PC-Compounds ::= { { id { id cid 2212317 }, 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 }, element { s, o, o, o, o, o, n, n, n, 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 } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 3, 4, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 15, 15, 17, 18, 18, 19, 19, 20, 20, 21, 21, 21, 22, 23, 23, 23, 24, 24, 24, 25, 25, 25 }, aid2 { 5, 6, 9, 23, 16, 24, 14, 16, 10, 11, 14, 12, 13, 16, 17, 21, 12, 26, 27, 13, 28, 29, 30, 31, 32, 33, 15, 17, 18, 19, 20, 34, 22, 35, 22, 36, 37, 38, 39, 40, 41, 42, 43, 25, 44, 45, 46, 47, 48 }, order { double, double, 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, double, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, 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 }, conformers { { x { { -31815, 10, -4 }, { 47216, 10, -4 }, { -16145, 10, -4 }, { 49749, 10, -4 }, { -2495, 10, -3 }, { -39158, 10, -4 }, { 3455, 10, -4 }, { 2863, 10, -3 }, { -20878, 10, -4 }, { 10458, 10, -4 }, { 12291, 10, -4 }, { 19883, 10, -4 }, { 21757, 10, -4 }, { -10352, 10, -4 }, { -18879, 10, -4 }, { 42483, 10, -4 }, { -23894, 10, -4 }, { -21932, 10, -4 }, { -31981, 10, -4 }, { -3002, 10, -3 }, { -13754, 10, -4 }, { -35044, 10, -4 }, { -43271, 10, -4 }, { 61355, 10, -4 }, { 64794, 10, -4 }, { 16129, 10, -4 }, { 3512, 10, -4 }, { 6511, 10, -4 }, { 17958, 10, -4 }, { 25651, 10, -4 }, { 1422, 10, -3 }, { 16134, 10, -4 }, { 28959, 10, -4 }, { -18074, 10, -4 }, { -35961, 10, -4 }, { -32402, 10, -4 }, { -927, 10, -3 }, { -20519, 10, -4 }, { -5649, 10, -4 }, { -4133, 10, -3 }, { -50838, 10, -4 }, { -48113, 10, -4 }, { -38056, 10, -4 }, { 66585, 10, -4 }, { 64356, 10, -4 }, { 75546, 10, -4 }, { 61678, 10, -4 }, { 59487, 10, -4 } }, y { { 20088, 10, -4 }, { -2786, 10, -4 }, { 3934, 10, -4 }, { 13187, 10, -4 }, { 32876, 10, -4 }, { 15924, 10, -4 }, { -3234, 10, -4 }, { 4821, 10, -4 }, { 7657, 10, -4 }, { -1181, 10, -3 }, { 4778, 10, -4 }, { -3497, 10, -4 }, { 13152, 10, -4 }, { -2783, 10, -4 }, { -10868, 10, -4 }, { 5683, 10, -4 }, { -5711, 10, -4 }, { -23925, 10, -4 }, { -13633, 10, -4 }, { -31845, 10, -4 }, { 9394, 10, -4 }, { -267, 10, -2 }, { 2021, 10, -3 }, { -2505, 10, -4 }, { -12406, 10, -4 }, { -19178, 10, -4 }, { -17305, 10, -4 }, { 11268, 10, -4 }, { -2219, 10, -4 }, { -10059, 10, -4 }, { 3401, 10, -4 }, { 20729, 10, -4 }, { 18375, 10, -4 }, { -28047, 10, -4 }, { -985, 10, -3 }, { -42021, 10, -4 }, { 19356, 10, -4 }, { 798, 10, -3 }, { 2093, 10, -4 }, { -32873, 10, -4 }, { 27798, 10, -4 }, { 10482, 10, -4 }, { 22896, 10, -4 }, { -5221, 10, -4 }, { 7576, 10, -4 }, { -12451, 10, -4 }, { -22511, 10, -4 }, { -993, 10, -3 } }, z { { -46, 10, -2 }, { -7816, 10, -4 }, { 23925, 10, -4 }, { 8341, 10, -4 }, { -4772, 10, -4 }, { 7201, 10, -4 }, { 13405, 10, -4 }, { 3449, 10, -4 }, { -9449, 10, -4 }, { 3737, 10, -4 }, { 21891, 10, -4 }, { -4922, 10, -4 }, { 13341, 10, -4 }, { 15406, 10, -4 }, { 6603, 10, -4 }, { 1852, 10, -4 }, { -5339, 10, -4 }, { 10412, 10, -4 }, { -1349, 10, -3 }, { 2261, 10, -4 }, { -22417, 10, -4 }, { -9689, 10, -4 }, { -18233, 10, -4 }, { -10086, 10, -4 }, { -21009, 10, -4 }, { 9552, 10, -4 }, { -2644, 10, -4 }, { 28541, 10, -4 }, { 28148, 10, -4 }, { -11492, 10, -4 }, { -11264, 10, -4 }, { 775, 10, -3 }, { 19713, 10, -4 }, { 19701, 10, -4 }, { -22864, 10, -4 }, { 5218, 10, -4 }, { -22933, 10, -4 }, { -30886, 10, -4 }, { -23259, 10, -4 }, { -1604, 10, -3 }, { -16078, 10, -4 }, { -19054, 10, -4 }, { -27425, 10, -4 }, { -85, 10, -3 }, { -13151, 10, -4 }, { -23005, 10, -4 }, { -18168, 10, -4 }, { -30262, 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 "0021C1DD00000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 65039, 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 { 30467, 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 18339371743047397297", "11640471 11 17097183109773701969", "12788726 201 18115006611622576779", "13675066 3 11169905079283245506", "13761468 95 17388537099781680156", "13994607 96 16515685524689222797", "14142880 1 17458896073045479341", "14251764 38 17896876762983166764", "14713325 29 18411425011778996755", "14910302 57 18271519909560521982", "15324884 4 17693633211251657163", "15475509 8 18268418205187599759", "21033650 10 18259989254148188912", "21756936 100 16805328773198236996", "22393880 68 18413105057309764234", "22620623 9 18268130111222940175", "23557571 272 18194101122542413513", "23559900 14 17988925557583597138", "23598288 3 15769233707336290163", "3610482 184 17677067758687468262", "44062 13 18342460331165269286", "46194498 28 18197493141937262932", "484985 159 17131841962460030855", "4921388 177 18411697707768402547", "5104073 3 16629978680898304778", "531348 171 18336271137511083294", "58260988 647 16414332633594418359", "59755656 520 18129113238115970273", "633830 44 16443347534017389418", "7970288 3 17060059315159560294" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 47405, 10, -2 }, { 1139, 10, -2 }, { 29, 10, -1 }, { 214, 10, -2 }, { 2176, 10, -2 }, { 32, 10, -2 }, { -9, 10, -2 }, { 16, 10, -2 }, { 673, 10, -2 }, { -495, 10, -2 }, { 54, 10, -2 }, { 37, 10, -2 }, { -25, 10, -2 }, { 183, 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 { 962909, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2773, 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 { 2, 79, 20, 86, 83, 52, 49, 41, 3, 35, 34, 28, 57, 67, 26, 37, 38, 62, 85, 47, 4, 30, 29, 89, 16, 77, 24, 44, 19, 14, 94, 78, 81, 61, 50, 98, 90, 12, 73, 54, 60, 48, 10, 39, 70, 6, 43, 55, 25, 64, 68, 74, 45, 27, 53, 63, 58, 46, 82, 36, 59, 56, 88, 91, 31, 21, 22, 42, 15, 96, 17, 65, 71, 80, 13, 66, 93, 99, 97, 9, 75, 8, 95, 87, 32, 1, 11, 5, 51, 76, 40, 84, 69, 7, 33, 23, 72, 92, 18 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "28", "1 1.33", "10 0.3", "11 0.3", "12 0.3", "13 0.3", "14 0.54", "15 0.09", "16 0.78", "17 0.2", "18 -0.15", "19 -0.15", "2 -0.43", "20 -0.15", "21 0.36", "22 -0.15", "23 0.11", "24 0.28", "3 -0.57", "34 0.15", "35 0.15", "36 0.15", "4 -0.57", "40 0.15", "5 -0.65", "6 -0.65", "7 -0.66", "8 -0.66", "9 -0.69" } }, { 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 { 82, 10, -1 } }, { 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 { "6", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "6 15 17 18 19 20 22 rings", "6 7 8 10 11 12 13 rings" } } }, count { heavy-atom 25, 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 } } }