PC-Compound ::= { id { id cid 44129604 }, 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 { s, o, o, n, n, n, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 7, 8, 9, 9, 9, 10, 12, 14, 15, 15, 15 }, aid2 { 10, 11, 13, 14, 8, 11, 12, 13, 11, 14, 21, 8, 9, 16, 17, 10, 12, 18, 19, 13, 20, 15, 22, 23, 24 }, order { single, single, double, double, single, double, double, single, single, single, single, single, single, single, single, double, single, single, single, single, 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 }, conformers { { x { { 2594, 10, -4 }, { -27391, 10, -4 }, { 37832, 10, -4 }, { 8101, 10, -4 }, { -33108, 10, -4 }, { 26788, 10, -4 }, { -1375, 10, -3 }, { -5713, 10, -4 }, { -28059, 10, -4 }, { -10552, 10, -4 }, { 13475, 10, -4 }, { -35166, 10, -4 }, { -2418, 10, -3 }, { 38027, 10, -4 }, { 51101, 10, -4 }, { -8887, 10, -4 }, { -13715, 10, -4 }, { -33383, 10, -4 }, { -28396, 10, -4 }, { -42406, 10, -4 }, { 28667, 10, -4 }, { 51181, 10, -4 }, { 52365, 10, -4 }, { 59394, 10, -4 } }, y { { -17055, 10, -4 }, { -21623, 10, -4 }, { 13853, 10, -4 }, { 8128, 10, -4 }, { -3518, 10, -4 }, { -7047, 10, -4 }, { 19538, 10, -4 }, { 6973, 10, -4 }, { 17018, 10, -4 }, { -6022, 10, -4 }, { -3849, 10, -4 }, { 8997, 10, -4 }, { -11057, 10, -4 }, { 1589, 10, -4 }, { -5925, 10, -4 }, { 26341, 10, -4 }, { 24465, 10, -4 }, { 26508, 10, -4 }, { 11692, 10, -4 }, { 14447, 10, -4 }, { -17044, 10, -4 }, { -13006, 10, -4 }, { -11346, 10, -4 }, { 1092, 10, -4 } }, z { { 15, 10, -4 }, { 5443, 10, -4 }, { -193, 10, -4 }, { 148, 10, -4 }, { -7237, 10, -4 }, { -33, 10, -3 }, { 1353, 10, -4 }, { 389, 10, -4 }, { 5953, 10, -4 }, { 14, 10, -4 }, { -97, 10, -4 }, { -4575, 10, -4 }, { 89, 10, -4 }, { -368, 10, -4 }, { -607, 10, -4 }, { 8444, 10, -4 }, { -8448, 10, -4 }, { 7172, 10, -4 }, { 1552, 10, -3 }, { -10859, 10, -4 }, { -46, 10, -3 }, { -894, 10, -3 }, { 8803, 10, -4 }, { -1853, 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 "02A15D4400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 330648, 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 { 35606, 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 { "10608611 8 18341891905112747232", "11132069 177 18409726244812768696", "12032990 46 18338519762768657474", "13024252 1 13695589940907291269", "13214271 11 18341891904727541102", "13380535 76 18339923710231372303", "14325111 11 18411419505683391428", "14614273 12 18261387789640646965", "14897335 6 18337670802252639239", "15196674 1 18410574019996694076", "15219456 202 17988371355898484350", "15442244 35 18122342376813844874", "15536298 74 18198904717346447414", "16945 1 18337958887621744889", "18186145 218 18186516601345208686", "200 152 17418088806538718764", "20112054 60 18411985779640878079", "20300324 65 18131345315265706517", "20510252 161 18341617061196120890", "20645477 56 18335143033985032229", "20645477 70 17131274533103328302", "21267235 1 18410301314858009119", "21339142 51 18335979848222260813", "21501502 16 18197492926782690267", "2306618 200 18131641070950563659", "23402539 116 18342448240425883086", "23402655 69 18198328586444187845", "23557571 272 18271255996425412694", "23559900 14 18341610391918914402", "2748010 2 18195517319515522297", "3312278 4 18408040723510006699", "4214541 1 18410575063694696596", "5104073 3 18411136952933692992", "58051976 100 18408887309125102286", "58051976 378 18270960142198570086", "6333449 129 18412825772243823281", "7364860 26 18124596375619546326", "8809292 202 18334577987987363259", "9709674 26 18343025449987770838" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 28586, 10, -2 }, { 793, 10, -2 }, { 197, 10, -2 }, { 68, 10, -2 }, { 893, 10, -2 }, { 12, 10, -2 }, { 0, 10, 0 }, { -71, 10, -2 }, { 46, 10, -2 }, { -136, 10, -2 }, { -26, 10, -2 }, { -27, 10, -2 }, { 1, 10, -2 }, { -1, 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 { 593282, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1629, 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, 10, 3, 9, 5, 6, 4, 7, 8, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "17", "1 -0.08", "10 -0.05", "11 0.44", "12 0.33", "13 0.87", "14 0.57", "15 0.06", "2 -0.57", "20 0.06", "21 0.37", "3 -0.57", "4 -0.57", "5 -0.66", "6 -0.49", "7 0.18", "8 0.05", "9 0.06" } }, { 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 { 24, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.02.08" }, value slist { "7", "1 2 acceptor", "1 3 acceptor", "1 5 acceptor", "1 5 donor", "1 6 donor", "5 1 4 8 10 11 rings", "7 5 7 8 9 10 12 13 rings" } } }, count { heavy-atom 15, 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 5 } }