PC-Compounds ::= { { id { id cid 6921600 }, 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 }, element { o, o, o, n, 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 }, charge { { aid 4, value 1 } } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 14, 14 }, aid2 { 7, 30, 13, 32, 15, 33, 5, 6, 16, 17, 9, 10, 18, 7, 19, 20, 8, 21, 11, 12, 22, 23, 24, 25, 26, 27, 13, 28, 14, 29, 15, 15, 31 }, order { 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, single, double, single, double, single, single } }, stereo { tetrahedral { center 7, above 1, top 8, bottom 6, below 21, parity counterclockwise, type tetrahedral } }, 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 }, conformers { { x { { 9083, 10, -4 }, { -2975, 10, -3 }, { -46667, 10, -4 }, { 30739, 10, -4 }, { 40972, 10, -4 }, { 16716, 10, -4 }, { 7132, 10, -4 }, { -7282, 10, -4 }, { 54715, 10, -4 }, { 39507, 10, -4 }, { -11883, 10, -4 }, { -15572, 10, -4 }, { -25178, 10, -4 }, { -28865, 10, -4 }, { -33667, 10, -4 }, { 32453, 10, -4 }, { 31901, 10, -4 }, { 39037, 10, -4 }, { 15197, 10, -4 }, { 15583, 10, -4 }, { 9252, 10, -4 }, { 62519, 10, -4 }, { 56856, 10, -4 }, { 55485, 10, -4 }, { 48009, 10, -4 }, { 39191, 10, -4 }, { 30553, 10, -4 }, { -5417, 10, -4 }, { -11946, 10, -4 }, { 2065, 10, -4 }, { -35429, 10, -4 }, { -39409, 10, -4 }, { -47666, 10, -4 } }, y { { 9315, 10, -4 }, { -21923, 10, -4 }, { -3002, 10, -4 }, { 4678, 10, -4 }, { -3593, 10, -4 }, { 541, 10, -4 }, { 10043, 10, -4 }, { 6516, 10, -4 }, { 2103, 10, -4 }, { -17993, 10, -4 }, { -6185, 10, -4 }, { 16064, 10, -4 }, { -9438, 10, -4 }, { 12812, 10, -4 }, { 62, 10, -4 }, { 4533, 10, -4 }, { 14499, 10, -4 }, { -2794, 10, -4 }, { 652, 10, -4 }, { -9609, 10, -4 }, { 20369, 10, -4 }, { -3584, 10, -4 }, { 1758, 10, -4 }, { 12531, 10, -4 }, { -23972, 10, -4 }, { -18769, 10, -4 }, { -2276, 10, -3 }, { -13633, 10, -4 }, { 26023, 10, -4 }, { 14505, 10, -4 }, { 20255, 10, -4 }, { -2173, 10, -3 }, { -12627, 10, -4 } }, z { { -18663, 10, -4 }, { -4909, 10, -4 }, { 641, 10, -3 }, { -58, 10, -4 }, { 6903, 10, -4 }, { 2611, 10, -4 }, { -4545, 10, -4 }, { -162, 10, -3 }, { 3774, 10, -4 }, { 2255, 10, -4 }, { -465, 10, -3 }, { 4018, 10, -4 }, { -1958, 10, -4 }, { 6709, 10, -4 }, { 3724, 10, -4 }, { -10214, 10, -4 }, { 2808, 10, -4 }, { 1766, 10, -3 }, { 13459, 10, -4 }, { -1264, 10, -4 }, { -1515, 10, -4 }, { 8941, 10, -4 }, { -6966, 10, -4 }, { 7036, 10, -4 }, { 5733, 10, -4 }, { -8669, 10, -4 }, { 6364, 10, -4 }, { -9201, 10, -4 }, { 6387, 10, -4 }, { -22955, 10, -4 }, { 11136, 10, -4 }, { -5868, 10, -4 }, { 719, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "00699D8000000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 358254, 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 { 40603, 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 { "10616163 171 18341894129911503598", "11543360 7 11314321541860726784", "12119455 92 16056876909993000421", "12251169 10 18343864420219414920", "124424 183 17632290168493593473", "13214271 11 14117799132991995857", "13675066 3 18260551134311666921", "14123260 362 11311767436436812450", "14252887 29 18113902633186218578", "14341114 176 18202287996213363512", "15219456 202 17059786511293902188", "16945 1 18129119925749392621", "17804303 29 18343023267874962536", "17834072 33 18335986449946035172", "1813 80 17603595084383680718", "18186145 218 13262402150567229676", "19422 9 18408886239572542440", "200 152 16298380249983448192", "20281475 54 18408599254337543806", "20361792 2 17240483598150789268", "204376 136 14692567741042395284", "20645464 45 17346602967406350109", "20671657 53 16008748000764450980", "20871999 31 11891326569679032631", "21524375 3 11384115250015512412", "21650355 55 18272650177522853913", "21673915 165 18411134736546438338", "22079108 93 12751232644941451311", "22485316 2 18335415743038681400", "2297311 6 17988374706252634180", "232386 152 18411705421387280557", "23402539 116 17989198236346206317", "23559900 14 18342165722073267512", "2748010 2 17982477918282277461", "42 15 18410577270854186760", "77779 3 18343300349717132600" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 2861, 10, -1 }, { 963, 10, -2 }, { 164, 10, -2 }, { 94, 10, -2 }, { 857, 10, -2 }, { 56, 10, -2 }, { 3, 10, -1 }, { 228, 10, -2 }, { -27, 10, -1 }, { -7, 10, -1 }, { 8, 10, -2 }, { 6, 10, -2 }, { -19, 10, -2 }, { -57, 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 { 579412, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1683, 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 "2012.02.08" }, value ivec { 1, 24, 33, 32, 22, 9, 10, 27, 29, 6, 12, 31, 21, 11, 34, 30, 18, 26, 28, 23, 4, 20, 2, 13, 8, 15, 25, 5, 14, 7, 19, 17, 3, 16 } } } } }, 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 -0.68", "11 -0.15", "12 -0.15", "13 0.08", "14 -0.15", "15 0.08", "16 0.45", "17 0.45", "2 -0.53", "28 0.15", "29 0.15", "3 -0.53", "30 0.4", "31 0.15", "32 0.45", "33 0.45", "4 -0.91", "5 0.5", "6 0.5", "7 0.42", "8 -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 { 4, 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 1 donor", "1 2 donor", "1 3 donor", "1 4 cation", "1 4 donor", "3 5 9 10 hydrophobe", "6 8 11 12 13 14 15 rings" } } }, count { heavy-atom 15, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 10 } } }