PC-Compounds ::= { { id { id cid 16061034 }, 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, 39, 40, 41, 42, 43, 44, 45, 46, 47 }, element { o, o, c, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 12, 12, 12, 13, 13, 14, 14, 15, 15, 15, 16, 16, 17, 17, 17, 17, 18, 19, 19, 19 }, aid2 { 11, 40, 11, 4, 5, 20, 21, 6, 22, 23, 7, 24, 25, 8, 26, 27, 9, 28, 29, 11, 30, 31, 10, 32, 12, 33, 13, 34, 35, 14, 36, 15, 37, 16, 38, 39, 18, 41, 18, 19, 42, 43, 44, 45, 46, 47 }, order { single, single, double, single, 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, single, single, single, single, double, single, single, single, single, single, single, single, single, single } }, stereo { planar { left 9, ltop 7, lbottom 32, right 10, rtop 12, rbottom 33, parity same, type planar }, planar { left 13, ltop 12, lbottom 36, right 14, rtop 15, rbottom 37, parity same, type planar }, planar { left 16, ltop 15, lbottom 41, right 18, rtop 17, rbottom 44, parity same, 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, 39, 40, 41, 42, 43, 44, 45, 46, 47 }, conformers { { x { { 40811, 10, -4 }, { 43334, 10, -4 }, { -4344, 10, -4 }, { 8131, 10, -4 }, { -16168, 10, -4 }, { 20526, 10, -4 }, { -28799, 10, -4 }, { 24573, 10, -4 }, { -3465, 10, -3 }, { -35925, 10, -4 }, { 37085, 10, -4 }, { -31536, 10, -4 }, { -17315, 10, -4 }, { -9033, 10, -4 }, { -12944, 10, -4 }, { -1026, 10, -3 }, { 12976, 10, -4 }, { 129, 10, -3 }, { 12246, 10, -4 }, { -2383, 10, -4 }, { -6848, 10, -4 }, { 6114, 10, -4 }, { 10407, 10, -4 }, { -18399, 10, -4 }, { -13435, 10, -4 }, { 28917, 10, -4 }, { 18762, 10, -4 }, { -36623, 10, -4 }, { -26789, 10, -4 }, { 16648, 10, -4 }, { 26305, 10, -4 }, { -38123, 10, -4 }, { -4023, 10, -3 }, { -33436, 10, -4 }, { -37959, 10, -4 }, { -1359, 10, -3 }, { 1106, 10, -4 }, { -23524, 10, -4 }, { -7625, 10, -4 }, { 49035, 10, -4 }, { -18207, 10, -4 }, { 13847, 10, -4 }, { 22163, 10, -4 }, { 2295, 10, -4 }, { 12033, 10, -4 }, { 21028, 10, -4 }, { 3339, 10, -4 } }, y { { -3185, 10, -4 }, { 19213, 10, -4 }, { 19923, 10, -4 }, { 26819, 10, -4 }, { 21214, 10, -4 }, { 25208, 10, -4 }, { 14121, 10, -4 }, { 10769, 10, -4 }, { 18607, 10, -4 }, { 11339, 10, -4 }, { 9775, 10, -4 }, { -2965, 10, -4 }, { -3903, 10, -4 }, { -13952, 10, -4 }, { -25519, 10, -4 }, { -22654, 10, -4 }, { -32045, 10, -4 }, { -25561, 10, -4 }, { -47203, 10, -4 }, { 927, 10, -3 }, { 24277, 10, -4 }, { 37515, 10, -4 }, { 22757, 10, -4 }, { 31834, 10, -4 }, { 17016, 10, -4 }, { 30401, 10, -4 }, { 3045, 10, -3 }, { 15521, 10, -4 }, { 3388, 10, -4 }, { 5664, 10, -4 }, { 5467, 10, -4 }, { 28917, 10, -4 }, { 16036, 10, -4 }, { -84, 10, -2 }, { -768, 10, -3 }, { 3818, 10, -4 }, { -13808, 10, -4 }, { -28127, 10, -4 }, { -34445, 10, -4 }, { -4052, 10, -4 }, { -18047, 10, -4 }, { -28986, 10, -4 }, { -28543, 10, -4 }, { -23284, 10, -4 }, { -50507, 10, -4 }, { -51688, 10, -4 }, { -51159, 10, -4 } }, z { { 8666, 10, -4 }, { 118, 10, -2 }, { -7478, 10, -4 }, { -13032, 10, -4 }, { -17155, 10, -4 }, { -4141, 10, -4 }, { -12093, 10, -4 }, { -1165, 10, -4 }, { 1042, 10, -4 }, { 12254, 10, -4 }, { 7189, 10, -4 }, { 13482, 10, -4 }, { 18202, 10, -4 }, { 14978, 10, -4 }, { 6248, 10, -4 }, { -8241, 10, -4 }, { -7603, 10, -4 }, { -14414, 10, -4 }, { -8539, 10, -4 }, { -5944, 10, -4 }, { 2259, 10, -4 }, { -14376, 10, -4 }, { -22967, 10, -4 }, { -18759, 10, -4 }, { -26913, 10, -4 }, { -8945, 10, -4 }, { 5341, 10, -4 }, { -1967, 10, -3 }, { -12072, 10, -4 }, { 4395, 10, -4 }, { -10597, 10, -4 }, { 1336, 10, -4 }, { 21064, 10, -4 }, { 4198, 10, -4 }, { 21033, 10, -4 }, { 24899, 10, -4 }, { 18892, 10, -4 }, { 7455, 10, -4 }, { 9721, 10, -4 }, { 13943, 10, -4 }, { -14031, 10, -4 }, { 2872, 10, -4 }, { -12463, 10, -4 }, { -24992, 10, -4 }, { -18982, 10, -4 }, { -3784, 10, -4 }, { -3553, 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 "00F5126A00000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 101919, 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 { 20354, 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 { "11014199 57 17329432156693681230", "11321824 6 17617964842428680213", "11370993 70 18201725080155457008", "12422481 6 18191330323740013491", "12539773 59 18050586319180838561", "13004483 165 17689428708539991593", "13402501 40 18118974589761726614", "19777482 4 17690830585854863285", "21141583 151 17112419913961994719", "23419403 2 18048891688473818231", "23728640 28 18266738180545794073", "238918 7 18192699065033977434", "35225 105 17128475412078470869", "6438718 38 18262792003549706592" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 37927, 10, -2 }, { 634, 10, -2 }, { 529, 10, -2 }, { 181, 10, -2 }, { 199, 10, -2 }, { 486, 10, -2 }, { -12, 10, -2 }, { -421, 10, -2 }, { -285, 10, -2 }, { 382, 10, -2 }, { 235, 10, -2 }, { -62, 10, -2 }, { 1, 10, -2 }, { 197, 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 { 711269, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2342, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 2, 19, 67, 34, 63, 31, 64, 71, 56, 58, 39, 54, 59, 57, 6, 1, 68, 32, 37, 7, 22, 50, 3, 8, 48, 18, 42, 10, 40, 52, 36, 35, 66, 49, 17, 51, 5, 9, 21, 24, 60, 45, 4, 30, 26, 53, 47, 69, 43, 15, 13, 11, 46, 14, 61, 70, 62, 29, 55, 44, 65, 16, 41, 38, 12, 28, 72, 27, 25, 33, 20, 23 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "21", "1 -0.65", "10 -0.29", "11 0.66", "12 0.28", "13 -0.29", "14 -0.29", "15 0.28", "16 -0.29", "17 0.14", "18 -0.29", "2 -0.57", "32 0.15", "33 0.15", "36 0.15", "37 0.15", "40 0.5", "41 0.15", "44 0.15", "7 0.14", "8 0.06", "9 -0.29" } }, { 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 { 12, 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 { "4", "1 1 acceptor", "1 19 hydrophobe", "1 2 acceptor", "3 1 2 11 anion" } } }, count { heavy-atom 19, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 3, bond-chiral-def 3, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }