PC-Compounds ::= { { id { id cid 3083577 }, 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, 32 }, element { n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 2, 2, 2, 3, 3, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 11, 11, 12, 13, 13, 14, 15, 15, 16 }, aid2 { 4, 11, 25, 12, 14, 30, 4, 5, 7, 17, 6, 18, 8, 19, 20, 10, 21, 22, 9, 13, 11, 23, 24, 10, 12, 14, 26, 27, 15, 16, 28, 29, 16, 31, 32 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, double, double, single, single, single, single, single } }, stereo { tetrahedral { center 3, above 4, top 5, bottom 7, below 17, parity any, type tetrahedral }, tetrahedral { center 4, above 1, top 3, bottom 6, 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, 26, 27, 28, 29, 30, 31, 32 }, conformers { { x { { 3047, 10, -3 }, { -276, 10, -2 }, { 11482, 10, -4 }, { 15845, 10, -4 }, { 18374, 10, -4 }, { 9207, 10, -4 }, { -3571, 10, -4 }, { 33462, 10, -4 }, { -10629, 10, -4 }, { -5483, 10, -4 }, { 37042, 10, -4 }, { -24353, 10, -4 }, { -11053, 10, -4 }, { -16222, 10, -4 }, { -31977, 10, -4 }, { -24993, 10, -4 }, { 14607, 10, -4 }, { 12382, 10, -4 }, { 16148, 10, -4 }, { 14601, 10, -4 }, { 1113, 10, -3 }, { 13449, 10, -4 }, { 38201, 10, -4 }, { 37468, 10, -4 }, { 33009, 10, -4 }, { 3458, 10, -3 }, { 47885, 10, -4 }, { -6089, 10, -4 }, { -16925, 10, -4 }, { -3696, 10, -3 }, { -42748, 10, -4 }, { -30574, 10, -4 } }, y { { 7128, 10, -4 }, { 15777, 10, -4 }, { -8671, 10, -4 }, { 5846, 10, -4 }, { -12704, 10, -4 }, { 17603, 10, -4 }, { -959, 10, -3 }, { -1086, 10, -3 }, { 225, 10, -3 }, { 15331, 10, -4 }, { 3334, 10, -4 }, { 255, 10, -3 }, { -21387, 10, -4 }, { 23606, 10, -4 }, { -9118, 10, -4 }, { -21096, 10, -4 }, { -15612, 10, -4 }, { 702, 10, -3 }, { -23164, 10, -4 }, { -6686, 10, -4 }, { 27121, 10, -4 }, { 18322, 10, -4 }, { -13108, 10, -4 }, { -18033, 10, -4 }, { 16708, 10, -4 }, { 10429, 10, -4 }, { 3951, 10, -4 }, { -30895, 10, -4 }, { 34286, 10, -4 }, { 19275, 10, -4 }, { -9012, 10, -4 }, { -30417, 10, -4 } }, z { { -8896, 10, -4 }, { 3402, 10, -4 }, { -4047, 10, -4 }, { -846, 10, -3 }, { 9047, 10, -4 }, { -397, 10, -4 }, { -2689, 10, -4 }, { 7879, 10, -4 }, { -262, 10, -4 }, { 868, 10, -4 }, { 359, 10, -3 }, { 1293, 10, -4 }, { -3345, 10, -4 }, { 317, 10, -3 }, { 596, 10, -4 }, { -1748, 10, -4 }, { -11977, 10, -4 }, { -18839, 10, -4 }, { 11482, 10, -4 }, { 17417, 10, -4 }, { -5491, 10, -4 }, { 9681, 10, -4 }, { 17501, 10, -4 }, { 604, 10, -4 }, { -11291, 10, -4 }, { 11569, 10, -4 }, { 2134, 10, -4 }, { -5106, 10, -4 }, { 4679, 10, -4 }, { 491, 10, -3 }, { 1811, 10, -4 }, { -2328, 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 "002F0D3900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 28851, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 40872, 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 { "10967382 1 18195247719790945805", "11132069 177 18411696556717141344", "11578080 2 17751889584771409588", "12202030 40 14563103463707044880", "12251169 10 18263923237700201698", "12382932 28 18341332184615763640", "12553582 1 18196374942580078799", "13140716 1 18196657521447183123", "13172582 1 18265055734392052169", "13221675 6 18339085985402664870", "13380535 76 18268989778812397677", "13538477 17 18335701633014984006", "14144814 61 18410293609844721314", "15076042 46 18339922614993476338", "15375462 189 18261960763952966883", "15375462 478 18410287038518566758", "15442244 35 18336542699534268370", "15669948 3 18413108385392298286", "15775835 57 18335990783045732424", "16752209 62 18412256229673955791", "16945 1 18413113878581415357", "17804303 29 18197778791738340210", "1813 80 17025159523751768302", "19868273 325 18340487862843915983", "20510252 161 18202005404038747241", "20525323 117 18342733005405694383", "20559304 39 18408323319541675282", "20871998 184 18201999936661488871", "21249577 28 18408605898192975812", "21267235 1 18408612478130755314", "21501502 16 18408887342962536052", "22445834 79 18187359879371672058", "22802520 49 17773056166957903182", "23184049 29 18268991058264284901", "23236772 104 18260265256787756226", "232386 152 18410576201607881198", "2334 1 17691690403768429205", "23388829 49 18336823199146870166", "23402539 116 18272639169611319351", "23419403 2 17762291024509003949", "23463225 33 18335139769682981260", "23552423 10 17974853070824922773", "23557571 272 18131355228271823650", "23559900 14 18201444632493471116", "2748010 2 17907310844761776557", "3312278 4 18262238948837041923", "34934 24 18054223503661195821", "427121 178 16195136022320229099", "53812654 25 18341887536772220143", "58807428 26 18050568439348036115", "6992083 37 18187930504294507636", "7097593 13 17972865974367959322", "7364860 26 17767966793757519105", "77492 1 18113058237946369574", "90316 7 18116419372041808040", "90525 40 18412265008334083119" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 31931, 10, -2 }, { 535, 10, -2 }, { 242, 10, -2 }, { 83, 10, -2 }, { 241, 10, -2 }, { 27, 10, -2 }, { -1, 10, -2 }, { -74, 10, -2 }, { 6, 10, -1 }, { -14, 10, -1 }, { 12, 10, -2 }, { 4, 10, -1 }, { -5, 10, -2 }, { -68, 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 { 715207, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1671, 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 "2010.05.05" }, 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 { "19", "1 -0.9", "10 -0.18", "11 0.27", "12 -0.15", "13 -0.15", "14 -0.3", "15 -0.15", "16 -0.15", "2 0.03", "25 0.36", "28 0.15", "29 0.15", "3 0.14", "30 0.27", "31 0.15", "32 0.15", "4 0.27", "6 0.18", "7 -0.14" } }, { 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 { 1, 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 { "8", "1 1 cation", "1 1 donor", "1 2 cation", "1 2 donor", "5 2 9 10 12 14 rings", "6 1 3 4 5 8 11 rings", "6 3 4 6 7 9 10 rings", "6 7 9 12 13 15 16 rings" } } }, count { heavy-atom 16, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }