PC-Compounds ::= { { id { id cid 108107 }, 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, 33, 34, 35, 36 }, element { cl, o, n, n, n, n, n, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 18, 18, 19, 19, 20, 21 }, aid2 { 22, 16, 15, 16, 27, 11, 15, 14, 22, 17, 21, 15, 31, 32, 17, 33, 34, 21, 35, 36, 11, 12, 13, 23, 24, 18, 25, 19, 26, 16, 17, 20, 28, 20, 29, 30, 22 }, order { single, double, single, single, single, single, double, single, double, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, double, double, single, single, 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, 28, 29, 30, 31, 32, 33, 34, 35, 36 }, conformers { { x { { 52794, 10, -4 }, { 1552, 10, -4 }, { 5069, 10, -4 }, { -17843, 10, -4 }, { 30699, 10, -4 }, { 42671, 10, -4 }, { -8764, 10, -4 }, { 21182, 10, -4 }, { 63962, 10, -4 }, { -4175, 10, -3 }, { -31342, 10, -4 }, { -46911, 10, -4 }, { -4609, 10, -3 }, { 23747, 10, -4 }, { -8028, 10, -4 }, { 9072, 10, -4 }, { 29328, 10, -4 }, { -56572, 10, -4 }, { -5575, 10, -3 }, { -60991, 10, -4 }, { 49923, 10, -4 }, { 44043, 10, -4 }, { -33186, 10, -4 }, { -32646, 10, -4 }, { -43523, 10, -4 }, { -4206, 10, -3 }, { 1244, 10, -3 }, { -60649, 10, -4 }, { -59188, 10, -4 }, { -6851, 10, -3 }, { -17608, 10, -4 }, { -364, 10, -4 }, { 25949, 10, -4 }, { 11817, 10, -4 }, { 69671, 10, -4 }, { 67912, 10, -4 } }, y { { -19997, 10, -4 }, { 10107, 10, -4 }, { -12314, 10, -4 }, { -9051, 10, -4 }, { -784, 10, -3 }, { 16759, 10, -4 }, { -30558, 10, -4 }, { 25837, 10, -4 }, { 7377, 10, -4 }, { -4083, 10, -4 }, { -1443, 10, -3 }, { 3871, 10, -4 }, { -2599, 10, -4 }, { 2925, 10, -4 }, { -17201, 10, -4 }, { 727, 10, -4 }, { 14962, 10, -4 }, { 13472, 10, -4 }, { 7002, 10, -4 }, { 15038, 10, -4 }, { 6039, 10, -4 }, { -6042, 10, -4 }, { -18235, 10, -4 }, { -22939, 10, -4 }, { 2752, 10, -4 }, { -8788, 10, -4 }, { -19099, 10, -4 }, { 19733, 10, -4 }, { 8226, 10, -4 }, { 22515, 10, -4 }, { -35404, 10, -4 }, { -36051, 10, -4 }, { 34496, 10, -4 }, { 26512, 10, -4 }, { -884, 10, -4 }, { 16387, 10, -4 } }, z { { -905, 10, -3 }, { -1714, 10, -4 }, { 3901, 10, -4 }, { 2679, 10, -4 }, { -359, 10, -3 }, { 2594, 10, -4 }, { 7992, 10, -4 }, { 7089, 10, -4 }, { -1988, 10, -4 }, { 457, 10, -4 }, { 3702, 10, -4 }, { 10608, 10, -4 }, { -12654, 10, -4 }, { 163, 10, -4 }, { 4809, 10, -4 }, { 773, 10, -4 }, { 3212, 10, -4 }, { 7597, 10, -4 }, { -15666, 10, -4 }, { -554, 10, -3 }, { -1168, 10, -4 }, { -4205, 10, -4 }, { 13839, 10, -4 }, { -3121, 10, -4 }, { 20869, 10, -4 }, { -20622, 10, -4 }, { 5659, 10, -4 }, { 15479, 10, -4 }, { -25895, 10, -4 }, { -7886, 10, -4 }, { 9023, 10, -4 }, { 9464, 10, -4 }, { 9301, 10, -4 }, { 3313, 10, -4 }, { -692, 10, -4 }, { 399, 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 "0001A64B00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 744109, 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 { 50792, 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 { "10066227 112 18187086195703279732", "10835480 77 18340484582101312280", "11089746 13 17989203772047256984", "12596602 18 13334741210976154957", "13533116 47 17917431978487728514", "13544592 145 18408046212652388246", "14848160 23 12247679361671640125", "15003188 100 18337100268099272989", "15183329 4 18343584014457394055", "1601671 61 17603865598113267325", "17349148 13 13326580695345355307", "17780758 139 11602816887941442927", "18222031 100 14261636131820380490", "19489759 90 14979961358980824259", "200 152 17418379103235986587", "20281389 69 18040996254351781121", "20832881 197 18337392643502741586", "21033648 29 18262512701758012425", "21279426 13 18410016502871168070", "21421861 104 17677033678285745282", "221357 26 18342171137858248525", "2215653 11 18271812311171280958", "22289505 5 18342740736958860708", "23198884 109 17989202638803346117", "23402539 116 17918276445998014969", "23402655 69 18343863337718825439", "23559900 14 18271525385775362264", "2838139 119 18273213089001027969", "293599 30 18260547822828655987", "29717793 49 17632583717124344846", "3004659 81 18261679186662094310", "335352 9 18410295796553086254", "3459 83 18059017176832319687", "38695281 34 18272933791446623439", "5104073 3 18188205502312811162", "5385378 56 18115027386268546395", "59124914 9 18337110069087918529", "59755656 215 18262238807050334926", "59755656 520 18409731760189379059", "6328613 192 18262806284443053444", "633830 44 18335975454254900471", "9996256 80 18410577331749198123" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 41388, 10, -2 }, { 1647, 10, -2 }, { 232, 10, -2 }, { 103, 10, -2 }, { 331, 10, -2 }, { 55, 10, -2 }, { -22, 10, -2 }, { -509, 10, -2 }, { -378, 10, -2 }, { -109, 10, -2 }, { 49, 10, -2 }, { 128, 10, -2 }, { 4, 10, -2 }, { 103, 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 { 873544, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2322, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 34, 13, 24, 38, 43, 12, 36, 37, 18, 22, 9, 16, 40, 42, 39, 33, 32, 35, 10, 47, 41, 31, 14, 26, 48, 21, 2, 29, 46, 25, 11, 5, 30, 3, 44, 19, 15, 27, 4, 28, 6, 20, 7, 45, 23, 8, 17 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "34", "1 -0.18", "10 -0.14", "11 0.39", "12 -0.15", "13 -0.15", "14 0.4", "15 0.56", "16 0.54", "17 0.41", "18 -0.15", "19 -0.15", "2 -0.57", "20 -0.15", "21 0.41", "22 0.49", "25 0.15", "26 0.15", "27 0.37", "28 0.15", "29 0.15", "3 -0.49", "30 0.15", "31 0.4", "32 0.4", "33 0.4", "34 0.4", "35 0.4", "36 0.4", "4 -0.7", "5 -0.62", "6 -0.62", "7 -0.85", "8 -0.9", "9 -0.9" } }, { 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 { "10", "1 2 acceptor", "1 3 donor", "1 5 acceptor", "1 7 donor", "1 8 cation", "1 8 donor", "1 9 donor", "3 6 9 21 cation", "6 10 12 13 18 19 20 rings", "6 5 6 14 17 21 22 rings" } } }, count { heavy-atom 22, 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 54 } } }