PC-Compounds ::= { { id { id cid 64240733 }, 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 }, element { cl, o, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 14, 15, 15, 15, 16, 16 }, aid2 { 17, 8, 7, 8, 9, 5, 10, 23, 6, 8, 18, 7, 19, 20, 21, 22, 11, 12, 13, 24, 25, 14, 15, 16, 26, 27, 28, 29, 17, 30, 31, 32, 33, 17, 34 }, order { single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 5, above 4, top 6, bottom 8, below 18, 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, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34 }, conformers { { x { { -5688, 10, -3 }, { 10449, 10, -4 }, { 1819, 10, -4 }, { 35472, 10, -4 }, { 24906, 10, -4 }, { 22324, 10, -4 }, { 7732, 10, -4 }, { 11678, 10, -4 }, { -12262, 10, -4 }, { 48315, 10, -4 }, { -1762, 10, -3 }, { -20701, 10, -4 }, { 59346, 10, -4 }, { -31416, 10, -4 }, { -8809, 10, -4 }, { -34498, 10, -4 }, { -39855, 10, -4 }, { 26765, 10, -4 }, { 23556, 10, -4 }, { 28805, 10, -4 }, { 6559, 10, -4 }, { 294, 10, -3 }, { 36158, 10, -4 }, { 47976, 10, -4 }, { 50968, 10, -4 }, { -16691, 10, -4 }, { 60521, 10, -4 }, { 5722, 10, -3 }, { 68898, 10, -4 }, { -35601, 10, -4 }, { -14334, 10, -4 }, { -5139, 10, -4 }, { -358, 10, -4 }, { -40952, 10, -4 } }, y { { 3271, 10, -4 }, { 11702, 10, -4 }, { -5585, 10, -4 }, { 4708, 10, -4 }, { -5115, 10, -4 }, { -12966, 10, -4 }, { -16822, 10, -4 }, { 1871, 10, -4 }, { -331, 10, -3 }, { -1737, 10, -4 }, { 8805, 10, -4 }, { -13388, 10, -4 }, { 8542, 10, -4 }, { 10841, 10, -4 }, { 19771, 10, -4 }, { -11352, 10, -4 }, { 763, 10, -4 }, { -11793, 10, -4 }, { -6626, 10, -4 }, { -21708, 10, -4 }, { -25815, 10, -4 }, { -18295, 10, -4 }, { 10421, 10, -4 }, { -7847, 10, -4 }, { -831, 10, -3 }, { -22865, 10, -4 }, { 1475, 10, -3 }, { 15128, 10, -4 }, { 3546, 10, -4 }, { 20295, 10, -4 }, { 26376, 10, -4 }, { 25886, 10, -4 }, { 15927, 10, -4 }, { -19289, 10, -4 } }, z { { -819, 10, -4 }, { -13635, 10, -4 }, { 376, 10, -4 }, { -239, 10, -3 }, { -3989, 10, -4 }, { 8766, 10, -4 }, { 7415, 10, -4 }, { -647, 10, -3 }, { 147, 10, -4 }, { 113, 10, -4 }, { 4519, 10, -4 }, { -4522, 10, -4 }, { 1972, 10, -4 }, { 422, 10, -3 }, { 9564, 10, -4 }, { -4818, 10, -4 }, { -448, 10, -4 }, { -12497, 10, -4 }, { 17651, 10, -4 }, { 9914, 10, -4 }, { 1269, 10, -4 }, { 17142, 10, -4 }, { -10811, 10, -4 }, { 9196, 10, -4 }, { -8253, 10, -4 }, { -8019, 10, -4 }, { -6974, 10, -4 }, { 1046, 10, -3 }, { 3882, 10, -4 }, { 7602, 10, -4 }, { 1635, 10, -3 }, { 1274, 10, -4 }, { 15363, 10, -4 }, { -8492, 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 "03D43C5D00000004" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 48363, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 25372, 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 { "10366900 7 15339116827751447711", "10968037 39 18272369789309713829", "11401426 45 18333448754974590422", "12236239 1 18408321073152447175", "13533116 47 18334851676668589938", "14115302 16 18336552698196612311", "14787075 74 18341611568355182632", "15048467 5 18260827081897563261", "15536298 74 18339645534264448046", "16945 1 18200019643358309899", "18522853 276 18410294704919002453", "200 152 18408038515991593111", "20300324 65 18131070445758760530", "20344682 1 16559033778872092253", "20510252 161 17916872296714172049", "21267235 1 18412272739538862399", "23402539 116 18130500915910271230", "23557571 272 17417819413120707385", "23559900 14 18131070424911723374", "26918003 58 17603872212800694553", "34797466 226 17417819478172996788", "34934 24 18412540994621988831", "351380 180 18272368702836235128", "3545911 37 18410857654935779270", "4340502 62 17313111830555669819", "465052 167 10087340280245627285", "474 4 18113907099720331476", "77492 1 18335422335639615219" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 33589, 10, -2 }, { 1068, 10, -2 }, { 159, 10, -2 }, { 91, 10, -2 }, { 499, 10, -2 }, { 1, 10, -1 }, { -2, 10, -2 }, { 195, 10, -2 }, { -33, 10, -2 }, { -26, 10, -2 }, { 31, 10, -2 }, { 16, 10, -2 }, { 6, 10, -2 }, { -63, 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 { 691998, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1958, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 4, 18, 7, 15, 2, 12, 17, 19, 20, 26, 22, 5, 3, 25, 16, 13, 14, 24, 8, 1, 23, 6, 21, 9, 10, 11 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "19", "1 -0.18", "10 0.27", "11 -0.14", "12 -0.15", "14 -0.15", "15 0.14", "16 -0.15", "17 0.18", "2 -0.57", "23 0.36", "26 0.15", "3 -0.48", "30 0.15", "34 0.15", "4 -0.9", "5 0.33", "7 0.3", "8 0.57", "9 0.12" } }, { 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 { 38, 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 2 acceptor", "1 4 cation", "1 4 donor", "5 3 5 6 7 8 rings", "6 9 11 12 14 16 17 rings" } } }, count { heavy-atom 17, 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 2 } } }