PC-Compounds ::= { { id { id cid 45082514 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19 }, element { s, o, o, o, n, c, c, c, c, c, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9 }, aid2 { 7, 8, 9, 18, 10, 19, 10, 6, 7, 15, 8, 10, 11, 9, 12, 13, 14, 16, 17 }, order { single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 6, above 5, top 8, bottom 10, below 11, parity clockwise, type tetrahedral }, tetrahedral { center 7, above 1, top 5, bottom 9, below 12, parity clockwise, 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 }, conformers { { x { { -12928, 10, -4 }, { -37643, 10, -4 }, { 3197, 10, -3 }, { 23619, 10, -4 }, { -1251, 10, -4 }, { 8914, 10, -4 }, { -14244, 10, -4 }, { 4962, 10, -4 }, { -2541, 10, -3 }, { 22012, 10, -4 }, { 9613, 10, -4 }, { -16439, 10, -4 }, { 7169, 10, -4 }, { 986, 10, -3 }, { -3, 10, -4 }, { -23683, 10, -4 }, { -26339, 10, -4 }, { -44603, 10, -4 }, { 40664, 10, -4 } }, y { { -15624, 10, -4 }, { 2148, 10, -4 }, { -5768, 10, -4 }, { 14509, 10, -4 }, { 8002, 10, -4 }, { -2428, 10, -4 }, { 1452, 10, -4 }, { -14498, 10, -4 }, { 8938, 10, -4 }, { 3269, 10, -4 }, { -4922, 10, -4 }, { 752, 10, -4 }, { -13121, 10, -4 }, { -23658, 10, -4 }, { 15586, 10, -4 }, { 9567, 10, -4 }, { 19122, 10, -4 }, { 7169, 10, -4 }, { -2217, 10, -4 } }, z { { -1659, 10, -4 }, { -316, 10, -4 }, { 1716, 10, -4 }, { -4502, 10, -4 }, { 2418, 10, -4 }, { 4388, 10, -4 }, { 4536, 10, -4 }, { -3994, 10, -4 }, { -2602, 10, -4 }, { 16, 10, -4 }, { 15061, 10, -4 }, { 15256, 10, -4 }, { -14633, 10, -4 }, { -561, 10, -4 }, { 9111, 10, -4 }, { -1341, 10, -3 }, { 1329, 10, -4 }, { -4886, 10, -4 }, { -1118, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.01.29" }, value sval "02AFE79200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 102084, 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 { 40652, 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 { "10219947 1 18334297552403131613", "11062470 55 11959726075340259043", "12897270 3 18413671296712041245", "12932764 1 17986960849920286562", "13380535 76 18412824672832922551", "14325111 11 18410573998247447073", "14390081 3 18409166614779402865", "15775835 57 18334862765730594996", "16945 1 18340497668185817354", "20653085 51 18334584576313954472", "21028194 46 18412824677006063825", "21040471 1 18342452651346869658", "21293036 1 18201718474706634949", "23235685 24 18342733001295187379", "23402539 116 18201707427913794685", "23402655 69 18199454490804266237", "23552423 10 18335419123115029506", "2748010 2 18198061580389058778", "3248919 1 17346330309744128216", "5084963 1 18272368633488757568", "528862 383 18190452766641336443" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 18706, 10, -2 }, { 474, 10, -2 }, { 149, 10, -2 }, { 68, 10, -2 }, { 82, 10, -2 }, { 37, 10, -2 }, { 0, 10, 0 }, { -118, 10, -2 }, { -22, 10, -2 }, { 1, 10, -2 }, { -21, 10, -2 }, { 0, 10, 0 }, { 1, 10, -2 }, { -12, 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 { 357285, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1159, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.01.29" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.05.05" }, value ivec { 1, 10, 5, 8, 4, 9, 3, 11, 2, 7, 6 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "13", "1 -0.46", "10 0.66", "15 0.36", "18 0.4", "19 0.5", "2 -0.68", "3 -0.65", "4 -0.57", "5 -0.9", "6 0.33", "7 0.5", "8 0.23", "9 0.28" } }, { 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 { 3, 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 2 acceptor", "1 2 donor", "1 3 acceptor", "1 4 acceptor", "1 5 cation", "1 5 donor", "3 3 4 10 anion", "5 1 5 6 7 8 rings" } } }, count { heavy-atom 10, atom-chiral 2, atom-chiral-def 2, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }