PC-Compounds ::= { { id { id cid 13222208 }, 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, n, n, c, c, c, c, c, c, c, c, 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 } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 8, 8, 9, 9, 10, 10, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 26, 27, 28, 29, 29, 30, 30, 31 }, aid2 { 11, 4, 5, 8, 25, 26, 6, 11, 7, 9, 7, 10, 32, 17, 18, 13, 14, 15, 16, 12, 23, 24, 19, 33, 20, 34, 21, 35, 22, 36, 25, 37, 26, 38, 27, 39, 27, 40, 28, 41, 28, 42, 29, 43, 30, 44, 45, 46, 47, 48, 31, 49, 31, 50, 51 }, order { double, single, single, single, double, single, double, single, double, single, single, single, single, double, single, double, single, double, single, single, double, single, single, single, double, single, single, single, double, single, single, single, double, single, double, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single, double, 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, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51 }, conformers { { x { { -16633, 10, -4 }, { 8482, 10, -4 }, { 29261, 10, -4 }, { -502, 10, -3 }, { 14037, 10, -4 }, { -8131, 10, -4 }, { 3926, 10, -4 }, { 15457, 10, -4 }, { 28152, 10, -4 }, { -21413, 10, -4 }, { -13928, 10, -4 }, { -20677, 10, -4 }, { 33065, 10, -4 }, { 36729, 10, -4 }, { -26036, 10, -4 }, { -29695, 10, -4 }, { 17027, 10, -4 }, { 20649, 10, -4 }, { 46659, 10, -4 }, { 50323, 10, -4 }, { -38939, 10, -4 }, { -42599, 10, -4 }, { -18301, 10, -4 }, { -28969, 10, -4 }, { 23989, 10, -4 }, { 27449, 10, -4 }, { 55287, 10, -4 }, { -4722, 10, -3 }, { -24594, 10, -4 }, { -35263, 10, -4 }, { -33075, 10, -4 }, { 5099, 10, -4 }, { 26466, 10, -4 }, { 33009, 10, -4 }, { -19711, 10, -4 }, { -26248, 10, -4 }, { 13099, 10, -4 }, { 19533, 10, -4 }, { 50526, 10, -4 }, { 57044, 10, -4 }, { -42539, 10, -4 }, { -49046, 10, -4 }, { -11782, 10, -4 }, { -30861, 10, -4 }, { 25568, 10, -4 }, { 31756, 10, -4 }, { 65872, 10, -4 }, { -57266, 10, -4 }, { -22891, 10, -4 }, { -41868, 10, -4 }, { -37975, 10, -4 } }, y { { 9822, 10, -4 }, { -907, 10, -4 }, { 34516, 10, -4 }, { -2577, 10, -4 }, { -12593, 10, -4 }, { -15524, 10, -4 }, { -21859, 10, -4 }, { 10958, 10, -4 }, { -14251, 10, -4 }, { -20957, 10, -4 }, { 7688, 10, -4 }, { 16985, 10, -4 }, { -11494, 10, -4 }, { -18596, 10, -4 }, { -27138, 10, -4 }, { -20054, 10, -4 }, { 20247, 10, -4 }, { 1321, 10, -3 }, { -13098, 10, -4 }, { -20198, 10, -4 }, { -3242, 10, -3 }, { -25336, 10, -4 }, { 15395, 10, -4 }, { 26715, 10, -4 }, { 31833, 10, -4 }, { 2511, 10, -3 }, { -17449, 10, -4 }, { -31518, 10, -4 }, { 2406, 10, -3 }, { 35379, 10, -4 }, { 34051, 10, -4 }, { -32078, 10, -4 }, { -8091, 10, -4 }, { -20776, 10, -4 }, { -27922, 10, -4 }, { -15316, 10, -4 }, { 18685, 10, -4 }, { 6068, 10, -4 }, { -10954, 10, -4 }, { -23583, 10, -4 }, { -37232, 10, -4 }, { -24642, 10, -4 }, { 7778, 10, -4 }, { 27988, 10, -4 }, { 395, 10, -2 }, { 27462, 10, -4 }, { -18695, 10, -4 }, { -35631, 10, -4 }, { 23032, 10, -4 }, { 43161, 10, -4 }, { 40798, 10, -4 } }, z { { 21266, 10, -4 }, { 3014, 10, -4 }, { 10677, 10, -4 }, { 4661, 10, -4 }, { -1504, 10, -4 }, { 1135, 10, -4 }, { -2767, 10, -4 }, { 5581, 10, -4 }, { -4279, 10, -4 }, { 1578, 10, -4 }, { 9286, 10, -4 }, { -299, 10, -4 }, { -17011, 10, -4 }, { 5791, 10, -4 }, { 13197, 10, -4 }, { -961, 10, -3 }, { -4527, 10, -4 }, { 18185, 10, -4 }, { -19695, 10, -4 }, { 3106, 10, -4 }, { 13628, 10, -4 }, { -9178, 10, -4 }, { -13743, 10, -4 }, { 4745, 10, -4 }, { -1479, 10, -4 }, { 20218, 10, -4 }, { -9637, 10, -4 }, { 2442, 10, -4 }, { -2268, 10, -3 }, { -4194, 10, -4 }, { -17906, 10, -4 }, { -6132, 10, -4 }, { -24953, 10, -4 }, { 15772, 10, -4 }, { 22009, 10, -4 }, { -18768, 10, -4 }, { -14513, 10, -4 }, { 26271, 10, -4 }, { -29614, 10, -4 }, { 10937, 10, -4 }, { 22674, 10, -4 }, { -17891, 10, -4 }, { -17866, 10, -4 }, { 15355, 10, -4 }, { -8991, 10, -4 }, { 29896, 10, -4 }, { -11727, 10, -4 }, { 2777, 10, -4 }, { -33357, 10, -4 }, { -482, 10, -4 }, { -24865, 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 "00C9C14000000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1219798, 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 { 40599, 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 { "10165383 225 18046074748426930301", "11578080 2 18408042905849590260", "12788726 201 17825928580308718801", "13140716 1 18343309162320104947", "13149001 5 18270113505144288452", "13540713 4 18271513265319721648", "13690498 29 18340503221942879414", "13911987 19 17976267832915211780", "14790565 3 17690846661986881000", "15081414 286 18122349249030524227", "15219462 58 17240480342470984712", "15484559 13 17620737402811231669", "15664445 248 17758128368112810965", "15775530 1 18339631313136925848", "20600515 1 18127130776107650560", "20691752 17 18115882964600946683", "20739085 24 17471575898576904913", "20775438 99 18051938581492228381", "21285901 2 18122607604018893871", "21703447 108 18339071713511300714", "22182313 1 18271793653732892786", "229495 10 17915449704413205629", "23559900 14 18410848897471199483", "25223398 141 18041565728919785677", "3178227 256 18122641452899325225", "3380486 145 18194986049003844186", "350125 39 18341337776768697608", "460360 51 18408036312995221248", "508706 21 18335691724309342804", "59554788 170 18267871755517471071", "59755656 215 18125442153748797360", "70251023 43 18342461481890132555", "7399639 24 18053092119382342216", "9981440 41 16981472846513211088" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 62213, 10, -2 }, { 948, 10, -2 }, { 534, 10, -2 }, { 185, 10, -2 }, { 541, 10, -2 }, { 211, 10, -2 }, { -11, 10, -2 }, { -569, 10, -2 }, { -231, 10, -2 }, { -471, 10, -2 }, { 11, 10, -2 }, { 21, 10, -2 }, { 8, 10, -1 }, { 318, 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 { 1404713, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3276, 10, -1 } } } } }, 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 "2010.05.05" }, value ivec { 1, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "51", "1 -0.57", "10 0.05", "11 0.57", "12 0.09", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 0.33", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 0.16", "26 0.16", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.62", "30 -0.15", "31 -0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.24", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.2", "50 0.15", "51 0.15", "6 -0.05", "7 -0.15", "8 -0.02", "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 { "8", "1 1 acceptor", "1 2 cation", "1 3 acceptor", "5 2 4 5 6 7 rings", "6 10 15 16 21 22 28 rings", "6 12 23 24 29 30 31 rings", "6 3 8 17 18 25 26 rings", "6 9 13 14 19 20 27 rings" } } }, count { heavy-atom 31, 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 1 } } }