PC-Compounds ::= { { id { id cid 4583925 }, 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 }, element { n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 10, 10, 10, 11, 11, 11, 12, 12, 12 }, aid2 { 3, 9, 9, 10, 4, 5, 13, 6, 14, 15, 7, 16, 17, 8, 18, 19, 8, 20, 21, 22, 23, 11, 24, 25, 12, 26, 27, 28, 29, 30 }, order { single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, 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 }, conformers { { x { { -3138, 10, -4 }, { 20273, 10, -4 }, { -9881, 10, -4 }, { -12677, 10, -4 }, { -22683, 10, -4 }, { -23526, 10, -4 }, { -33479, 10, -4 }, { -36266, 10, -4 }, { 8552, 10, -4 }, { 2587, 10, -3 }, { 41065, 10, -4 }, { 45889, 10, -4 }, { -3528, 10, -4 }, { -3552, 10, -4 }, { -15962, 10, -4 }, { -2665, 10, -3 }, { -20485, 10, -4 }, { -19819, 10, -4 }, { -25793, 10, -4 }, { -42705, 10, -4 }, { -3036, 10, -3 }, { -40764, 10, -4 }, { -43578, 10, -4 }, { 23129, 10, -4 }, { 21995, 10, -4 }, { 45142, 10, -4 }, { 45046, 10, -4 }, { 56823, 10, -4 }, { 42771, 10, -4 }, { 42002, 10, -4 } }, y { { 6711, 10, -4 }, { 5202, 10, -4 }, { 3879, 10, -4 }, { -11122, 10, -4 }, { 12198, 10, -4 }, { -15766, 10, -4 }, { 7419, 10, -4 }, { -7495, 10, -4 }, { 593, 10, -3 }, { 159, 10, -3 }, { 924, 10, -4 }, { -9468, 10, -4 }, { 6839, 10, -4 }, { -16955, 10, -4 }, { -13407, 10, -4 }, { 11601, 10, -4 }, { 22765, 10, -4 }, { -15062, 10, -4 }, { -26331, 10, -4 }, { 1308, 10, -3 }, { 9495, 10, -4 }, { -9358, 10, -4 }, { -10686, 10, -4 }, { 9067, 10, -4 }, { -8131, 10, -4 }, { -1462, 10, -4 }, { 10731, 10, -4 }, { -9992, 10, -4 }, { -6985, 10, -4 }, { -19398, 10, -4 } }, z { { 6992, 10, -4 }, { 6304, 10, -4 }, { -5753, 10, -4 }, { -6748, 10, -4 }, { -6584, 10, -4 }, { 2965, 10, -4 }, { 3125, 10, -4 }, { 1562, 10, -4 }, { 6542, 10, -4 }, { -674, 10, -3 }, { -5842, 10, -4 }, { 4178, 10, -4 }, { -14237, 10, -4 }, { -5039, 10, -4 }, { -16971, 10, -4 }, { -168, 10, -2 }, { -4645, 10, -4 }, { 13263, 10, -4 }, { 1138, 10, -4 }, { 1414, 10, -4 }, { 13433, 10, -4 }, { -8268, 10, -4 }, { 9074, 10, -4 }, { -14302, 10, -4 }, { -10077, 10, -4 }, { -15733, 10, -4 }, { -298, 10, -3 }, { 4073, 10, -4 }, { 1437, 10, -3 }, { 1702, 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 "0045F1F500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 33185, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 25412, 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 { "10130415 120 17632579361711099488", "10465860 250 18130783443539006640", "10751810 167 18334862718496250708", "11062470 55 12391511979475094396", "12186901 62 18040711438064464517", "124424 183 17989485216821929409", "12932764 1 17749657554406908808", "13024252 1 15502373431267226565", "13296908 3 18201712994375909696", "14252887 29 16558758901550398982", "14577589 140 18060420235342104639", "14993402 34 17749665272974453095", "15375358 24 17346877828112183188", "17834074 16 18409452466285823998", "18186145 218 15719111379321343668", "190213 19 17603585248512946516", "19422 9 18187370964360197620", "1986462 14 18408603656056504101", "20201158 50 17846785096032150814", "20279233 1 17418374692668401678", "20281407 28 17489592268475946646", "20645464 45 17918279757465162663", "20645477 70 16916789518523064668", "21119208 17 17603302656865863942", "22485316 2 18341893013250998930", "23402539 116 17240478092356098084", "23559900 14 18271803502620351688", "58051976 100 18260833691620181662", "81228 2 17058672680688481272" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 23699, 10, -2 }, { 808, 10, -2 }, { 132, 10, -2 }, { 91, 10, -2 }, { 749, 10, -2 }, { 3, 10, -1 }, { 3, 10, -2 }, { 159, 10, -2 }, { -8, 10, -2 }, { -86, 10, -2 }, { 1, 10, -2 }, { 15, 10, -2 }, { -6, 10, -2 }, { -3, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 459529, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1422, 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, 45, 43, 21, 3, 40, 30, 39, 46, 38, 8, 2, 22, 49, 41, 28, 48, 17, 31, 44, 33, 9, 37, 50, 24, 29, 4, 7, 12, 34, 27, 13, 19, 23, 5, 16, 25, 35, 11, 18, 47, 20, 36, 6, 14, 42, 10, 26, 15, 32 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "5", "1 -0.55", "10 0.25", "2 -0.55", "3 0.25", "9 0.6" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 42, 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 { "5", "1 1 acceptor", "1 12 hydrophobe", "1 2 acceptor", "3 1 2 9 cation", "6 3 4 5 6 7 8 rings" } } }, count { heavy-atom 12, 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 } } }