PC-Compounds ::= { { id { id cid 63563281 }, 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 }, element { o, o, n, 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, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 3, 4, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 10, 10, 10, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18 }, aid2 { 11, 16, 37, 11, 12, 30, 5, 6, 19, 20, 7, 21, 22, 8, 23, 24, 9, 10, 9, 25, 26, 27, 11, 28, 29, 13, 14, 15, 16, 17, 31, 18, 32, 33, 34, 18, 35, 36 }, order { double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, double, 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 }, conformers { { x { { -505, 10, -3 }, { 18486, 10, -4 }, { 758, 10, -3 }, { -37546, 10, -4 }, { -24624, 10, -4 }, { -46858, 10, -4 }, { -26843, 10, -4 }, { -5038, 10, -3 }, { -38593, 10, -4 }, { -15177, 10, -4 }, { -3739, 10, -4 }, { 20066, 10, -4 }, { 30561, 10, -4 }, { 21796, 10, -4 }, { 42787, 10, -4 }, { 28994, 10, -4 }, { 34023, 10, -4 }, { 44518, 10, -4 }, { -3515, 10, -3 }, { -42665, 10, -4 }, { -18024, 10, -4 }, { -19506, 10, -4 }, { -41992, 10, -4 }, { -56026, 10, -4 }, { -58024, 10, -4 }, { -54749, 10, -4 }, { -39886, 10, -4 }, { -17508, 10, -4 }, { -12434, 10, -4 }, { 6935, 10, -4 }, { 14218, 10, -4 }, { 51072, 10, -4 }, { 38117, 10, -4 }, { 26692, 10, -4 }, { 35385, 10, -4 }, { 54037, 10, -4 }, { 17621, 10, -4 } }, y { { 17964, 10, -4 }, { -27414, 10, -4 }, { -1777, 10, -4 }, { -10168, 10, -4 }, { -7781, 10, -4 }, { 1863, 10, -4 }, { -1374, 10, -4 }, { 5005, 10, -4 }, { 4231, 10, -4 }, { -1598, 10, -4 }, { 6129, 10, -4 }, { 2052, 10, -4 }, { -7085, 10, -4 }, { 15153, 10, -4 }, { -312, 10, -3 }, { -21182, 10, -4 }, { 1912, 10, -3 }, { 9982, 10, -4 }, { -12308, 10, -4 }, { -1903, 10, -3 }, { -1351, 10, -4 }, { -17402, 10, -4 }, { 10575, 10, -4 }, { -15, 10, -4 }, { -2005, 10, -4 }, { 15043, 10, -4 }, { 858, 10, -3 }, { 318, 10, -3 }, { -11969, 10, -4 }, { -1146, 10, -3 }, { 2284, 10, -3 }, { -10106, 10, -4 }, { -27028, 10, -4 }, { -2143, 10, -3 }, { 29319, 10, -4 }, { 1307, 10, -3 }, { -36469, 10, -4 } }, z { { 6074, 10, -4 }, { -1472, 10, -4 }, { 7517, 10, -4 }, { -15394, 10, -4 }, { -7537, 10, -4 }, { -14493, 10, -4 }, { 594, 10, -3 }, { 49, 10, -4 }, { 9296, 10, -4 }, { 15367, 10, -4 }, { 9104, 10, -4 }, { 2046, 10, -4 }, { 1089, 10, -4 }, { -2417, 10, -4 }, { -433, 10, -3 }, { 5791, 10, -4 }, { -7837, 10, -4 }, { -8794, 10, -4 }, { -25871, 10, -4 }, { -11428, 10, -4 }, { -13491, 10, -4 }, { -6311, 10, -4 }, { -19065, 10, -4 }, { -20194, 10, -4 }, { 3609, 10, -4 }, { 562, 10, -4 }, { 19172, 10, -4 }, { 24956, 10, -4 }, { 17577, 10, -4 }, { 10533, 10, -4 }, { -2048, 10, -4 }, { -515, 10, -3 }, { 4191, 10, -4 }, { 165, 10, -2 }, { -11317, 10, -4 }, { -13013, 10, -4 }, { 1964, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "03C9E61100000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 322894, 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 { 30448, 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 { "11046707 91 16988844994883652033", "11471102 20 18334299773138613512", "12236239 1 18131636677009115168", "12553582 1 18060421326369182531", "12670545 2 18130787845669397727", "12670546 177 18186794825031975071", "12730499 353 17822298984977082835", "12788726 201 17703238304118353505", "12916748 109 15864072061895585365", "14251757 17 17240479174419143077", "14576447 43 18200869672935946039", "15183329 4 17988917839686056789", "15375358 24 17748828531197494552", "15537594 2 18059861679414845391", "16752209 62 17131830954479534231", "17818456 19 17412753808622664361", "17870717 6 16558761126290964149", "1798214 20 18131344220006860999", "18186145 218 17385723595206578273", "18915474 69 18060420235305090398", "19862831 5 18060424641793829769", "200 152 18341898484839056016", "20645476 183 18272087249112945079", "20645477 56 16588029038873609049", "20645477 70 18261399927149848506", "21054139 6 18200304537282287558", "21065201 7 15625949698738102659", "221357 26 18187355520354692541", "22289505 5 17967809418943696700", "231179 274 17167860889569873072", "23402539 116 18272094915692806596", "23402655 69 18408609166747692004", "23557571 272 16733276732600352923", "23559900 14 18113621188253108754", "23598291 2 18128266583786470986", "2838139 119 15287074859940528998", "2871803 45 18410299082049716388", "3060560 45 18336273405385177926", "351380 3 17560801056859733583", "4028521 119 17167856465843359021", "4072396 5 18113607998672514176", "495365 180 18336825402898084160", "5281201 14 17676207944298716085", "53917941 68 17978230788342725788", "543358 83 18338240349397120648", "59682541 52 18266434582941420983", "602551 16 15913323615413866150", "603831 33 18273218586094703000", "633830 44 17968090877151669745", "7164475 11 18267864978169769656", "8272917 22 18337961099176792846", "960060 61 18342734122218478253" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 35371, 10, -2 }, { 1057, 10, -2 }, { 19, 10, -1 }, { 131, 10, -2 }, { 466, 10, -2 }, { 7, 10, -1 }, { -12, 10, -2 }, { -102, 10, -2 }, { -359, 10, -2 }, { -229, 10, -2 }, { -13, 10, -2 }, { 126, 10, -2 }, { 2, 10, -2 }, { -99, 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 { 736251, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1991, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 7, 4, 15, 27, 23, 13, 28, 18, 8, 17, 22, 25, 14, 6, 20, 11, 21, 5, 12, 9, 19, 10, 26, 2, 24, 3, 16 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "23", "1 -0.57", "10 0.2", "11 0.57", "12 0.12", "13 -0.14", "14 -0.15", "15 -0.15", "16 0.42", "17 -0.15", "18 -0.15", "2 -0.68", "27 0.15", "3 -0.55", "30 0.37", "31 0.15", "32 0.15", "35 0.15", "36 0.15", "37 0.4", "5 0.14", "7 -0.28", "8 0.14", "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 { 58, 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 { "6", "1 1 acceptor", "1 2 acceptor", "1 2 donor", "1 3 donor", "6 12 13 14 15 17 18 rings", "6 4 5 6 7 8 9 rings" } } }, count { heavy-atom 18, 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 3 } } }