PC-Compounds ::= { { id { id cid 134340 }, 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, o, n, c, c, c, c, c, c, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 5, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10 }, aid2 { 8, 9, 11, 18, 11, 12, 19, 12, 7, 10, 8, 11, 13, 14, 15, 10, 16, 17, 12 }, order { single, single, single, single, double, single, single, double, single, double, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 7, above 6, top 8, bottom 11, below 13, parity any, 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 { { 1015, 10, -4 }, { -35198, 10, -4 }, { -21933, 10, -4 }, { 27423, 10, -4 }, { 29631, 10, -4 }, { 178, 10, -4 }, { -12, 10, -1 }, { -12887, 10, -4 }, { 12061, 10, -4 }, { 11111, 10, -4 }, { -23245, 10, -4 }, { 23845, 10, -4 }, { -1264, 10, -3 }, { -12874, 10, -4 }, { -22154, 10, -4 }, { 9344, 10, -4 }, { 22302, 10, -4 }, { -42715, 10, -4 }, { 358, 10, -2 } }, y { { -25662, 10, -4 }, { 1667, 10, -4 }, { 18823, 10, -4 }, { 4427, 10, -4 }, { 12897, 10, -4 }, { 5775, 10, -4 }, { -1798, 10, -4 }, { -1421, 10, -3 }, { -1501, 10, -3 }, { -835, 10, -4 }, { 7507, 10, -4 }, { 642, 10, -3 }, { -4081, 10, -4 }, { -11496, 10, -4 }, { -1974, 10, -3 }, { -15417, 10, -4 }, { -18709, 10, -4 }, { 7612, 10, -4 }, { 9001, 10, -4 } }, z { { 2456, 10, -4 }, { -2869, 10, -4 }, { 4152, 10, -4 }, { 12976, 10, -4 }, { -8152, 10, -4 }, { -637, 10, -4 }, { -3534, 10, -4 }, { 5221, 10, -4 }, { -7171, 10, -4 }, { -2368, 10, -4 }, { -271, 10, -4 }, { 199, 10, -4 }, { -14252, 10, -4 }, { 15844, 10, -4 }, { 3362, 10, -4 }, { -17763, 10, -4 }, { -6142, 10, -4 }, { -775, 10, -4 }, { 15241, 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 "00020CC400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 249955, 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 { 4072, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "12138202 97 18335984276059613343", "12932764 1 17417807323104111237", "13380535 76 18410573993783973606", "13839132 238 18410867559214669206", "14325111 11 18410294683707897125", "14390081 3 18131067117206799689", "16945 1 18269836569900432911", "20645477 70 18198901410463982775", "20653085 51 16702031888930123449", "20871998 184 18123482836317221839", "21028194 46 18343580737550250016", "21040471 1 18411420635154392774", "21524375 3 18412539907773710382", "230 275 18339077090525238914", "23235685 24 18410008857655002573", "23402539 116 18340471370312034839", "23552423 10 18194967335936427447", "2748010 2 18337404780705825543", "305870 269 18265044734964957034", "3071541 236 18189324843868122931", "369184 2 16733255841568272981", "5084963 1 18271529671746534925", "57177213 63 18337959995348981789", "7364860 26 17984417443070288095", "81228 2 17908138029319168586" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 22235, 10, -2 }, { 436, 10, -2 }, { 216, 10, -2 }, { 85, 10, -2 }, { 53, 10, -2 }, { 122, 10, -2 }, { 1, 10, -1 }, { -249, 10, -2 }, { 4, 10, -2 }, { 8, 10, -2 }, { 14, 10, -2 }, { -41, 10, -2 }, { 1, 10, -2 }, { 1, 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 { 441389, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1317, 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, 7, 6, 8, 3, 5, 2, 4 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "14", "1 -0.46", "10 0.39", "11 0.66", "12 0.72", "18 0.5", "19 0.5", "2 -0.65", "3 -0.57", "4 -0.65", "5 -0.57", "6 -0.7", "7 0.31", "8 0.23", "9 0.29" } }, { 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 { 28, 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 { "8", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "3 2 3 11 anion", "3 4 5 12 anion", "6 1 6 7 8 9 10 rings" } } }, count { heavy-atom 12, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }