PC-Compounds ::= { { id { id cid 56980947 }, 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, n, n, n, n, n, n, n, n, n, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 13, 14, 15, 16, 17, 21 }, aid2 { 2, 12, 16, 13, 17, 14, 16, 15, 17, 12, 20, 13, 21, 18, 20, 19, 21, 18, 25, 26, 19, 27, 28, 20, 29, 30, 14, 15, 18, 19, 22, 23, 24 }, order { single, single, single, single, single, single, double, single, double, double, single, double, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, double, double, 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 { { -4374, 10, -4 }, { 7928, 10, -4 }, { -21886, 10, -4 }, { 25943, 10, -4 }, { -15076, 10, -4 }, { 17128, 10, -4 }, { -3886, 10, -3 }, { 4064, 10, -3 }, { -49503, 10, -4 }, { 52389, 10, -4 }, { -28805, 10, -4 }, { -15009, 10, -4 }, { 17876, 10, -4 }, { -25768, 10, -4 }, { 2896, 10, -3 }, { -9003, 10, -4 }, { 13256, 10, -4 }, { -38052, 10, -4 }, { 40665, 10, -4 }, { -2749, 10, -3 }, { 29043, 10, -4 }, { -2589, 10, -4 }, { 7474, 10, -4 }, { 29387, 10, -4 }, { -48928, 10, -4 }, { -58313, 10, -4 }, { 52436, 10, -4 }, { 60767, 10, -4 }, { -20688, 10, -4 }, { -37845, 10, -4 } }, y { { 8884, 10, -4 }, { 5562, 10, -4 }, { 21808, 10, -4 }, { 963, 10, -4 }, { -1292, 10, -3 }, { 2319, 10, -4 }, { -11048, 10, -4 }, { -4154, 10, -4 }, { 9987, 10, -4 }, { -6753, 10, -4 }, { -3183, 10, -3 }, { 443, 10, -4 }, { 2531, 10, -4 }, { 8651, 10, -4 }, { -289, 10, -4 }, { 21601, 10, -4 }, { 4479, 10, -4 }, { 2436, 10, -4 }, { -3736, 10, -4 }, { -17788, 10, -4 }, { -1145, 10, -4 }, { 30299, 10, -4 }, { 6355, 10, -4 }, { -158, 10, -3 }, { 20051, 10, -4 }, { 5237, 10, -4 }, { -6449, 10, -4 }, { -923, 10, -3 }, { -37435, 10, -4 }, { -36088, 10, -4 } }, z { { -3533, 10, -4 }, { -6403, 10, -4 }, { 1287, 10, -4 }, { -18704, 10, -4 }, { -324, 10, -3 }, { 15842, 10, -4 }, { 1903, 10, -4 }, { 14849, 10, -4 }, { 6007, 10, -4 }, { -5833, 10, -4 }, { -2056, 10, -4 }, { -2061, 10, -4 }, { 2449, 10, -4 }, { 923, 10, -4 }, { -5376, 10, -4 }, { -1426, 10, -4 }, { -18976, 10, -4 }, { 2938, 10, -4 }, { 1308, 10, -4 }, { -1078, 10, -4 }, { 21181, 10, -4 }, { -1988, 10, -4 }, { -2793, 10, -3 }, { 32015, 10, -4 }, { 6786, 10, -4 }, { 7427, 10, -4 }, { -15939, 10, -4 }, { -748, 10, -4 }, { -4255, 10, -4 }, { -545, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "036575D300000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 460979, 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 { 71792, 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 { "10062212 137 18114180865283584347", "10366900 7 17775562018255350692", "12236239 1 17749395844869577460", "12346177 29 18271235114885211343", "12553582 1 18113892775613807875", "12633257 1 18130212805230025200", "12670545 47 17131834304158379717", "13083527 12 17196265849255957695", "13140716 1 18268998746894210737", "13538477 17 18259987093352078405", "13581323 91 18408601431421797668", "13583140 156 18056167251820889112", "13911987 19 14707795943276136638", "14386348 63 17703795803415000868", "14787075 74 17970628713245456244", "15375358 24 17489587853001678989", "15375462 189 17822009821760992145", "15653759 3 17988920068029791072", "16752209 62 18261662697918342813", "16945 1 18411139126150357157", "17804303 29 18342458157763942529", "1813 80 17024031454611822926", "18186145 218 12829477147848431829", "18219364 16 16343696630127547868", "19049666 15 17416133780275214132", "200 152 16660646236800870781", "20600515 1 18343026596643954709", "20645477 70 14779542349589751824", "22112679 90 18113625572840179092", "2255824 54 17168154480902475172", "22646028 28 17894348873711585138", "23175994 123 16917355805455305232", "23184049 29 18122903402711503799", "232386 152 18335418014722972607", "23366157 5 17900263306009604549", "23402539 116 18272082769567524397", "23557571 272 18059019380340706476", "23559900 14 18272097088893387868", "2838139 119 14907623316769507721", "4340502 62 15267063675110338751", "465052 167 17896058670976723635", "474 4 17242467242082873492", "5385378 56 18052550872658069769", "5902787 121 18339079410013553897", "602551 16 18413386549123407418", "77492 1 17749395853443687828" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 37738, 10, -2 }, { 891, 10, -2 }, { 191, 10, -2 }, { 144, 10, -2 }, { 171, 10, -2 }, { 78, 10, -2 }, { -14, 10, -2 }, { 209, 10, -2 }, { -15, 10, -1 }, { -278, 10, -2 }, { 15, 10, -2 }, { 187, 10, -2 }, { -6, 10, -2 }, { -5, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 861443, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 189, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 2, 3, 6, 5, 4, 1 } } } } }, 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 0.3", "10 -0.9", "11 -0.9", "12 0.11", "13 0.11", "14 0.23", "15 0.23", "16 0.04", "17 0.04", "18 0.41", "19 0.41", "2 0.3", "20 0.72", "21 0.47", "22 0.15", "23 0.15", "24 0.15", "25 0.4", "26 0.4", "27 0.4", "28 0.4", "29 0.4", "3 -0.57", "30 0.4", "4 -0.57", "5 -0.57", "6 -0.57", "7 -0.62", "8 -0.62", "9 -0.9" } }, { 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 { 1, 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 { "14", "1 10 cation", "1 10 donor", "1 11 donor", "1 9 cation", "1 9 donor", "3 1 3 16 cation", "3 2 4 17 cation", "3 2 6 13 cation", "3 6 8 21 cation", "4 5 7 11 20 cation", "5 1 3 12 14 16 rings", "5 2 4 13 15 17 rings", "6 5 7 12 14 18 20 rings", "6 6 8 13 15 19 21 rings" } } }, count { heavy-atom 21, 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 27 } } }