PC-Compounds ::= { { id { id cid 67837127 }, 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 }, element { s, o, o, o, o, n, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 11, 11, 12, 12, 14, 14, 14 }, aid2 { 7, 12, 10, 11, 24, 13, 25, 13, 7, 9, 10, 8, 15, 10, 11, 16, 12, 13, 17, 14, 18, 19, 20, 21, 22, 23 }, order { single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 7, above 1, top 6, bottom 8, below 15, parity clockwise, type tetrahedral }, tetrahedral { center 8, above 7, top 10, bottom 11, below 16, parity any, type tetrahedral }, tetrahedral { center 9, above 6, top 12, bottom 13, below 17, parity any, type tetrahedral }, tetrahedral { center 11, above 3, top 8, bottom 14, 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 }, conformers { { x { { 5592, 10, -4 }, { -8243, 10, -4 }, { -38074, 10, -4 }, { 39325, 10, -4 }, { 22923, 10, -4 }, { 3779, 10, -4 }, { -2981, 10, -4 }, { -15719, 10, -4 }, { 17157, 10, -4 }, { -6948, 10, -4 }, { -27728, 10, -4 }, { 17644, 10, -4 }, { 2642, 10, -3 }, { -33148, 10, -4 }, { -3143, 10, -4 }, { -18959, 10, -4 }, { 19282, 10, -4 }, { -25178, 10, -4 }, { 1427, 10, -3 }, { 27562, 10, -4 }, { -35968, 10, -4 }, { -42192, 10, -4 }, { -25809, 10, -4 }, { -34637, 10, -4 }, { 45566, 10, -4 } }, y { { 16015, 10, -4 }, { -23434, 10, -4 }, { -6708, 10, -4 }, { -1102, 10, -4 }, { 5359, 10, -4 }, { -3717, 10, -4 }, { 9046, 10, -4 }, { 951, 10, -4 }, { -5447, 10, -4 }, { -11514, 10, -4 }, { 1967, 10, -4 }, { 2139, 10, -4 }, { 23, 10, -3 }, { 16216, 10, -4 }, { 15516, 10, -4 }, { 1677, 10, -4 }, { -16108, 10, -4 }, { -1026, 10, -4 }, { -4333, 10, -4 }, { 5987, 10, -4 }, { 19568, 10, -4 }, { 16703, 10, -4 }, { 23256, 10, -4 }, { -15798, 10, -4 }, { 2563, 10, -4 } }, z { { 15228, 10, -4 }, { 2914, 10, -4 }, { -104, 10, -3 }, { -3267, 10, -4 }, { -17717, 10, -4 }, { -1993, 10, -4 }, { 561, 10, -4 }, { 3484, 10, -4 }, { 3093, 10, -4 }, { 1279, 10, -4 }, { -5643, 10, -4 }, { 16309, 10, -4 }, { -7192, 10, -4 }, { -6017, 10, -4 }, { -8253, 10, -4 }, { 13979, 10, -4 }, { 4422, 10, -4 }, { -15878, 10, -4 }, { 24475, 10, -4 }, { 18835, 10, -4 }, { 4028, 10, -4 }, { -12177, 10, -4 }, { -10041, 10, -4 }, { -1393, 10, -4 }, { -9888, 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 "040B1CC700000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 306432, 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 { 44673, 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 { "10353120 184 17989211408514998561", "12423570 1 17195435739145920170", "12491281 212 17095534971534117645", "12932764 1 18272921726940724743", "13380536 243 18187355537032849373", "13538477 17 17604702403940532979", "13705890 14 16415181408598303173", "14115302 16 18409173225002992934", "14648413 74 17914324934088244928", "14993402 34 18040150725604355511", "15207287 21 17417807310361803406", "15219456 202 17844242045816866544", "15279308 132 18413101779563876443", "16945 1 18340219543399557784", "18186145 218 17988916773958693177", "20201158 50 17704076183465259878", "20233049 118 18409721833765434656", "20511035 2 17339807036195613368", "20645476 183 17967813851144315011", "20653085 51 17458929100985289348", "21293036 1 18342178877256992237", "22926399 65 18411981329981153172", "23402539 116 18130221563101046284", "23493267 7 17822297846720851211", "23526113 38 18131080345811650902", "23559900 14 18272369759804241786", "25 1 18270397175197265001", "2748010 2 17983850361442347403", "3060560 45 17416664892042233181", "474 4 16154563136769586820", "528886 8 18113054917604327372", "5337951 7 17988924521626001456", "77492 1 17385434423410953186", "81228 2 17487360178235866160", "9981440 41 16667984635857553900" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 2635, 10, -1 }, { 535, 10, -2 }, { 159, 10, -2 }, { 129, 10, -2 }, { 136, 10, -2 }, { 2, 10, -2 }, { -12, 10, -2 }, { -14, 10, -2 }, { -182, 10, -2 }, { 62, 10, -2 }, { 53, 10, -2 }, { -75, 10, -2 }, { -29, 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 { 536915, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1555, 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, 42, 7, 30, 16, 28, 19, 43, 41, 26, 3, 11, 36, 12, 44, 2, 13, 14, 32, 33, 18, 6, 40, 8, 38, 37, 23, 4, 5, 21, 29, 35, 15, 22, 17, 27, 10, 39, 9, 20, 31, 34, 24, 25 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "15", "1 -0.45", "10 0.58", "11 0.28", "12 0.23", "13 0.66", "2 -0.57", "24 0.4", "25 0.5", "3 -0.68", "4 -0.65", "5 -0.57", "6 -0.59", "7 0.44", "8 0.05", "9 0.36" } }, { 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 { 28, 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 { "8", "1 2 acceptor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 5 acceptor", "3 4 5 13 anion", "4 6 7 8 10 rings", "7 1 6 7 8 9 10 12 rings" } } }, count { heavy-atom 14, atom-chiral 4, atom-chiral-def 1, atom-chiral-undef 3, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }