PC-Compounds ::= { { id { id cid 15051753 }, 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, o, o, o, o, o, o, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 6, 6, 7, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 15, 15, 16, 16, 16, 17, 17, 18, 19, 19, 20, 21, 21, 22, 23, 23, 24, 25, 25, 25, 28, 28, 28 }, aid2 { 10, 14, 14, 22, 19, 27, 20, 39, 22, 26, 28, 26, 27, 12, 13, 31, 15, 18, 27, 43, 44, 13, 14, 29, 15, 30, 16, 32, 33, 17, 19, 34, 18, 20, 21, 35, 36, 24, 23, 37, 25, 24, 26, 38, 40, 41, 42, 45, 46, 47 }, order { single, single, single, single, single, single, single, single, double, single, single, double, 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, double, double, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 12, above 9, top 13, bottom 14, below 29, parity any, type tetrahedral }, tetrahedral { center 13, above 9, top 12, bottom 15, below 30, parity any, type tetrahedral }, tetrahedral { center 14, above 1, top 2, bottom 12, below 16, parity any, type tetrahedral }, tetrahedral { center 16, above 14, top 17, bottom 19, below 34, 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, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47 }, conformers { { x { { 12728, 10, -4 }, { 32388, 10, -4 }, { 13495, 10, -4 }, { -5976, 10, -4 }, { 3355, 10, -3 }, { -49962, 10, -4 }, { -53131, 10, -4 }, { 23652, 10, -4 }, { 19212, 10, -4 }, { -894, 10, -4 }, { 13242, 10, -4 }, { 15432, 10, -4 }, { 4985, 10, -4 }, { 18159, 10, -4 }, { -2406, 10, -4 }, { 11884, 10, -4 }, { -3283, 10, -4 }, { -9225, 10, -4 }, { 17156, 10, -4 }, { -11387, 10, -4 }, { -23185, 10, -4 }, { 38787, 10, -4 }, { -31147, 10, -4 }, { -2526, 10, -3 }, { 53537, 10, -4 }, { -45624, 10, -4 }, { 17354, 10, -4 }, { -64081, 10, -4 }, { 16151, 10, -4 }, { -805, 10, -4 }, { 21774, 10, -4 }, { -12929, 10, -4 }, { 174, 10, -3 }, { 14227, 10, -4 }, { 28046, 10, -4 }, { 12849, 10, -4 }, { -27668, 10, -4 }, { -31412, 10, -4 }, { 364, 10, -3 }, { 55579, 10, -4 }, { 57303, 10, -4 }, { 58638, 10, -4 }, { 15272, 10, -4 }, { 8043, 10, -4 }, { -65943, 10, -4 }, { -67783, 10, -4 }, { -6924, 10, -3 } }, y { { -5532, 10, -4 }, { -6723, 10, -4 }, { 20007, 10, -4 }, { 12884, 10, -4 }, { -11586, 10, -4 }, { -8524, 10, -4 }, { 10739, 10, -4 }, { 40481, 10, -4 }, { -3338, 10, -3 }, { -9152, 10, -4 }, { 35, 10, -1 }, { -22629, 10, -4 }, { -30588, 10, -4 }, { -8202, 10, -4 }, { -23627, 10, -4 }, { 2024, 10, -4 }, { 2219, 10, -4 }, { -3347, 10, -4 }, { 16289, 10, -4 }, { 7664, 10, -4 }, { -3339, 10, -4 }, { -8714, 10, -4 }, { 2177, 10, -4 }, { 7656, 10, -4 }, { -6852, 10, -4 }, { 2164, 10, -4 }, { 32527, 10, -4 }, { -9638, 10, -4 }, { -24789, 10, -4 }, { -38094, 10, -4 }, { -41698, 10, -4 }, { -26687, 10, -4 }, { -26518, 10, -4 }, { -901, 10, -4 }, { 16707, 10, -4 }, { 2345, 10, -3 }, { -7513, 10, -4 }, { 11885, 10, -4 }, { 11832, 10, -4 }, { 3334, 10, -4 }, { -1415, 10, -3 }, { -8433, 10, -4 }, { 43813, 10, -4 }, { 28087, 10, -4 }, { -18591, 10, -4 }, { -91, 10, -3 }, { -10674, 10, -4 } }, z { { -15056, 10, -4 }, { -2284, 10, -4 }, { -7559, 10, -4 }, { 28087, 10, -4 }, { 20269, 10, -4 }, { -479, 10, -3 }, { 7409, 10, -4 }, { -4794, 10, -4 }, { -7028, 10, -4 }, { -14697, 10, -4 }, { -2455, 10, -3 }, { 2136, 10, -4 }, { -5403, 10, -4 }, { -1926, 10, -4 }, { -16471, 10, -4 }, { 8085, 10, -4 }, { 6654, 10, -4 }, { -486, 10, -3 }, { 5548, 10, -4 }, { 16711, 10, -4 }, { -6082, 10, -4 }, { 959, 10, -3 }, { 396, 10, -3 }, { 15336, 10, -4 }, { 7708, 10, -4 }, { 2569, 10, -4 }, { -11686, 10, -4 }, { -6877, 10, -4 }, { 12706, 10, -4 }, { -216, 10, -4 }, { -1721, 10, -4 }, { -16559, 10, -4 }, { -26206, 10, -4 }, { 18338, 10, -4 }, { 6647, 10, -4 }, { 12636, 10, -4 }, { -15072, 10, -4 }, { 23246, 10, -4 }, { 28358, 10, -4 }, { 4315, 10, -4 }, { 496, 10, -4 }, { 17253, 10, -4 }, { -29147, 10, -4 }, { -29851, 10, -4 }, { -12866, 10, -4 }, { -12335, 10, -4 }, { 2715, 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 "00E5ABE900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1005181, 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 { 51387, 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 { "1100329 8 17916572271378304698", "11135609 127 18339632435152584125", "11578080 2 17905892474414045916", "12107698 1 18113891650892097845", "12166972 35 18342737416331774193", "12236239 1 18272930505632338546", "13134695 92 17894916217506513516", "13140716 1 18057871631687173002", "133893 2 17971787511894988961", "13583140 156 17822300144644600475", "13836976 161 18343581871706667391", "14787075 74 17561069341416910939", "14840074 17 18408042927461381624", "14863182 85 17632864122206150391", "14955137 171 18409736157940159742", "15849732 13 18412539929749492406", "1601671 61 18340486656090065532", "16945 1 17986933220506564602", "17349148 13 18342458127841635555", "17980427 23 18341902848304640257", "17980427 26 16879891166071635400", "1813 80 18336549313794051054", "18681886 176 18271804657259776770", "20691752 17 18049748238308065138", "20715895 44 17840309922439782553", "20739085 24 18408882936811562452", "21304303 282 17112687653818389716", "21709351 56 18410848850864603205", "21860390 5 17604429720946766773", "22149856 69 17559975345730423011", "23419403 2 17051011162968872384", "23558518 356 17469609963433617276", "23559900 14 18412255156459607115", "3380486 145 17976837388644846616", "34934 24 17274251748161359243", "392239 28 17417799660735302027", "394222 165 18267312099813982553", "4409770 3 16107004418250572054", "46194498 28 18260825999855955381", "474 4 18337675329480595621", "5104073 3 17559678343987956275", "7495541 125 17894355496672572467", "81228 2 17394187429801854320" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 51433, 10, -2 }, { 886, 10, -2 }, { 357, 10, -2 }, { 185, 10, -2 }, { 1148, 10, -2 }, { 191, 10, -2 }, { -23, 10, -2 }, { -166, 10, -2 }, { -147, 10, -2 }, { -352, 10, -2 }, { 226, 10, -2 }, { -47, 10, -2 }, { 92, 10, -2 }, { -173, 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 { 1121142, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2756, 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, 50, 33, 32, 64, 17, 39, 80, 62, 5, 13, 58, 73, 35, 4, 75, 31, 25, 38, 47, 51, 2, 18, 71, 48, 52, 74, 29, 79, 55, 54, 44, 56, 68, 34, 8, 67, 20, 12, 66, 76, 49, 22, 11, 72, 15, 37, 40, 46, 16, 21, 63, 65, 28, 78, 57, 41, 9, 53, 60, 7, 30, 10, 45, 61, 26, 3, 27, 23, 70, 77, 59, 42, 19, 69, 14, 6, 43, 36, 24 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "36", "1 -0.26", "10 -0.49", "11 -0.8", "12 -0.04", "13 -0.04", "14 0.65", "15 0.46", "16 0.14", "17 -0.14", "18 0.1", "19 0.28", "2 -0.43", "20 0.08", "21 -0.15", "22 0.66", "23 0.09", "24 -0.15", "25 0.06", "26 0.63", "27 0.78", "28 0.28", "29 0.1", "3 -0.43", "30 0.1", "31 0.36", "37 0.15", "38 0.15", "39 0.45", "4 -0.53", "43 0.37", "44 0.37", "5 -0.57", "6 -0.43", "7 -0.57", "8 -0.57", "9 -0.68" } }, { 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 { 78, 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 { "10", "1 11 donor", "1 4 donor", "1 5 acceptor", "1 7 acceptor", "1 8 acceptor", "1 9 cation", "1 9 donor", "6 1 10 14 16 17 18 rings", "6 17 18 20 21 23 24 rings", "7 1 9 10 12 13 14 15 rings" } } }, count { heavy-atom 28, atom-chiral 4, atom-chiral-def 0, atom-chiral-undef 4, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 6 } } }