PC-Compounds ::= { { id { id cid 65712867 }, 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 }, element { o, o, o, o, n, n, n, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h }, charge { { aid 3, value -1 }, { aid 7, value 1 } } }, bonds { aid1 { 1, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 8, 8, 9, 9, 10, 10, 11, 11, 13, 13, 14, 14, 14, 16, 17, 17, 18 }, aid2 { 12, 15, 7, 7, 8, 15, 19, 12, 15, 25, 16, 9, 10, 11, 13, 12, 14, 16, 20, 17, 21, 22, 23, 24, 18, 18, 26, 27 }, order { double, double, single, double, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, double, single, single, single, single, 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 }, conformers { { x { { -38496, 10, -4 }, { -34267, 10, -4 }, { 49233, 10, -4 }, { 33487, 10, -4 }, { -15959, 10, -4 }, { -36483, 10, -4 }, { 37122, 10, -4 }, { -10127, 10, -4 }, { 3987, 10, -4 }, { -17074, 10, -4 }, { 13703, 10, -4 }, { -31576, 10, -4 }, { 7797, 10, -4 }, { -11695, 10, -4 }, { -29243, 10, -4 }, { 27229, 10, -4 }, { 21322, 10, -4 }, { 31039, 10, -4 }, { -10157, 10, -4 }, { 10524, 10, -4 }, { 346, 10, -4 }, { -17178, 10, -4 }, { -1098, 10, -4 }, { -12858, 10, -4 }, { -4629, 10, -3 }, { 24285, 10, -4 }, { 41478, 10, -4 } }, y { { -18797, 10, -4 }, { 26497, 10, -4 }, { 1623, 10, -4 }, { 3671, 10, -4 }, { 12911, 10, -4 }, { 385, 10, -3 }, { 2086, 10, -4 }, { 445, 10, -4 }, { -47, 10, -4 }, { -1064, 10, -3 }, { 1249, 10, -4 }, { -9105, 10, -4 }, { -1819, 10, -4 }, { -24654, 10, -4 }, { 15256, 10, -4 }, { 773, 10, -4 }, { -2299, 10, -4 }, { -1, 10, -1 }, { 20866, 10, -4 }, { 2624, 10, -4 }, { -2846, 10, -4 }, { -31044, 10, -4 }, { -25372, 10, -4 }, { -28786, 10, -4 }, { 5148, 10, -4 }, { -3682, 10, -4 }, { -1421, 10, -4 } }, z { { -7426, 10, -4 }, { -368, 10, -4 }, { -7556, 10, -4 }, { -22716, 10, -4 }, { 2486, 10, -4 }, { -3925, 10, -4 }, { -10811, 10, -4 }, { 2318, 10, -4 }, { 5837, 10, -4 }, { -912, 10, -4 }, { -4087, 10, -4 }, { -439, 10, -3 }, { 19139, 10, -4 }, { -1404, 10, -4 }, { -578, 10, -4 }, { -711, 10, -4 }, { 22515, 10, -4 }, { 12591, 10, -4 }, { 5011, 10, -4 }, { -14405, 10, -4 }, { 26993, 10, -4 }, { 5601, 10, -4 }, { 118, 10, -3 }, { -1148, 10, -3 }, { -6244, 10, -4 }, { 32872, 10, -4 }, { 15592, 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 "03EAB2E300000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 526607, 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 { 45797, 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 { "10498660 4 18410846634329564973", "11137873 295 16128661825194530685", "11471102 20 15936400144362684498", "11543360 7 18341058505463741548", "11640471 11 17821732719108357628", "11796584 16 18058733490538542558", "12186901 62 18343023281044551701", "12236239 1 17894625942067680841", "12363563 72 16056333730343501694", "12788726 201 17968938733692853619", "13296908 3 17203604904160117898", "13538477 17 18114450266695788931", "15219456 202 17131541834044110601", "15342168 16 15719974499922277766", "15534591 1 17895207587887284144", "15669948 3 18335412495779901875", "16752209 62 18338503210365618795", "16945 1 18340193185428154211", "18186145 218 17704069573294242305", "19049666 15 17489585619513274755", "19422 9 17967524653789857227", "20325693 3 18413114956855557559", "204376 136 15647346272677443192", "20510252 161 18201427117268665625", "20645476 183 17822286933309782563", "20645477 70 15913037712378802276", "20871999 31 18343304777163958309", "21618674 53 17968389978020269377", "21639500 275 16370720465543247796", "21756936 100 17604450543016529024", "22094290 60 18412547647315307735", "22112679 90 18114166523870733832", "23175994 123 16774085076294714992", "23366157 5 17828478068933180411", "23402539 116 18410009919171379316", "23526113 38 16988002665839499390", "23557571 272 18201710812638330584", "23559900 14 17988641844797003994", "23598291 2 17822280233107618226", "474 4 16805611407984961924", "57096353 35 17968087668315461159", "6049 1 17560795571753915177", "7615 1 17822273670276283617", "77492 1 17894620435898502089", "88987 49 18340190938790785480" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 33201, 10, -2 }, { 771, 10, -2 }, { 179, 10, -2 }, { 16, 10, -1 }, { 214, 10, -2 }, { 0, 10, 0 }, { -27, 10, -2 }, { -108, 10, -2 }, { 281, 10, -2 }, { -293, 10, -2 }, { 18, 10, -2 }, { 224, 10, -2 }, { 2, 10, -2 }, { -69, 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 { 719338, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1811, 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 { 1, 3, 4, 2 } } } } }, 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 -0.57", "10 -0.12", "11 -0.15", "12 0.62", "13 -0.15", "14 0.14", "15 0.69", "16 0.13", "17 -0.15", "18 -0.15", "19 0.37", "2 -0.57", "20 0.15", "21 0.15", "25 0.37", "26 0.15", "27 0.15", "3 -0.52", "4 -0.52", "5 -0.54", "6 -0.49", "7 0.91", "8 0.08", "9 0.03" } }, { 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 { 2, 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 { "9", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 3 anion", "1 4 acceptor", "1 5 donor", "1 6 donor", "6 5 6 8 10 12 15 rings", "6 9 11 13 16 17 18 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 9 } } }