PC-Compounds ::= { { id { id cid 5281951 }, 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, 37, 38 }, element { s, s, s, s, o, o, o, o, o, o, n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 2, 2, 3, 4, 5, 6, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 16, 17, 17, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 24, 25, 26 }, aid2 { 5, 7, 8, 15, 6, 9, 10, 16, 27, 28, 37, 38, 23, 27, 24, 28, 15, 17, 19, 16, 18, 20, 21, 22, 18, 29, 30, 25, 31, 26, 32, 23, 33, 24, 34, 25, 26, 35, 36 }, order { single, double, double, single, single, double, double, single, double, double, single, single, single, double, single, double, double, single, single, double, single, single, single, single, double, single, single, double, single, double, single, double, single, double, single, single, single, single, single } }, stereo { planar { left 17, ltop 13, lbottom 29, right 18, rtop 30, rbottom 14, 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, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38 }, conformers { { x { { 20829, 10, -4 }, { -20545, 10, -4 }, { 70949, 10, -4 }, { -71061, 10, -4 }, { 14324, 10, -4 }, { -13951, 10, -4 }, { 9932, 10, -4 }, { 32386, 10, -4 }, { -31847, 10, -4 }, { -9857, 10, -4 }, { 59813, 10, -4 }, { -59968, 10, -4 }, { 18334, 10, -4 }, { -18578, 10, -4 }, { 26907, 10, -4 }, { -26842, 10, -4 }, { 3843, 10, -4 }, { -3905, 10, -4 }, { 23575, 10, -4 }, { -23829, 10, -4 }, { 40723, 10, -4 }, { -40684, 10, -4 }, { 45963, 10, -4 }, { -46095, 10, -4 }, { 37389, 10, -4 }, { -37667, 10, -4 }, { 64441, 10, -4 }, { -64578, 10, -4 }, { -772, 10, -4 }, { 657, 10, -4 }, { 17045, 10, -4 }, { -17419, 10, -4 }, { 47624, 10, -4 }, { -47453, 10, -4 }, { 4136, 10, -3 }, { -41772, 10, -4 }, { 5163, 10, -4 }, { -20198, 10, -4 } }, y { { 26284, 10, -4 }, { -26083, 10, -4 }, { -11801, 10, -4 }, { 12471, 10, -4 }, { 26192, 10, -4 }, { -25065, 10, -4 }, { 28374, 10, -4 }, { 35085, 10, -4 }, { -35179, 10, -4 }, { -28402, 10, -4 }, { -6579, 10, -4 }, { 5968, 10, -4 }, { -867, 10, -4 }, { 842, 10, -4 }, { 10021, 10, -4 }, { -10057, 10, -4 }, { 655, 10, -4 }, { -507, 10, -4 }, { -13655, 10, -4 }, { 13422, 10, -4 }, { 812, 10, -3 }, { -8345, 10, -4 }, { -4668, 10, -4 }, { 4251, 10, -4 }, { -15555, 10, -4 }, { 15134, 10, -4 }, { -879, 10, -3 }, { 8734, 10, -4 }, { 2643, 10, -4 }, { -2516, 10, -4 }, { -22259, 10, -4 }, { 22012, 10, -4 }, { 16425, 10, -4 }, { -16668, 10, -4 }, { -25563, 10, -4 }, { 24991, 10, -4 }, { 22674, 10, -4 }, { -22655, 10, -4 } }, z { { 1539, 10, -4 }, { -426, 10, -4 }, { -18444, 10, -4 }, { 17665, 10, -4 }, { -13442, 10, -4 }, { 14481, 10, -4 }, { 1093, 10, -3 }, { 1432, 10, -4 }, { 501, 10, -4 }, { -9987, 10, -4 }, { 6425, 10, -4 }, { -6919, 10, -4 }, { 5535, 10, -4 }, { -597, 10, -3 }, { 3946, 10, -4 }, { -3703, 10, -4 }, { 5276, 10, -4 }, { -5748, 10, -4 }, { 7426, 10, -4 }, { -8543, 10, -4 }, { 4246, 10, -4 }, { -4016, 10, -4 }, { 6136, 10, -4 }, { -6592, 10, -4 }, { 7727, 10, -4 }, { -8856, 10, -4 }, { -4207, 10, -4 }, { 359, 10, -3 }, { 14924, 10, -4 }, { -15417, 10, -4 }, { 8691, 10, -4 }, { -10319, 10, -4 }, { 3025, 10, -4 }, { -2287, 10, -4 }, { 9227, 10, -4 }, { -10895, 10, -4 }, { -14142, 10, -4 }, { 21719, 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 "0050989F00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 689035, 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 { 71181, 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 { "11405975 8 18337946900077949657", "11578080 2 17557968813105242737", "12553582 1 18263902403009033966", "12633257 1 18412541020507785117", "12788726 201 18057596573591731792", "13140716 1 18336545019016834287", "13914758 101 15554171371926928435", "14020679 6 17967254204273900579", "14341114 176 18409164428435522261", "14617045 38 18334576806924279506", "15183329 4 18410849932505258343", "15238133 3 17561367279525812009", "15475509 8 18200603492796478564", "15537594 2 17894622643612295914", "17492 89 18119523490798417138", "18608769 82 17676496063885525395", "19319366 153 17603862252846148674", "20286276 3 18121218941896496138", "21033648 144 18265314265928184093", "21033648 29 17631430389546197162", "21133410 127 17606102129762900261", "21133410 171 16969077008716142746", "21267235 1 18410294683539306364", "21781055 127 17843991202837574173", "21792961 116 17968386628858440706", "221490 88 18263641943434111346", "23559900 14 18341038714022242184", "23569917 315 18342740750166354711", "23622692 88 18408882927878457517", "249057 3 18410572894250889636", "3004659 81 18335136484681885388", "3178227 256 18261117327250155801", "335352 9 18410851066381925663", "350125 39 18335134250940741125", "3633792 109 14404914522606222799", "4073 2 18115303509852961482", "44062 13 18340484564457381990", "5104073 3 18263351658957172729", "5265222 85 18334866060376920446", "59755656 215 18341895143660682406", "59755656 520 18413386519449065303", "9709674 26 18045494467995412034" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 54645, 10, -2 }, { 1655, 10, -2 }, { 333, 10, -2 }, { 13, 10, -1 }, { 17, 10, -2 }, { 7, 10, -2 }, { 3, 10, -2 }, { 9, 10, -2 }, { 31, 10, -2 }, { -5, 10, -2 }, { -13, 10, -2 }, { -2, 10, -2 }, { 2, 10, -2 }, { 12, 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 { 113399, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3125, 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, 18, 24, 17, 22, 23, 21, 27, 16, 7, 26, 3, 19, 11, 14, 28, 2, 20, 8, 15, 30, 12, 13, 4, 29, 10, 25, 9, 6, 5 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "38", "1 1.49", "10 -0.65", "11 -0.48", "12 -0.48", "13 0.03", "14 0.03", "15 -0.01", "16 -0.01", "17 -0.18", "18 -0.18", "19 -0.15", "2 1.49", "20 -0.15", "21 -0.15", "22 -0.15", "23 0.18", "24 0.18", "25 -0.15", "26 -0.15", "27 0.57", "28 0.57", "29 0.15", "3 -0.27", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.5", "38 0.5", "4 -0.27", "5 -0.68", "6 -0.68", "7 -0.65", "8 -0.65", "9 -0.65" } }, { 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 { 6, 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 { "14", "1 10 acceptor", "1 11 acceptor", "1 12 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 8 acceptor", "1 9 acceptor", "4 1 5 7 8 anion", "4 2 6 9 10 anion", "6 13 15 19 21 23 25 rings", "6 14 16 20 22 24 26 rings" } } }, count { heavy-atom 28, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }