573, 10, -3 }, { 37904, 10, -4 }, { 29875, 10, -4 }, { -9241, 10, -4 }, { -115, 10, -4 }, { 2108, 10, -4 }, { -4683, 10, -4 }, { 7045, 10, -4 }, { -6589, 10, -4 }, { 9415, 10, -4 }, { -10832, 10, -4 }, { 15064, 10, -4 }, { -12412, 10, -4 }, { -16953, 10, -4 }, { 28143, 10, -4 }, { 502, 10, -4 }, { -1327, 10, -3 }, { 8942, 10, -4 }, { -10161, 10, -4 }, { -186, 10, -2 }, { 3611, 10, -4 }, { -15719, 10, -4 }, { -29764, 10, -4 }, { -7625, 10, -4 }, { 92, 10, -2 }, { -7254, 10, -4 }, { 9454, 10, -4 }, { -14096, 10, -4 }, { 2752, 10, -4 }, { 16359, 10, -4 }, { -257, 10, -4 }, { -14162, 10, -4 }, { 2782, 10, -4 }, { 16165, 10, -4 }, { -163, 10, -4 }, { -20311, 10, -4 }, { -3365, 10, -4 }, { 16673, 10, -4 }, { -2885, 10, -4 }, { -19736, 10, -4 }, { -26631, 10, -4 }, { -9694, 10, -4 }, { -18009, 10, -4 }, { -19882, 10, -4 }, { 19678, 10, -4 }, { 46436, 10, -4 }, { -29348, 10, -4 }, { 10336, 10, -4 }, { -37033, 10, -4 }, { -32078, 10, -4 }, { -30278, 10, -4 } }, z { { 5053, 10, -4 }, { -6358, 10, -4 }, { 14448, 10, -4 }, { -7002, 10, -4 }, { 1374, 10, -4 }, { -8621, 10, -4 }, { -5674, 10, -4 }, { -159, 10, -3 }, { 4273, 10, -4 }, { -11111, 10, -4 }, { -2817, 10, -4 }, { -4825, 10, -4 }, { 708, 10, -3 }, { 115, 10, -4 }, { 2376, 10, -4 }, { 3471, 10, -4 }, { 2027, 10, -4 }, { 3303, 10, -4 }, { 246, 10, -4 }, { 414, 10, -4 }, { 1691, 10, -4 }, { -145, 10, -3 }, { 3577, 10, -4 }, { 8777, 10, -4 }, { 6825, 10, -4 }, { -1391, 10, -3 }, { -16156, 10, -4 }, { -10979, 10, -4 }, { -13204, 10, -4 }, { 3696, 10, -4 }, { 6047, 10, -4 }, { 117, 10, -2 }, { 9704, 10, -4 }, { -1911, 10, -3 }, { -15891, 10, -4 }, { -8076, 10, -4 }, { -10392, 10, -4 }, { -12584, 10, -4 }, { 12169, 10, -4 }, { 14786, 10, -4 }, { -4791, 10, -4 }, { -7457, 10, -4 }, { 7374, 10, -4 }, { 2117, 10, -4 }, { 452, 10, -3 }, { -1824, 10, -4 }, { -82, 10, -3 }, { 1644, 10, -4 }, { -4302, 10, -4 }, { 12551, 10, -4 }, { 6287, 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 "042F222900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 40815, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 35588, 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 { "10299344 5 18413673508942198919", "10411042 1 18409448055433733708", "10666366 153 18040989645404590911", "10904742 90 7853573500800973225", "11823591 26 8574427604025144464", "12516196 113 18411979156732781296", "12592606 108 18412261766636263247", "13150687 139 11674876663126893072", "13533116 47 18339642352089145337", "13668630 136 17967249815434397771", "13673619 4 18186237334182460397", "13685833 64 18334294280033573975", "14170010 4 18338232769207325545", "14216079 64 18410012126468408887", "14251764 30 18410288099454467150", "15690457 1 18343299289087609439", "17134984 74 17385720283855820002", "18335252 98 18409445887176096076", "19301679 30 17988088768229792911", "20771845 65 18343021111934061120", "21049683 271 18334017215667238092", "21150785 3 12035443953226903803", "21267235 1 18413109442117588470", "21403212 168 10159700175298124108", "21521239 73 14056991681852892376", "22224240 67 10735876166816515257", "23559900 14 18190458445373851353", "246663 6 18259705601670557423", "28498 318 18334009507044323623", "33532 11 18409446999341140791", "46194498 28 17458622362800337453", "465052 167 18272369763481920590", "5104073 3 17985814944941827856", "6327066 14 8934706812697460026", "9962374 69 18341606084156764391" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 44985, 10, -2 }, { 2612, 10, -2 }, { 306, 10, -2 }, { 88, 10, -2 }, { 5607, 10, -2 }, { 219, 10, -2 }, { -2, 10, -2 }, { -2755, 10, -2 }, { -14, 10, -1 }, { -33, 10, -1 }, { -33, 10, -2 }, { 2, 10, -1 }, { 27, 10, -2 }, { 43, 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 { 893472, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2673, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 73, 3, 46, 6, 89, 2, 78, 17, 61, 88, 22, 81, 23, 10, 69, 76, 53, 30, 7, 64, 52, 16, 55, 5, 71, 83, 49, 43, 37, 4, 39, 51, 34, 19, 50, 27, 20, 59, 9, 63, 56, 18, 74, 38, 41, 32, 65, 26, 86, 47, 82, 28, 31, 75, 48, 58, 85, 57, 77, 68, 13, 8, 21, 33, 70, 80, 35, 79, 44, 87, 40, 66, 72, 45, 29, 42, 11, 24, 25, 67, 84, 12, 14, 62, 54, 60, 15, 36 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "19", "1 -0.36", "12 0.34", "15 0.66", "16 0.08", "17 -0.15", "18 -0.15", "19 0.09", "2 -0.65", "20 -0.15", "21 -0.15", "22 0.42", "23 0.06", "3 -0.57", "4 -0.57", "44 0.15", "45 0.15", "46 0.5", "47 0.15", "48 0.15" } }, { 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 { 12, 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 14 hydrophobe", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "3 2 3 15 anion", "6 16 17 18 19 20 21 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 2 } } }