PC-Compounds ::= { { id { id cid 24980107 }, 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, 48 }, element { s, s, o, o, o, n, 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, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 6, 6, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 16, 16, 16, 17, 17, 19, 19, 19, 21, 21, 22, 22, 23, 23, 24, 25, 26, 26, 26 }, aid2 { 14, 15, 16, 19, 23, 26, 18, 20, 7, 14, 15, 15, 18, 36, 17, 20, 41, 11, 12, 13, 27, 14, 28, 29, 30, 31, 32, 33, 34, 35, 18, 37, 38, 21, 22, 20, 39, 40, 24, 42, 25, 43, 24, 25, 44, 45, 46, 47, 48 }, order { single, single, single, single, single, single, double, double, single, double, double, single, single, single, 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, double, single, 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, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48 }, conformers { { x { { -2382, 10, -4 }, { 52642, 10, -4 }, { -36444, 10, -4 }, { 34988, 10, -4 }, { 27985, 10, -4 }, { -8068, 10, -4 }, { 5444, 10, -4 }, { 22291, 10, -4 }, { 17078, 10, -4 }, { -37276, 10, -4 }, { -27841, 10, -4 }, { -36989, 10, -4 }, { -51576, 10, -4 }, { -13363, 10, -4 }, { 9677, 10, -4 }, { 46286, 10, -4 }, { 3469, 10, -4 }, { 34092, 10, -4 }, { 4102, 10, -3 }, { 28028, 10, -4 }, { -6319, 10, -4 }, { -157, 10, -4 }, { -23357, 10, -4 }, { -1973, 10, -3 }, { -13571, 10, -4 }, { -45928, 10, -4 }, { -34116, 10, -4 }, { -28827, 10, -4 }, { -30948, 10, -4 }, { -39321, 10, -4 }, { -27229, 10, -4 }, { -44371, 10, -4 }, { -5205, 10, -3 }, { -58357, 10, -4 }, { -55305, 10, -4 }, { 23084, 10, -4 }, { 44219, 10, -4 }, { 53873, 10, -4 }, { 45105, 10, -4 }, { 39584, 10, -4 }, { 18856, 10, -4 }, { -3618, 10, -4 }, { 6828, 10, -4 }, { -26813, 10, -4 }, { -16351, 10, -4 }, { -46117, 10, -4 }, { -44302, 10, -4 }, { -55822, 10, -4 } }, y { { -18843, 10, -4 }, { 5163, 10, -4 }, { 2167, 10, -3 }, { -17185, 10, -4 }, { 13718, 10, -4 }, { -25811, 10, -4 }, { -22821, 10, -4 }, { -15334, 10, -4 }, { 19292, 10, -4 }, { -15154, 10, -4 }, { -26565, 10, -4 }, { -12842, 10, -4 }, { -18305, 10, -4 }, { -24155, 10, -4 }, { -19056, 10, -4 }, { -10191, 10, -4 }, { 19906, 10, -4 }, { -14549, 10, -4 }, { 16709, 10, -4 }, { 16425, 10, -4 }, { 22947, 10, -4 }, { 17459, 10, -4 }, { 21095, 10, -4 }, { 23543, 10, -4 }, { 18055, 10, -4 }, { 24829, 10, -4 }, { -5902, 10, -4 }, { -28269, 10, -4 }, { -3592, 10, -3 }, { -22048, 10, -4 }, { -9265, 10, -4 }, { -5285, 10, -4 }, { -19663, 10, -4 }, { -10114, 10, -4 }, { -27451, 10, -4 }, { -12803, 10, -4 }, { -8993, 10, -4 }, { -18015, 10, -4 }, { 2684, 10, -3 }, { 14308, 10, -4 }, { 21267, 10, -4 }, { 24859, 10, -4 }, { 15029, 10, -4 }, { 25945, 10, -4 }, { 16127, 10, -4 }, { 17193, 10, -4 }, { 34882, 10, -4 }, { 24821, 10, -4 } }, z { { 15113, 10, -4 }, { -49, 10, -3 }, { -7625, 10, -4 }, { -13137, 10, -4 }, { -12578, 10, -4 }, { -8879, 10, -4 }, { -8961, 10, -4 }, { 6676, 10, -4 }, { 747, 10, -3 }, { 2288, 10, -4 }, { 6571, 10, -4 }, { -12842, 10, -4 }, { 6748, 10, -4 }, { 3054, 10, -4 }, { 2916, 10, -4 }, { 6667, 10, -4 }, { 3625, 10, -4 }, { -1172, 10, -4 }, { 7167, 10, -4 }, { -596, 10, -4 }, { 13087, 10, -4 }, { -962, 10, -3 }, { -3939, 10, -4 }, { 9306, 10, -4 }, { -13404, 10, -4 }, { 2557, 10, -4 }, { 725, 10, -3 }, { 17368, 10, -4 }, { 1732, 10, -4 }, { -18301, 10, -4 }, { -16218, 10, -4 }, { -15739, 10, -4 }, { 17605, 10, -4 }, { 4124, 10, -4 }, { 2012, 10, -4 }, { 16494, 10, -4 }, { 17336, 10, -4 }, { 5643, 10, -4 }, { 6479, 10, -4 }, { 17739, 10, -4 }, { 17293, 10, -4 }, { 23442, 10, -4 }, { -17501, 10, -4 }, { 1716, 10, -3 }, { -23731, 10, -4 }, { 10406, 10, -4 }, { 6587, 10, -4 }, { -2134, 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 "017D2A8B00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 60363, 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 { 45672, 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 { "104564 63 18337670944018169617", "10688039 33 18041841843339304711", "108634 29 18410578383710068086", "1100329 8 18266736874791249305", "11513181 2 18130786728757069855", "12422481 6 18193586465628342099", "12596599 1 18057332690779829448", "12788726 201 18120672471706605836", "13140716 1 18338231557504204673", "13402501 40 18338514247998890499", "14363568 33 17253731871357110489", "144659 178 18408609166722072133", "14787075 74 18198610043913974949", "17093844 170 18191581076077404096", "17357779 13 18410850005530537730", "17492 54 17972889059341888428", "19591789 44 18410008849128293523", "20691752 17 17458625596778445313", "20905425 154 18338803428495154871", "21236236 1 18410291402627202562", "23227448 37 18337108956438031565", "23557571 272 18342742910175558058", "23559900 14 18342731936497642248", "23566358 2 18412545409642485022", "3014063 31 18339079409797068331", "3052486 1 18187077339242890098", "338550 245 18261398861924203333", "350125 39 18409732906665727904", "3680242 22 18120089485703816586", "4340502 62 18339928095931461005", "463206 1 18338515231657729649", "469060 322 17022903441058753583", "5047190 48 17116057648172650720", "508706 21 18334858311701633871" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 50523, 10, -2 }, { 951, 10, -2 }, { 423, 10, -2 }, { 128, 10, -2 }, { 251, 10, -2 }, { 11, 10, -2 }, { -8, 10, -2 }, { -62, 10, -2 }, { 17, 10, -2 }, { -293, 10, -2 }, { 26, 10, -2 }, { -17, 10, -2 }, { 1, 10, -2 }, { 43, 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 { 101358, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2993, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 13, 127, 18, 35, 141, 16, 148, 67, 70, 106, 153, 121, 14, 8, 15, 94, 171, 46, 62, 146, 168, 119, 42, 136, 143, 137, 151, 80, 26, 21, 125, 112, 65, 155, 2, 44, 133, 4, 163, 54, 32, 131, 5, 157, 107, 99, 68, 24, 144, 134, 98, 161, 45, 167, 50, 118, 53, 74, 31, 93, 72, 52, 138, 6, 76, 39, 105, 101, 110, 109, 38, 51, 84, 102, 92, 59, 64, 145, 150, 90, 85, 58, 23, 169, 135, 61, 111, 91, 123, 49, 132, 166, 96, 83, 116, 122, 140, 114, 79, 120, 159, 82, 170, 100, 154, 77, 142, 104, 17, 113, 55, 73, 81, 12, 164, 25, 108, 86, 69, 165, 87, 30, 27, 97, 78, 43, 36, 89, 95, 60, 128, 28, 139, 117, 66, 103, 29, 41, 152, 158, 126, 130, 48, 75, 56, 63, 22, 156, 115, 57, 9, 147, 71, 33, 34, 47, 19, 40, 162, 129, 88, 160, 172, 3, 11, 7, 37, 20, 149, 124, 10 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "29", "1 -0.08", "11 0.18", "14 0.2", "15 0.44", "16 0.29", "17 0.12", "18 0.57", "19 0.29", "2 -0.46", "20 0.57", "21 -0.15", "22 -0.15", "23 0.08", "24 -0.15", "25 -0.15", "26 0.28", "3 -0.36", "36 0.37", "4 -0.57", "41 0.37", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "5 -0.57", "6 -0.34", "7 -0.34", "8 -0.49", "9 -0.55" } }, { 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 { 11, 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 { "9", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 8 donor", "1 9 donor", "3 10 12 13 hydrophobe", "5 1 6 7 14 15 rings", "6 17 21 22 23 24 25 rings" } } }, count { heavy-atom 26, 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 6 } } }