PC-Compounds ::= { { id { id cid 5297393 }, 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 }, element { cl, o, n, n, n, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 5, 6, 6, 7, 7, 8, 8, 9, 10, 11, 12, 12, 13, 14, 14, 15, 15, 16 }, aid2 { 11, 9, 6, 9, 17, 5, 10, 16, 7, 8, 11, 18, 12, 19, 10, 14, 13, 13, 20, 21, 15, 22, 16, 23, 24 }, order { single, double, single, single, single, single, double, double, double, single, single, single, double, single, single, single, double, single, single, single, double, 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 }, conformers { { x { { 48924, 10, -4 }, { -7807, 10, -4 }, { 1448, 10, -4 }, { -23212, 10, -4 }, { -35487, 10, -4 }, { 15194, 10, -4 }, { 24141, 10, -4 }, { 19988, 10, -4 }, { -8939, 10, -4 }, { -22676, 10, -4 }, { 3788, 10, -3 }, { 33728, 10, -4 }, { 42675, 10, -4 }, { -33435, 10, -4 }, { -45923, 10, -4 }, { -465, 10, -2 }, { -1271, 10, -4 }, { 20398, 10, -4 }, { 13723, 10, -4 }, { 37474, 10, -4 }, { 53355, 10, -4 }, { -32618, 10, -4 }, { -54968, 10, -4 }, { -55973, 10, -4 } }, y { { 20983, 10, -4 }, { -19754, 10, -4 }, { 1861, 10, -4 }, { 11474, 10, -4 }, { 1733, 10, -3 }, { -524, 10, -4 }, { 10178, 10, -4 }, { -13622, 10, -4 }, { -7544, 10, -4 }, { -1864, 10, -4 }, { 7782, 10, -4 }, { -16018, 10, -4 }, { -5316, 10, -4 }, { -10227, 10, -4 }, { -4267, 10, -4 }, { 9525, 10, -4 }, { 1167, 10, -3 }, { 20393, 10, -4 }, { -22428, 10, -4 }, { -26213, 10, -4 }, { -7334, 10, -4 }, { -21032, 10, -4 }, { -10241, 10, -4 }, { 14788, 10, -4 } }, z { { 23, 10, -4 }, { 72, 10, -4 }, { 225, 10, -4 }, { -1, 10, -3 }, { -138, 10, -4 }, { 98, 10, -4 }, { 127, 10, -4 }, { -73, 10, -4 }, { 207, 10, -4 }, { 78, 10, -4 }, { -12, 10, -4 }, { -213, 10, -4 }, { -183, 10, -4 }, { 5, 10, -3 }, { -79, 10, -4 }, { -171, 10, -4 }, { 304, 10, -4 }, { 257, 10, -4 }, { -106, 10, -4 }, { -346, 10, -4 }, { -294, 10, -4 }, { 126, 10, -4 }, { -108, 10, -4 }, { -274, 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 "0050D4F100000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 459473, 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 { 32043, 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 { "10014705 185 18261106357972500061", "10608611 8 18410572894446198200", "11471102 20 18411981356257053806", "12107183 9 17762336907660048889", "12916748 109 18409172116685016305", "13081056 2 18410013221373449765", "13167823 11 18412823573205172319", "13675066 3 18040722454455079283", "14415576 193 18411421709085971558", "15196674 1 18410855455838482245", "15239154 128 18410857659288879220", "15375358 24 18335140916487027554", "15442244 35 18194965136902713386", "15536298 74 18411982446920284166", "17834072 33 18341893012881785958", "18186145 218 18113615651455032614", "200 152 17917989473547535387", "20300324 65 18201716271820902845", "20645477 56 18336545009783399472", "20645477 70 18272091561297104878", "21267235 1 18411145714176690278", "212847 35 18343863299185484728", "21452121 103 18341603842204649128", "21652331 79 18409729564680180613", "23402539 116 18271799125394562533", "23402655 69 18272651251011197428", "23559900 14 18272087141928731218", "245318 6 16810404329553232060", "351380 180 18411697673424455941", "3545911 37 18410014351013152076", "4047638 21 18407761443593672706", "42 15 18261394425064516430", "4214541 1 18410856534154919845", "449060 50 18335984246079023796", "474 4 17749675211402532708", "5104073 3 18408323280565022298", "542803 24 17346602975679702297", "633830 44 18341047415610445567", "69090 78 18413105069704146743", "77779 3 18410856546865754927", "90127 26 18335432243881065634", "9709674 26 18411706495087530022", "9971528 1 17894632543833413308" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 31033, 10, -2 }, { 1093, 10, -2 }, { 192, 10, -2 }, { 6, 10, -1 }, { 167, 10, -2 }, { 18, 10, -2 }, { 0, 10, 0 }, { 383, 10, -2 }, { 7, 10, -2 }, { -106, 10, -2 }, { 0, 10, 0 }, { -5, 10, -2 }, { 0, 10, 0 }, { 3, 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 { 6582, 10, -1 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1728, 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, 7, 16, 11, 13, 6, 4, 17, 8, 9, 12, 3, 15, 18, 14, 5, 2, 10 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "24", "1 -0.18", "10 0.4", "11 0.18", "12 -0.15", "13 -0.15", "14 -0.15", "15 -0.15", "16 0.16", "17 0.37", "18 0.15", "19 0.15", "2 -0.57", "20 0.15", "21 0.15", "22 0.15", "23 0.15", "24 0.15", "3 -0.55", "4 -0.31", "5 -0.31", "6 0.12", "7 -0.15", "8 -0.15", "9 0.54" } }, { 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 { 3, 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 { "6", "1 2 acceptor", "1 3 donor", "1 4 acceptor", "1 5 acceptor", "6 4 5 10 14 15 16 rings", "6 6 7 8 11 12 13 rings" } } }, count { heavy-atom 16, 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 } } }