PC-Compounds ::= { { id { id cid 43601009 }, 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, 37, 38 }, element { o, o, n, n, c, 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, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 7, 7, 8, 8, 9, 9, 10, 10, 10, 12, 12, 13, 14, 15, 15, 16, 16, 17, 17, 17, 18, 18, 19, 20, 20, 20 }, aid2 { 14, 20, 11, 6, 11, 24, 7, 17, 27, 6, 7, 8, 9, 21, 22, 12, 23, 13, 25, 11, 14, 15, 13, 26, 28, 16, 18, 29, 19, 30, 31, 32, 33, 19, 34, 35, 36, 37, 38 }, order { single, single, double, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, double, double, single, single, double, single, single, single, single, single, single, single, double, 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, 31, 32, 33, 34, 35, 36, 37, 38 }, conformers { { x { { -16847, 10, -4 }, { -555, 10, -3 }, { 376, 10, -3 }, { 17543, 10, -4 }, { 26913, 10, -4 }, { 17683, 10, -4 }, { 22442, 10, -4 }, { 40584, 10, -4 }, { 22123, 10, -4 }, { -20186, 10, -4 }, { -6809, 10, -4 }, { 45023, 10, -4 }, { 35793, 10, -4 }, { -24766, 10, -4 }, { -28451, 10, -4 }, { -3761, 10, -3 }, { 13188, 10, -4 }, { -41297, 10, -4 }, { -45876, 10, -4 }, { -17658, 10, -4 }, { 14823, 10, -4 }, { 30829, 10, -4 }, { 47914, 10, -4 }, { 1112, 10, -4 }, { 15668, 10, -4 }, { 55666, 10, -4 }, { 2501, 10, -3 }, { 39266, 10, -4 }, { -25004, 10, -4 }, { -41245, 10, -4 }, { 4956, 10, -4 }, { 9524, 10, -4 }, { 21393, 10, -4 }, { -47731, 10, -4 }, { -55875, 10, -4 }, { -10591, 10, -4 }, { -27736, 10, -4 }, { -14965, 10, -4 } }, y { { -1097, 10, -3 }, { 23713, 10, -4 }, { 3318, 10, -4 }, { -26157, 10, -4 }, { -4147, 10, -4 }, { 5673, 10, -4 }, { -17446, 10, -4 }, { -1633, 10, -4 }, { 18009, 10, -4 }, { 6846, 10, -4 }, { 1207, 10, -3 }, { 10703, 10, -4 }, { 20524, 10, -4 }, { -4494, 10, -4 }, { 1334, 10, -3 }, { -9342, 10, -4 }, { -3895, 10, -3 }, { 8491, 10, -4 }, { -2849, 10, -4 }, { -6697, 10, -4 }, { -16026, 10, -4 }, { -22369, 10, -4 }, { -9179, 10, -4 }, { -5912, 10, -4 }, { 26112, 10, -4 }, { 12659, 10, -4 }, { -27763, 10, -4 }, { 30119, 10, -4 }, { 22175, 10, -4 }, { -18176, 10, -4 }, { -37668, 10, -4 }, { -4527, 10, -3 }, { -4426, 10, -3 }, { 13542, 10, -4 }, { -6626, 10, -4 }, { -1262, 10, -3 }, { -836, 10, -3 }, { 3871, 10, -4 } }, z { { 13613, 10, -4 }, { 4417, 10, -4 }, { -2511, 10, -4 }, { 561, 10, -4 }, { -4976, 10, -4 }, { -1382, 10, -4 }, { -10119, 10, -4 }, { -3803, 10, -4 }, { 3382, 10, -4 }, { -2101, 10, -4 }, { 318, 10, -4 }, { 96, 10, -3 }, { 4553, 10, -4 }, { 4606, 10, -4 }, { -1127, 10, -3 }, { 2142, 10, -4 }, { -4819, 10, -4 }, { -13735, 10, -4 }, { -703, 10, -3 }, { 27194, 10, -4 }, { -17891, 10, -4 }, { -15231, 10, -4 }, { -6532, 10, -4 }, { -5841, 10, -4 }, { 6434, 10, -4 }, { 1881, 10, -4 }, { 7321, 10, -4 }, { 8277, 10, -4 }, { -16584, 10, -4 }, { 7323, 10, -4 }, { -11923, 10, -4 }, { 333, 10, -3 }, { -9756, 10, -4 }, { -2088, 10, -3 }, { -895, 10, -3 }, { 33069, 10, -4 }, { 31129, 10, -4 }, { 28114, 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 "02994C7100000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 721509, 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 { 3552, 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 { "10366900 7 18409454678410044972", "10764073 3 16677580687981368985", "11370993 70 18408879663598096622", "11615757 297 17489592285424077520", "12236239 1 16702025305109359293", "12553582 1 17476090029432592342", "12596599 1 17560256802503475518", "12788726 201 16608867730863623258", "13032168 30 17773032179375955870", "13911987 19 18267031733192620244", "14251757 17 18189608363718427125", "14844126 61 16391840610924665858", "15375358 24 18261109694486699680", "15635459 17 18409735045026697822", "17138139 8 17128423688252030287", "18186145 218 18040992887334993053", "18222031 100 13398334807754089125", "19930381 70 18339640015168260303", "200 152 17917991685139435077", "20279233 1 18334297582293848820", "20645477 70 18201716219632481916", "21285901 2 17967805008275865845", "23402539 116 17531794844638676253", "23557571 272 17749104465856811229", "23558518 356 18190750721428745193", "23559900 14 18335132056053891868", "238 59 18412825759501671062", "2871803 45 18342176644206392428", "33824 294 18412542119882379942", "3472631 163 16515685567364641789", "474 4 16484986202480756240", "495365 180 18269254855256072400", "5262128 65 17981891839181329039", "633830 44 17773623631191152808", "81228 2 18041571217271330989", "9709674 26 18335423430634755719" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 38989, 10, -2 }, { 854, 10, -2 }, { 29, 10, -1 }, { 138, 10, -2 }, { 111, 10, -2 }, { 275, 10, -2 }, { 93, 10, -2 }, { -178, 10, -2 }, { -18, 10, -1 }, { -237, 10, -2 }, { -28, 10, -2 }, { 131, 10, -2 }, { 27, 10, -2 }, { 137, 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 { 824403, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2184, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 23, 39, 6, 9, 28, 37, 38, 34, 13, 30, 8, 16, 33, 35, 32, 4, 36, 22, 10, 20, 31, 11, 26, 14, 18, 21, 27, 17, 25, 7, 12, 29, 3, 15, 19, 5, 2, 24 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "30", "1 -0.36", "10 0.09", "11 0.54", "12 -0.15", "13 -0.15", "14 0.08", "15 -0.15", "16 -0.15", "17 0.27", "18 -0.15", "19 -0.15", "2 -0.57", "20 0.28", "23 0.15", "24 0.37", "25 0.15", "26 0.15", "27 0.36", "28 0.15", "29 0.15", "3 -0.55", "30 0.15", "34 0.15", "35 0.15", "4 -0.9", "5 -0.14", "6 0.12", "7 0.41", "8 -0.15", "9 -0.15" } }, { 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 { 6, 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 { "7", "1 1 acceptor", "1 2 acceptor", "1 3 donor", "1 4 cation", "1 4 donor", "6 10 14 15 16 18 19 rings", "6 5 6 8 9 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 2 } } }