PC-Compounds ::= { { id { id cid 70690264 }, 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, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62 }, element { o, o, o, o, 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, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 5, 5, 5, 5, 6, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 14, 14, 15, 15, 15, 16, 16, 17, 17, 18, 18, 19, 20, 21, 21, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29, 29 }, aid2 { 14, 16, 19, 57, 20, 30, 62, 7, 8, 31, 32, 9, 10, 33, 34, 11, 35, 36, 12, 37, 38, 13, 39, 40, 14, 41, 42, 15, 43, 44, 13, 45, 46, 47, 48, 49, 50, 51, 17, 18, 19, 20, 21, 52, 22, 23, 22, 53, 54, 24, 55, 25, 56, 26, 27, 28, 58, 29, 59, 30, 60, 30, 61 }, order { single, single, single, single, 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, double, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, double, single, single, double, single, single, single, double, single, single, single, double, single, double, single, single, single } }, stereo { planar { left 12, ltop 8, lbottom 45, right 13, rtop 9, rbottom 46, parity same, type planar }, planar { left 23, ltop 20, lbottom 55, right 24, rtop 56, rbottom 25, parity opposite, type planar } }, 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, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62 }, conformers { { x { { 19974, 10, -4 }, { 42196, 10, -4 }, { 18832, 10, -4 }, { -54457, 10, -4 }, { -25106, 10, -4 }, { -3371, 10, -4 }, { -10633, 10, -4 }, { -3114, 10, -3 }, { -18304, 10, -4 }, { 3386, 10, -4 }, { -4802, 10, -4 }, { -30753, 10, -4 }, { -2503, 10, -3 }, { 18278, 10, -4 }, { 9264, 10, -4 }, { 31014, 10, -4 }, { 3082, 10, -3 }, { 42563, 10, -4 }, { 42175, 10, -4 }, { 18743, 10, -4 }, { 53917, 10, -4 }, { 53724, 10, -4 }, { 6136, 10, -4 }, { -5268, 10, -4 }, { -18161, 10, -4 }, { -20301, 10, -4 }, { -28221, 10, -4 }, { -32499, 10, -4 }, { -40419, 10, -4 }, { -42558, 10, -4 }, { -25738, 10, -4 }, { -3136, 10, -3 }, { 1671, 10, -4 }, { -2087, 10, -4 }, { -4246, 10, -4 }, { -992, 10, -3 }, { -41617, 10, -4 }, { -25992, 10, -4 }, { -23371, 10, -4 }, { -19444, 10, -4 }, { -1391, 10, -4 }, { 1962, 10, -4 }, { -4703, 10, -4 }, { -11338, 10, -4 }, { -35451, 10, -4 }, { -25096, 10, -4 }, { 23236, 10, -4 }, { 2234, 10, -3 }, { 9393, 10, -4 }, { 16139, 10, -4 }, { 13, 10, -1 }, { 43279, 10, -4 }, { 62935, 10, -4 }, { 62607, 10, -4 }, { 6912, 10, -4 }, { -5456, 10, -4 }, { 3357, 10, -3 }, { -12833, 10, -4 }, { -26725, 10, -4 }, { -34125, 10, -4 }, { -48176, 10, -4 }, { -6023, 10, -3 } }, y { { -10472, 10, -4 }, { 24774, 10, -4 }, { 7978, 10, -4 }, { 29069, 10, -4 }, { -15688, 10, -4 }, { -26281, 10, -4 }, { -20404, 10, -4 }, { -1824, 10, -3 }, { -28232, 10, -4 }, { -16665, 10, -4 }, { -18516, 10, -4 }, { -32702, 10, -4 }, { -37152, 10, -4 }, { -15307, 10, -4 }, { -24092, 10, -4 }, { -2704, 10, -4 }, { 7222, 10, -4 }, { -4856, 10, -4 }, { 14998, 10, -4 }, { 9466, 10, -4 }, { 2921, 10, -4 }, { 12848, 10, -4 }, { 13306, 10, -4 }, { 1519, 10, -3 }, { 18813, 10, -4 }, { 16508, 10, -4 }, { 24559, 10, -4 }, { 19952, 10, -4 }, { 28004, 10, -4 }, { 25701, 10, -4 }, { -4985, 10, -4 }, { -2071, 10, -3 }, { -36022, 10, -4 }, { -22535, 10, -4 }, { -1507, 10, -3 }, { -3105, 10, -3 }, { -14998, 10, -4 }, { -1171, 10, -3 }, { -18571, 10, -4 }, { -32914, 10, -4 }, { -6843, 10, -4 }, { -20195, 10, -4 }, { -783, 10, -3 }, { -23396, 10, -4 }, { -39886, 10, -4 }, { -47822, 10, -4 }, { -25032, 10, -4 }, { -8366, 10, -4 }, { -34885, 10, -4 }, { -19353, 10, -4 }, { -22299, 10, -4 }, { -12674, 10, -4 }, { 1203, 10, -4 }, { 18863, 10, -4 }, { 14627, 10, -4 }, { 14043, 10, -4 }, { 25253, 10, -4 }, { 11921, 10, -4 }, { 26428, 10, -4 }, { 18098, 10, -4 }, { 32476, 10, -4 }, { 32912, 10, -4 } }, z { { -1062, 10, -3 }, { 13332, 10, -4 }, { 21712, 10, -4 }, { -1444, 10, -3 }, { 19389, 10, -4 }, { -16954, 10, -4 }, { 21264, 10, -4 }, { 5535, 10, -4 }, { -19776, 10, -4 }, { -26739, 10, -4 }, { 35287, 10, -4 }, { 1532, 10, -4 }, { -9751, 10, -4 }, { -23875, 10, -4 }, { 36801, 10, -4 }, { -8239, 10, -4 }, { 1558, 10, -4 }, { -1576, 10, -3 }, { 3833, 10, -4 }, { 9419, 10, -4 }, { -13486, 10, -4 }, { -3689, 10, -4 }, { 2232, 10, -4 }, { 9035, 10, -4 }, { 2889, 10, -4 }, { -10701, 10, -4 }, { 10657, 10, -4 }, { -16523, 10, -4 }, { 4835, 10, -4 }, { -8755, 10, -4 }, { 21645, 10, -4 }, { 26889, 10, -4 }, { -17364, 10, -4 }, { -6762, 10, -4 }, { 14145, 10, -4 }, { 18739, 10, -4 }, { 5636, 10, -4 }, { -153, 10, -3 }, { -20724, 10, -4 }, { -29644, 10, -4 }, { -25921, 10, -4 }, { -37015, 10, -4 }, { 37736, 10, -4 }, { 42613, 10, -4 }, { 8199, 10, -4 }, { -11805, 10, -4 }, { -24866, 10, -4 }, { -31344, 10, -4 }, { 3498, 10, -3 }, { 29729, 10, -4 }, { 46929, 10, -4 }, { -23262, 10, -4 }, { -1929, 10, -3 }, { -1962, 10, -4 }, { -8498, 10, -4 }, { 19845, 10, -4 }, { 17756, 10, -4 }, { -17095, 10, -4 }, { 21262, 10, -4 }, { -27106, 10, -4 }, { 10994, 10, -4 }, { -762, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "0436A5D800000003" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 695564, 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 { 45671, 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 { "10675989 125 17478900380794939792", "10688039 33 18052255386337594231", "107951 10 18113909221212558299", "12156800 1 17841673479602537223", "12597179 24 18340491058610846733", "12655364 131 16696978328069679718", "12788726 201 18047737471631367290", "13402501 40 18130793390783647127", "144659 39 18340199709346242610", "14747281 78 16886107466146349613", "15219462 58 17969776583143333456", "16993438 75 18201432623121678055", "17980427 23 15141259701996624557", "22121540 332 15867151630255134582", "238 59 17845093961006458414", "27425 322 17967541168124045132", "35225 105 18187353316756595935", "4058900 60 18053674576808294373", "469060 322 18125731329401461934", "6669772 16 18190184481487988859" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 59391, 10, -2 }, { 954, 10, -2 }, { 462, 10, -2 }, { 321, 10, -2 }, { 718, 10, -2 }, { 129, 10, -2 }, { -205, 10, -2 }, { -739, 10, -2 }, { 315, 10, -2 }, { -66, 10, -1 }, { 34, 10, -2 }, { 3, 10, -2 }, { 297, 10, -2 }, { 168, 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 { 1221896, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 341, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 3, 69, 126, 67, 102, 95, 134, 29, 6, 40, 96, 83, 8, 113, 94, 101, 78, 21, 39, 44, 99, 23, 136, 1, 18, 68, 13, 79, 4, 97, 129, 59, 58, 5, 28, 131, 63, 56, 133, 41, 32, 122, 54, 92, 116, 117, 108, 2, 72, 42, 12, 47, 121, 53, 50, 60, 135, 88, 132, 24, 104, 111, 31, 86, 91, 20, 84, 98, 37, 80, 36, 27, 64, 43, 106, 46, 71, 62, 75, 26, 52, 33, 103, 22, 89, 66, 57, 73, 45, 11, 49, 118, 74, 110, 70, 87, 128, 7, 114, 15, 30, 17, 76, 55, 127, 77, 9, 93, 48, 35, 125, 34, 85, 14, 107, 65, 112, 16, 25, 100, 38, 120, 10, 115, 51, 105, 82, 90, 119, 130, 61, 123, 19, 109, 124, 81 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "37", "1 -0.36", "12 -0.29", "13 -0.29", "14 0.28", "16 0.08", "17 0.09", "18 -0.15", "19 0.08", "2 -0.53", "20 0.47", "21 -0.15", "22 -0.15", "23 -0.14", "24 -0.18", "25 0.03", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.57", "30 0.08", "4 -0.53", "45 0.15", "46 0.15", "52 0.15", "53 0.15", "54 0.15", "55 0.15", "56 0.15", "57 0.45", "58 0.15", "59 0.15", "60 0.15", "61 0.15", "62 0.45", "8 0.14", "9 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 { 13, 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 { "9", "1 1 acceptor", "1 15 hydrophobe", "1 2 donor", "1 3 acceptor", "1 4 donor", "4 6 9 10 13 hydrophobe", "5 5 7 8 11 12 hydrophobe", "6 16 17 18 19 21 22 rings", "6 25 26 27 28 29 30 rings" } } }, count { heavy-atom 30, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 2, bond-chiral-def 2, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 24 } } }