PC-Compounds ::= { { id { id cid 6441116 }, 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 }, element { o, o, o, 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, 2, 2, 3, 4, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 18, 19, 20, 20, 20 }, aid2 { 17, 18, 19, 19, 5, 6, 10, 11, 8, 12, 21, 7, 22, 23, 9, 24, 25, 9, 13, 26, 27, 28, 29, 30, 31, 32, 33, 14, 34, 35, 36, 37, 15, 38, 16, 17, 18, 39, 40, 41, 20, 42, 43, 44 }, order { double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 5, above 4, top 8, bottom 12, below 21, parity any, type tetrahedral }, planar { left 14, ltop 12, lbottom 38, right 15, rtop 16, rbottom 17, parity same, type planar }, planar { left 16, ltop 15, lbottom 39, right 18, rtop 41, rbottom 2, 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 }, conformers { { x { { 10775, 10, -4 }, { 37009, 10, -4 }, { 44412, 10, -4 }, { -34993, 10, -4 }, { -2387, 10, -3 }, { -29455, 10, -4 }, { -22563, 10, -4 }, { -17099, 10, -4 }, { -11773, 10, -4 }, { -40513, 10, -4 }, { -46909, 10, -4 }, { -13176, 10, -4 }, { -16155, 10, -4 }, { -3658, 10, -4 }, { 9694, 10, -4 }, { 17313, 10, -4 }, { 16447, 10, -4 }, { 30538, 10, -4 }, { 43721, 10, -4 }, { 50255, 10, -4 }, { -2891, 10, -3 }, { -3755, 10, -3 }, { -22247, 10, -4 }, { -18064, 10, -4 }, { -30009, 10, -4 }, { -7936, 10, -4 }, { -3295, 10, -4 }, { -33093, 10, -4 }, { -43734, 10, -4 }, { -49176, 10, -4 }, { -4398, 10, -3 }, { -51408, 10, -4 }, { -54743, 10, -4 }, { -8252, 10, -4 }, { -17924, 10, -4 }, { -20117, 10, -4 }, { -11387, 10, -4 }, { -857, 10, -3 }, { 11892, 10, -4 }, { 27224, 10, -4 }, { 37508, 10, -4 }, { 55787, 10, -4 }, { 42631, 10, -4 }, { 57289, 10, -4 } }, y { { 39191, 10, -4 }, { -7857, 10, -4 }, { -10228, 10, -4 }, { -5278, 10, -4 }, { 4503, 10, -4 }, { -19717, 10, -4 }, { -24765, 10, -4 }, { -1107, 10, -4 }, { -15157, 10, -4 }, { -894, 10, -4 }, { -514, 10, -3 }, { 7945, 10, -4 }, { 5914, 10, -4 }, { 18249, 10, -4 }, { 17117, 10, -4 }, { 5229, 10, -4 }, { 2883, 10, -3 }, { 3686, 10, -4 }, { -13999, 10, -4 }, { -26522, 10, -4 }, { 13927, 10, -4 }, { -26641, 10, -4 }, { -20188, 10, -4 }, { -34566, 10, -4 }, { -26342, 10, -4 }, { -18759, 10, -4 }, { -1531, 10, -3 }, { -2045, 10, -4 }, { 9576, 10, -4 }, { -6973, 10, -4 }, { -7942, 10, -4 }, { 4842, 10, -4 }, { -12114, 10, -4 }, { -1062, 10, -4 }, { 12521, 10, -4 }, { 15983, 10, -4 }, { 1752, 10, -4 }, { 27528, 10, -4 }, { -3261, 10, -4 }, { 27787, 10, -4 }, { 11082, 10, -4 }, { -31281, 10, -4 }, { -33484, 10, -4 }, { -24058, 10, -4 } }, z { { 577, 10, -3 }, { -9626, 10, -4 }, { 12325, 10, -4 }, { -5321, 10, -4 }, { -225, 10, -4 }, { -6613, 10, -4 }, { 6094, 10, -4 }, { 12189, 10, -4 }, { 11034, 10, -4 }, { -19043, 10, -4 }, { 4571, 10, -4 }, { -10709, 10, -4 }, { 23587, 10, -4 }, { -5413, 10, -4 }, { -3941, 10, -4 }, { -7397, 10, -4 }, { 2491, 10, -4 }, { -61, 10, -2 }, { 697, 10, -4 }, { -437, 10, -3 }, { 2425, 10, -4 }, { -9254, 10, -4 }, { -14878, 10, -4 }, { 4119, 10, -4 }, { 1399, 10, -3 }, { 20655, 10, -4 }, { 4101, 10, -4 }, { -27011, 10, -4 }, { -18846, 10, -4 }, { -2191, 10, -3 }, { 14734, 10, -4 }, { 5115, 10, -4 }, { 1389, 10, -4 }, { -14422, 10, -4 }, { -1947, 10, -3 }, { 24361, 10, -4 }, { 32398, 10, -4 }, { -249, 10, -3 }, { -11434, 10, -4 }, { 4366, 10, -4 }, { -2439, 10, -4 }, { 3779, 10, -4 }, { -7952, 10, -4 }, { -12363, 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 "0062489C00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 482733, 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 { 20297, 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 { "10498660 4 9871462102063818690", "10670039 82 11239725227373055554", "10764073 3 17462323229425223699", "107951 10 15647058114462848571", "12363563 72 18411705353047488702", "12553582 1 18339100210798358598", "12633257 1 18341065054835219655", "12788726 201 18190178984541344434", "13533116 47 18268151036298091023", "13544592 145 18260537948909885037", "14341114 328 14979947090999584662", "14866123 147 17907862803545968144", "16752209 62 17896315814483602146", "18186145 218 18042114509691688213", "18222031 100 17989207040770525396", "192875 21 18202285809600093407", "20645477 70 18186807993491219622", "20671657 53 18412546534866186589", "20832881 197 18408325458546275569", "21069387 34 18272367615855808821", "21250096 35 18409730651617993502", "23419403 2 17559083576199433209", "23559900 14 18261669393640904396", "3004659 81 17967535645296969862", "3027735 51 18121215376957712919", "394222 165 17128733805996508080", "463206 1 18335138678756949034", "5161694 15 17967808392414539439", "9709674 26 18118961636140283943" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 39398, 10, -2 }, { 915, 10, -2 }, { 322, 10, -2 }, { 154, 10, -2 }, { 706, 10, -2 }, { 17, 10, -1 }, { 42, 10, -2 }, { -723, 10, -2 }, { -154, 10, -2 }, { 277, 10, -2 }, { 41, 10, -2 }, { -11, 10, -1 }, { 4, 10, -2 }, { 28, 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 { 788944, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2293, 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 "2012.02.08" }, value ivec { 1, 17, 40, 151, 104, 127, 153, 85, 120, 86, 16, 36, 84, 126, 93, 136, 67, 90, 107, 113, 108, 76, 22, 56, 92, 139, 46, 32, 105, 60, 114, 112, 33, 6, 50, 99, 71, 61, 28, 70, 124, 101, 135, 57, 19, 140, 102, 149, 131, 62, 130, 41, 74, 29, 150, 148, 53, 25, 12, 88, 68, 10, 4, 44, 137, 78, 116, 106, 142, 145, 65, 11, 75, 30, 23, 96, 98, 87, 83, 77, 24, 134, 79, 42, 48, 52, 144, 73, 97, 143, 64, 146, 47, 121, 110, 118, 7, 100, 8, 34, 109, 9, 89, 152, 55, 69, 5, 128, 43, 117, 72, 35, 91, 2, 59, 51, 27, 18, 132, 13, 45, 3, 49, 94, 133, 82, 125, 31, 138, 119, 115, 103, 123, 129, 81, 111, 63, 20, 122, 54, 39, 66, 21, 58, 141, 147, 14, 26, 95, 37, 80, 38, 15 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "21", "1 -0.57", "12 0.14", "13 -0.3", "14 -0.29", "15 0.01", "16 -0.15", "17 0.5", "18 -0.07", "19 0.66", "2 -0.23", "20 0.06", "3 -0.57", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "40 0.06", "41 0.15", "5 0.14", "8 -0.28", "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 { 7, 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 { "4", "1 1 acceptor", "1 3 acceptor", "3 4 10 11 hydrophobe", "6 4 5 6 7 8 9 rings" } } }, count { heavy-atom 20, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 2, bond-chiral-def 2, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }