PC-Compounds ::= { { id { id cid 58470381 }, 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 }, element { s, o, o, o, n, c, c, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 5, 5, 6, 6, 7, 7, 7, 8, 9, 9, 9, 9, 11, 12, 12, 13, 13, 13, 13, 15, 15, 16, 17, 17, 17, 18, 18, 19, 19, 20, 20, 20, 21, 22, 23, 23, 23 }, aid2 { 8, 10, 14, 24, 41, 24, 6, 10, 8, 11, 11, 12, 15, 16, 10, 14, 25, 26, 27, 18, 19, 14, 17, 28, 29, 16, 30, 31, 24, 32, 33, 21, 34, 22, 35, 21, 22, 23, 36, 37, 38, 39, 40 }, order { single, single, double, single, single, double, single, double, double, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, double, single, 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 }, conformers { { x { { 11905, 10, -4 }, { 33973, 10, -4 }, { 81247, 10, -4 }, { 81878, 10, -4 }, { 7529, 10, -4 }, { -458, 10, -3 }, { -28319, 10, -4 }, { -4185, 10, -4 }, { 31236, 10, -4 }, { 16826, 10, -4 }, { -16881, 10, -4 }, { -40919, 10, -4 }, { 5388, 10, -3 }, { 39125, 10, -4 }, { -27679, 10, -4 }, { -15632, 10, -4 }, { 607, 10, -2 }, { -52911, 10, -4 }, { -41071, 10, -4 }, { -65206, 10, -4 }, { -65054, 10, -4 }, { -53215, 10, -4 }, { -78189, 10, -4 }, { 75543, 10, -4 }, { 36311, 10, -4 }, { 31544, 10, -4 }, { -17049, 10, -4 }, { 58606, 10, -4 }, { 54801, 10, -4 }, { -36311, 10, -4 }, { -15186, 10, -4 }, { 59444, 10, -4 }, { 56123, 10, -4 }, { -53282, 10, -4 }, { -32015, 10, -4 }, { -74332, 10, -4 }, { -53214, 10, -4 }, { -81916, 10, -4 }, { -77086, 10, -4 }, { -85713, 10, -4 }, { 90874, 10, -4 } }, y { { -25647, 10, -4 }, { 5752, 10, -4 }, { 2064, 10, -3 }, { 6456, 10, -4 }, { -2753, 10, -4 }, { -7085, 10, -4 }, { -5828, 10, -4 }, { -19481, 10, -4 }, { -10338, 10, -4 }, { -1168, 10, -3 }, { -191, 10, -4 }, { 1256, 10, -4 }, { 877, 10, -4 }, { -715, 10, -4 }, { -18172, 10, -4 }, { -25201, 10, -4 }, { 10585, 10, -4 }, { -5861, 10, -4 }, { 152, 10, -2 }, { 14909, 10, -4 }, { 965, 10, -4 }, { 22026, 10, -4 }, { 22207, 10, -4 }, { 12079, 10, -4 }, { -20048, 10, -4 }, { -6562, 10, -4 }, { 9272, 10, -4 }, { -8987, 10, -4 }, { 4467, 10, -4 }, { -22679, 10, -4 }, { -34801, 10, -4 }, { 71, 10, -2 }, { 20507, 10, -4 }, { -1672, 10, -3 }, { 21175, 10, -4 }, { -4688, 10, -4 }, { 32894, 10, -4 }, { 2428, 10, -3 }, { 31699, 10, -4 }, { 16349, 10, -4 }, { 21667, 10, -4 } }, z { { 2268, 10, -4 }, { 7347, 10, -4 }, { 10915, 10, -4 }, { -6791, 10, -4 }, { -8778, 10, -4 }, { -3576, 10, -4 }, { 1471, 10, -4 }, { 288, 10, -3 }, { -10471, 10, -4 }, { -6294, 10, -4 }, { -426, 10, -3 }, { 748, 10, -4 }, { -4991, 10, -4 }, { -178, 10, -3 }, { 7842, 10, -4 }, { 8658, 10, -4 }, { 4591, 10, -4 }, { 399, 10, -4 }, { 405, 10, -4 }, { -64, 10, -3 }, { -295, 10, -4 }, { -29, 10, -3 }, { -1384, 10, -4 }, { 2027, 10, -4 }, { -10302, 10, -4 }, { -20757, 10, -4 }, { -958, 10, -3 }, { -4349, 10, -4 }, { -153, 10, -2 }, { 12679, 10, -4 }, { 13711, 10, -4 }, { 14912, 10, -4 }, { 3703, 10, -4 }, { 328, 10, -4 }, { 98, 10, -3 }, { -613, 10, -4 }, { -465, 10, -4 }, { 8696, 10, -4 }, { -6739, 10, -4 }, { -6774, 10, -4 }, { 9332, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "037C2FED00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 539259, 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 { 40728, 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 { "10 15 18113902645691416201", "10883706 163 18113899359799764748", "11408170 108 12612751311961526921", "125118 31 18336548326495586908", "12838862 33 18113890543075287957", "12895837 130 18271805782277412356", "13402501 40 18341892995639106936", "13540713 4 18265917824497487611", "13540713 5 16734975563706806438", "13668630 136 7925638808631799788", "13911987 19 16917069953880539639", "14123256 34 9943801196937841125", "14178184 131 11458723715367995049", "14251764 18 18040432213640151546", "14347332 77 11815628432084741526", "14347424 109 18261948567121663226", "14556957 393 15267074678241714224", "14729087 3 18410572889956123597", "14739800 52 18337942407420878195", "14767858 380 13830136087670741356", "15183329 4 15913329083023310376", "15238133 3 18187373168564767652", "15289351 153 18271240513922580096", "15461852 350 18131351959353403598", "15510800 12 11242245221771105480", "15778101 99 18408887360464418506", "16989713 51 17416677150169644583", "1768 4 18342185449554332161", "17980427 23 17968099780018053590", "18335252 114 17131832067308788456", "20105231 36 12175611907391744829", "2026 5 8214150654785637368", "20281389 69 18333731304109979852", "20554085 129 18059561491550684122", "21033648 29 18200861994473352992", "21130935 74 18260267421367728683", "21150785 3 16272207487669352749", "21298829 104 18411705348679454001", "21307412 95 11023811865758472661", "21756936 100 18410851096652931535", "22224240 67 18186237333565223006", "23035841 295 10087922973461763575", "23559900 14 18338522936881689439", "246663 6 9943805595111069733", "24771293 8 18334858299439543117", "2838139 119 18271802466852965804", "2916195 48 18411138017943104727", "3411729 13 18333730183261315514", "34797466 226 17846220995633999855", "4073 2 18261117373983930883", "465052 167 10953744391512615010", "5104073 3 18041850485299009627", "5385378 56 18113897118332770130", "543368 44 18342176627728207833", "559249 180 9151170949014484393", "5758199 1 18334859398481399015", "5937810 71 17632021845493377017", "59682541 35 18261121785890315905", "59682541 52 17060068000015169966", "5969126 39 18125719230785336767", "6058803 2 16519649448986719566", "6327066 14 18413106160462179895", "636775 72 18411981377374077808", "636775 8 8214150685836131080" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 47517, 10, -2 }, { 228, 10, -1 }, { 257, 10, -2 }, { 87, 10, -2 }, { 2311, 10, -2 }, { 48, 10, -2 }, { 0, 10, 0 }, { -2215, 10, -2 }, { -149, 10, -2 }, { -119, 10, -2 }, { -56, 10, -2 }, { 7, 10, -1 }, { 8, 10, -2 }, { 136, 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 { 101485, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2658, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 82, 63, 22, 90, 83, 23, 130, 116, 9, 17, 123, 8, 95, 113, 61, 115, 117, 45, 71, 119, 41, 46, 80, 88, 36, 47, 78, 126, 40, 122, 60, 101, 48, 73, 125, 64, 120, 103, 66, 62, 105, 13, 65, 53, 2, 44, 84, 94, 74, 18, 127, 35, 30, 24, 4, 132, 77, 79, 33, 26, 16, 27, 106, 32, 10, 111, 112, 31, 55, 97, 98, 50, 89, 6, 37, 5, 12, 72, 108, 70, 69, 51, 86, 58, 42, 14, 43, 110, 124, 93, 7, 15, 85, 39, 3, 54, 28, 38, 20, 114, 21, 92, 129, 109, 25, 76, 49, 100, 11, 52, 19, 68, 34, 87, 102, 67, 81, 128, 91, 59, 29, 56, 75, 107, 104, 96, 57, 131, 118, 121, 99 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "30", "1 -0.08", "10 0.2", "11 -0.15", "13 0.06", "14 0.45", "15 -0.15", "16 -0.15", "17 0.06", "18 -0.15", "19 -0.15", "2 -0.57", "20 -0.14", "21 -0.15", "22 -0.15", "23 0.14", "24 0.66", "27 0.15", "3 -0.65", "30 0.15", "31 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "4 -0.57", "41 0.5", "5 -0.57", "6 0.23", "8 0.04", "9 0.24" } }, { 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 { "8", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "3 3 4 24 anion", "5 1 5 6 8 10 rings", "6 12 18 19 20 21 22 rings", "6 6 7 8 11 15 16 rings" } } }, count { heavy-atom 24, 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 5 } } }