PC-Compounds ::= { { id { id cid 33474 }, 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 }, element { o, n, n, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 3, 4, 5, 5, 6, 6, 7, 8, 9, 10, 10, 10, 11, 11, 12, 12, 12, 14, 14, 14, 15, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20 }, aid2 { 13, 4, 6, 10, 7, 13, 23, 9, 8, 12, 7, 8, 9, 11, 14, 15, 21, 22, 16, 17, 13, 24, 25, 26, 27, 28, 29, 30, 31, 18, 32, 19, 33, 20, 34, 20, 35, 36 }, order { double, single, single, single, single, single, single, double, double, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, 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 }, conformers { { x { { 31866, 10, -4 }, { 2738, 10, -4 }, { 28213, 10, -4 }, { 12421, 10, -4 }, { 2045, 10, -4 }, { 6472, 10, -4 }, { 19852, 10, -4 }, { -2165, 10, -4 }, { 2282, 10, -3 }, { -10099, 10, -4 }, { -16628, 10, -4 }, { 15748, 10, -4 }, { 25673, 10, -4 }, { 35581, 10, -4 }, { -10406, 10, -4 }, { -21101, 10, -4 }, { -25559, 10, -4 }, { -34666, 10, -4 }, { -39125, 10, -4 }, { -43679, 10, -4 }, { -17536, 10, -4 }, { -12111, 10, -4 }, { 36572, 10, -4 }, { 1683, 10, -3 }, { 18168, 10, -4 }, { 43677, 10, -4 }, { 38163, 10, -4 }, { 35135, 10, -4 }, { -3123, 10, -4 }, { -20317, 10, -4 }, { -8453, 10, -4 }, { -14155, 10, -4 }, { -2221, 10, -3 }, { -38212, 10, -4 }, { -46153, 10, -4 }, { -54244, 10, -4 } }, y { { 30168, 10, -4 }, { -16128, 10, -4 }, { 7558, 10, -4 }, { -24784, 10, -4 }, { 20079, 10, -4 }, { -2927, 10, -4 }, { -3256, 10, -4 }, { 8558, 10, -4 }, { -16851, 10, -4 }, { -21524, 10, -4 }, { 7287, 10, -4 }, { 21603, 10, -4 }, { 20337, 10, -4 }, { -22823, 10, -4 }, { -36696, 10, -4 }, { 10181, 10, -4 }, { 3228, 10, -4 }, { 9003, 10, -4 }, { 205, 10, -3 }, { 4938, 10, -4 }, { -18053, 10, -4 }, { -18384, 10, -4 }, { 593, 10, -3 }, { 31619, 10, -4 }, { 14558, 10, -4 }, { -19906, 10, -4 }, { -19445, 10, -4 }, { -33765, 10, -4 }, { -41237, 10, -4 }, { -40322, 10, -4 }, { -4038, 10, -3 }, { 13354, 10, -4 }, { 1299, 10, -4 }, { 11255, 10, -4 }, { -1038, 10, -4 }, { 4038, 10, -4 } }, z { { 3335, 10, -4 }, { -2161, 10, -4 }, { 3788, 10, -4 }, { 1254, 10, -4 }, { -7469, 10, -4 }, { -1635, 10, -4 }, { 1799, 10, -4 }, { -3458, 10, -4 }, { 3873, 10, -4 }, { -6056, 10, -4 }, { -215, 10, -4 }, { -12102, 10, -4 }, { -768, 10, -4 }, { 8192, 10, -4 }, { -5363, 10, -4 }, { 12632, 10, -4 }, { -10072, 10, -4 }, { 15656, 10, -4 }, { -7046, 10, -4 }, { 5817, 10, -4 }, { 1106, 10, -4 }, { -16313, 10, -4 }, { 9326, 10, -4 }, { -1642, 10, -3 }, { -20152, 10, -4 }, { 1424, 10, -4 }, { 18281, 10, -4 }, { 8336, 10, -4 }, { -12175, 10, -4 }, { -8299, 10, -4 }, { 4771, 10, -4 }, { 20361, 10, -4 }, { -20228, 10, -4 }, { 25671, 10, -4 }, { -14729, 10, -4 }, { 8168, 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 "000082C200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 678518, 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 { 35566, 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 { "104564 63 17761784265765605743", "10967382 1 18409160022057130316", "1100329 8 18411131455127899850", "11471102 22 18261680263886197073", "11582403 64 16450039251630493357", "11640471 11 17988936543661826625", "11680986 33 18335144223379762850", "12390115 104 17834968838169829704", "12553582 1 18049450235954275399", "12759256 9 18337676291542493071", "12788726 201 17701526545108527399", "13134695 92 18042126466305477868", "13140716 1 18336542832704277714", "13583140 156 16951383521086188017", "14022349 108 18408604747300087096", "14178342 30 18123179366944746816", "14790565 3 18267318529997690276", "14955137 171 18196671604655950626", "15279307 12 18339367494833884173", "15309172 13 18410016550363526693", "16945 1 18338794516279571598", "17138139 8 17626636622186862935", "1813 80 18054521205288367966", "19591789 44 18122906426479646310", "20157964 124 18268151951733514105", "204376 136 18191872433853321860", "20510252 161 17548696739107161456", "20645477 70 18261664888356867229", "20671657 1 18410860970940480732", "20739085 24 18192449479815282736", "21029758 27 18117562829906552662", "2255824 54 18339931419771339702", "23184049 59 18337671918965241755", "2334 1 18192710274824877302", "23419403 2 17678158430692417252", "23558518 356 17976827806857008982", "2748010 2 18263934400299273982", "4340502 62 18269285706823564273", "474 4 18412546526387125801", "58807428 26 18263911315309267016", "6443956 14 18051134683578452173", "7364860 26 18411418397618843340", "77492 1 17989203733624711797", "81228 2 17257954000255296932", "8272917 22 18268721519861740693" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 3858, 10, -1 }, { 636, 10, -2 }, { 354, 10, -2 }, { 111, 10, -2 }, { 332, 10, -2 }, { 167, 10, -2 }, { 14, 10, -2 }, { -126, 10, -2 }, { 175, 10, -2 }, { -296, 10, -2 }, { -52, 10, -2 }, { 66, 10, -2 }, { -24, 10, -2 }, { -101, 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 { 840533, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2102, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.05.05" }, value ivec { 1, 4, 3, 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 { "25", "1 -0.57", "10 0.26", "11 0.09", "12 0.31", "13 0.57", "14 0.18", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 0.31", "20 -0.15", "23 0.37", "3 -0.49", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "4 -0.71", "5 -0.7", "6 -0.24", "7 0.06", "8 0.45", "9 0.11" } }, { 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 { 24, 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 { "7", "1 1 acceptor", "1 3 donor", "1 4 acceptor", "1 5 acceptor", "5 2 4 6 7 9 rings", "6 11 16 17 18 19 20 rings", "7 3 5 6 7 8 12 13 rings" } } }, count { heavy-atom 20, 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 3 } } }