PC-Compounds ::= { { id { id cid 23275018 }, 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 }, element { cl, cl, cl, cl, cl, cl, cl, cl, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 5, 6, 7, 8, 9, 9, 9, 9, 10, 10, 10, 11, 11, 11, 11, 12, 12, 13, 13, 15, 16, 17, 18 }, aid2 { 13, 14, 14, 16, 16, 17, 17, 18, 10, 12, 13, 19, 15, 16, 17, 12, 14, 15, 20, 21, 22, 14, 23, 18, 24, 25, 26 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single } }, stereo { tetrahedral { center 9, above 10, top 12, bottom 13, below 19, parity any, type tetrahedral }, tetrahedral { center 11, above 12, top 14, bottom 15, below 20, parity any, type tetrahedral }, tetrahedral { center 13, above 1, top 9, bottom 14, below 23, parity any, type tetrahedral }, planar { left 15, ltop 10, lbottom 11, right 18, rtop 26, rbottom 8, parity opposite, type planar } }, 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 }, conformers { { x { { -21922, 10, -4 }, { -37577, 10, -4 }, { -23539, 10, -4 }, { 19459, 10, -4 }, { 2674, 10, -3 }, { 22949, 10, -4 }, { 22762, 10, -4 }, { -5039, 10, -4 }, { -907, 10, -4 }, { 9354, 10, -4 }, { -12136, 10, -4 }, { -7265, 10, -4 }, { -13188, 10, -4 }, { -21194, 10, -4 }, { 1095, 10, -4 }, { 22188, 10, -4 }, { 13422, 10, -4 }, { 4798, 10, -4 }, { 297, 10, -3 }, { -17248, 10, -4 }, { -15638, 10, -4 }, { -1231, 10, -4 }, { -10394, 10, -4 }, { 30822, 10, -4 }, { 5004, 10, -4 }, { 14408, 10, -4 } }, y { { 28827, 10, -4 }, { 3698, 10, -4 }, { -984, 10, -3 }, { -8067, 10, -4 }, { 18058, 10, -4 }, { -993, 10, -3 }, { 18849, 10, -4 }, { -37221, 10, -4 }, { 12053, 10, -4 }, { 1539, 10, -4 }, { -7096, 10, -4 }, { 4446, 10, -4 }, { 13717, 10, -4 }, { 45, 10, -3 }, { -111, 10, -2 }, { 1439, 10, -4 }, { 3841, 10, -4 }, { -23662, 10, -4 }, { 21852, 10, -4 }, { -14911, 10, -4 }, { 10076, 10, -4 }, { 1987, 10, -4 }, { 15043, 10, -4 }, { -3185, 10, -4 }, { 4514, 10, -4 }, { -26978, 10, -4 } }, z { { -631, 10, -4 }, { 4129, 10, -4 }, { -16926, 10, -4 }, { 22624, 10, -4 }, { 12004, 10, -4 }, { -21052, 10, -4 }, { -16575, 10, -4 }, { 2023, 10, -4 }, { 4842, 10, -4 }, { -61, 10, -3 }, { 7784, 10, -4 }, { 16625, 10, -4 }, { -4641, 10, -4 }, { -2343, 10, -4 }, { 1394, 10, -4 }, { 794, 10, -3 }, { -15235, 10, -4 }, { -135, 10, -3 }, { 76, 10, -2 }, { 1345, 10, -3 }, { 20942, 10, -4 }, { 25235, 10, -4 }, { -15083, 10, -4 }, { 3129, 10, -4 }, { -22115, 10, -4 }, { -4879, 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 "0163260A00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 1037051, 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 { 5074, 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 { "10863032 1 17613408440198975216", "10948715 1 17916859252481716976", "11680986 33 17691673499077878203", "12423570 1 15371678864280856643", "13024252 1 15651856645136066636", "13134695 92 17114649727885616429", "13299463 15 18199771174967840421", "13898156 1 17752754999142886802", "14181834 199 17622988120034558695", "144361 1 17905346038588505629", "14817 1 12278232663914995762", "15207287 21 17772164643289828262", "15490181 7 18271803454790174949", "15490181 8 18188214199827111723", "15852999 172 18201153364416364398", "15881359 60 16694421301513479270", "16945 1 18053635028685453297", "18981168 100 17970629584891494813", "20511035 2 17764586521794335269", "20691752 17 18343017830794532191", "22112679 90 17758962906096454962", "22344851 12 13917725219379484977", "22344851 262 17974840683907086969", "22344851 341 18130216065289764603", "22802520 49 17986413258696231830", "23402539 116 17912058836507545223", "23419403 2 16175626060073826370", "23526113 38 17914922875330072230", "23557571 272 17981613967940122824", "2748010 2 18195265501034984419", "430814 3 16300392403338094316", "5845 1 14203346475913197738", "7364860 26 18052531071898472707", "81228 2 17836102421313839579" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 38539, 10, -2 }, { 418, 10, -2 }, { 307, 10, -2 }, { 198, 10, -2 }, { 15, 10, -1 }, { 158, 10, -2 }, { -2, 10, -1 }, { -172, 10, -2 }, { -27, 10, -2 }, { 5, 10, -1 }, { -1, 10, -1 }, { -14, 10, -1 }, { 1, 10, -1 }, { -19, 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 { 746316, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2277, 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 "2010.07.16" }, value ivec { 1, 2, 4, 5, 3 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "17", "1 -0.29", "10 0.14", "11 0.14", "13 0.29", "14 0.58", "15 -0.28", "16 0.58", "17 0.58", "18 -0.01", "2 -0.29", "26 0.15", "3 -0.29", "4 -0.29", "5 -0.29", "6 -0.29", "7 -0.29", "8 -0.14" } }, { 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 { 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 { "1", "7 9 10 11 12 13 14 15 rings" } } }, count { heavy-atom 18, atom-chiral 3, atom-chiral-def 0, atom-chiral-undef 3, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }