PC-Compounds ::= { { id { id cid 448697 }, 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 }, element { s, o, o, o, o, o, n, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 15, 15 }, aid2 { 8, 10, 14, 29, 15, 30, 14, 16, 31, 16, 9, 10, 19, 9, 12, 13, 14, 17, 11, 18, 15, 16, 20, 21, 22, 23, 24, 25, 26, 27, 28 }, order { single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 9, above 7, top 14, bottom 8, below 17, parity counterclockwise, type tetrahedral }, tetrahedral { center 10, above 1, top 7, bottom 11, below 18, parity clockwise, type tetrahedral }, tetrahedral { center 11, above 10, top 15, bottom 16, below 20, parity clockwise, 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 }, conformers { { x { { 614, 10, -4 }, { 39379, 10, -4 }, { -33775, 10, -4 }, { 21313, 10, -4 }, { -25595, 10, -4 }, { -34991, 10, -4 }, { 5401, 10, -4 }, { 15071, 10, -4 }, { 18195, 10, -4 }, { -3583, 10, -4 }, { -18053, 10, -4 }, { 10764, 10, -4 }, { 26583, 10, -4 }, { 26107, 10, -4 }, { -20266, 10, -4 }, { -27164, 10, -4 }, { 23698, 10, -4 }, { -2095, 10, -4 }, { 6609, 10, -4 }, { -20859, 10, -4 }, { 3081, 10, -4 }, { 19343, 10, -4 }, { 7063, 10, -4 }, { 29363, 10, -4 }, { 23987, 10, -4 }, { 35499, 10, -4 }, { -18648, 10, -4 }, { -14005, 10, -4 }, { 44718, 10, -4 }, { -34802, 10, -4 }, { -3144, 10, -3 } }, y { { -2563, 10, -4 }, { 7433, 10, -4 }, { -13735, 10, -4 }, { 20706, 10, -4 }, { 21449, 10, -4 }, { 1167, 10, -4 }, { 948, 10, -4 }, { -11084, 10, -4 }, { -2798, 10, -4 }, { 5913, 10, -4 }, { 3262, 10, -4 }, { -25374, 10, -4 }, { -11663, 10, -4 }, { 9798, 10, -4 }, { -11629, 10, -4 }, { 8168, 10, -4 }, { -8872, 10, -4 }, { 1664, 10, -3 }, { 7834, 10, -4 }, { 8913, 10, -4 }, { -25732, 10, -4 }, { -30973, 10, -4 }, { -3089, 10, -3 }, { -1755, 10, -4 }, { -17832, 10, -4 }, { -16093, 10, -4 }, { -179, 10, -2 }, { -15218, 10, -4 }, { 15535, 10, -4 }, { -23247, 10, -4 }, { 24562, 10, -4 } }, z { { 13278, 10, -4 }, { -577, 10, -3 }, { -12869, 10, -4 }, { -1639, 10, -4 }, { 7415, 10, -4 }, { 11289, 10, -4 }, { -12758, 10, -4 }, { 602, 10, -3 }, { -6614, 10, -4 }, { -2304, 10, -4 }, { -6155, 10, -4 }, { 2308, 10, -4 }, { 16073, 10, -4 }, { -4356, 10, -4 }, { -8921, 10, -4 }, { 5002, 10, -4 }, { -13913, 10, -4 }, { -738, 10, -4 }, { -20164, 10, -4 }, { -15146, 10, -4 }, { -5445, 10, -4 }, { -1616, 10, -4 }, { 11032, 10, -4 }, { 19833, 10, -4 }, { 24759, 10, -4 }, { 1149, 10, -3 }, { -113, 10, -4 }, { -17138, 10, -4 }, { -4326, 10, -4 }, { -14613, 10, -4 }, { 14653, 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 "0006D8B900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 369518, 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 { 61014, 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 { "10980938 120 18263090941573422008", "12326174 3 17822571590994052546", "12346645 44 18335988640031111988", "12423570 1 16192885261899145378", "12491281 212 18335707169180381730", "12932764 1 18334296444111704485", "13296908 3 16008746870750097859", "13380536 127 18273207621174941503", "13538477 17 18201434757767571317", "14787075 74 17256801724917236695", "15219456 202 16587737620862998130", "15279307 12 18342177747891966871", "15279308 10 18412261709936369149", "15775835 57 18409737256824020540", "15852999 172 17096073813720127195", "16945 1 18264762169145791358", "18186145 218 18411139173220930732", "19422 9 18273214200848886206", "201361 129 18337963289768232936", "20233049 118 17130989746311089280", "20279233 1 16008746905410503523", "20559304 39 18339646611805107513", "20645476 183 18129667396323934141", "20645477 70 17895739730288633375", "21061003 4 17388531601685372954", "21501502 16 18336257968470862530", "21524375 3 18115590490814195340", "21730867 7 17749394754005731056", "22445834 79 18336549309230129651", "23236772 104 18341051929710380351", "23402539 116 18343584053819066052", "23419403 2 12979722074552436954", "23493267 7 17417542310520612377", "23526113 38 15553900874965520629", "23557571 272 17274809273038147793", "23598291 2 18339920411717588230", "2748010 2 16153705362838323047", "305870 269 18335143063896666436", "3248919 1 18059282184941029215", "474 4 18115593801627936444", "53748568 43 18342179951093781375", "633830 44 18188507842778702636", "7364860 26 18265623086887561326", "7615 1 18339066121347569997", "77492 1 18410568479124813943", "81228 2 17105100989373884610", "88987 49 17703497814473666293" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 29879, 10, -2 }, { 552, 10, -2 }, { 201, 10, -2 }, { 135, 10, -2 }, { 134, 10, -2 }, { 24, 10, -2 }, { 18, 10, -2 }, { -88, 10, -2 }, { 9, 10, -2 }, { -56, 10, -2 }, { 8, 10, -2 }, { 26, 10, -2 }, { 25, 10, -2 }, { -131, 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 { 593543, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1789, 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, 18, 7, 19, 24, 4, 6, 15, 21, 5, 10, 20, 22, 8, 12, 11, 14, 17, 23, 2, 3, 16, 9, 13 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "18", "1 -0.46", "10 0.5", "11 0.06", "14 0.66", "15 0.28", "16 0.66", "19 0.36", "2 -0.65", "29 0.5", "3 -0.68", "30 0.4", "31 0.5", "4 -0.57", "5 -0.65", "6 -0.57", "7 -0.9", "8 0.23", "9 0.33" } }, { 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 { 5, 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 { "12", "1 2 acceptor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 cation", "1 7 donor", "3 2 4 14 anion", "3 5 6 16 anion", "3 8 12 13 hydrophobe", "5 1 7 8 9 10 rings" } } }, count { heavy-atom 16, atom-chiral 3, atom-chiral-def 3, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }