PC-Compounds ::= { { id { id cid 57357424 }, 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, 49, 50, 51, 52, 53 }, element { o, o, o, n, c, 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, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 4, 5, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 16, 16, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 20, 22, 22, 23, 23, 24 }, aid2 { 6, 20, 21, 53, 21, 12, 48, 49, 6, 8, 9, 25, 7, 26, 10, 27, 28, 11, 29, 30, 31, 32, 16, 17, 14, 18, 13, 15, 33, 19, 21, 34, 15, 35, 36, 22, 37, 23, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 24, 50, 24, 51, 52 }, order { single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single } }, stereo { tetrahedral { center 5, above 6, top 9, bottom 8, below 25, parity counterclockwise, type tetrahedral }, tetrahedral { center 6, above 1, top 7, bottom 5, below 26, parity counterclockwise, type tetrahedral }, tetrahedral { center 12, above 4, top 15, bottom 13, below 33, parity counterclockwise, type tetrahedral }, tetrahedral { center 13, above 12, top 21, bottom 19, below 34, parity counterclockwise, type tetrahedral }, planar { left 8, ltop 5, lbottom 29, right 11, rtop 14, rbottom 18, parity any, type planar }, planar { left 14, ltop 11, lbottom 35, right 15, rtop 12, rbottom 36, parity any, 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, 48, 49, 50, 51, 52, 53 }, conformers { { x { { 19626, 10, -4 }, { -54284, 10, -4 }, { -36521, 10, -4 }, { -41383, 10, -4 }, { 8635, 10, -4 }, { 2041, 10, -3 }, { 20789, 10, -4 }, { -4878, 10, -4 }, { 9933, 10, -4 }, { 34336, 10, -4 }, { -14966, 10, -4 }, { -41472, 10, -4 }, { -43595, 10, -4 }, { -27438, 10, -4 }, { -28359, 10, -4 }, { 44111, 10, -4 }, { 37055, 10, -4 }, { -15027, 10, -4 }, { -3254, 10, -3 }, { 24208, 10, -4 }, { -4412, 10, -3 }, { 56606, 10, -4 }, { 49549, 10, -4 }, { 59325, 10, -4 }, { 9275, 10, -4 }, { 29798, 10, -4 }, { 18445, 10, -4 }, { 13241, 10, -4 }, { -6329, 10, -4 }, { 19767, 10, -4 }, { 2381, 10, -4 }, { 8553, 10, -4 }, { -49811, 10, -4 }, { -53179, 10, -4 }, { -3653, 10, -3 }, { -19258, 10, -4 }, { 42117, 10, -4 }, { 29528, 10, -4 }, { -15738, 10, -4 }, { -6149, 10, -4 }, { -23619, 10, -4 }, { -22786, 10, -4 }, { -31454, 10, -4 }, { -3498, 10, -3 }, { 2513, 10, -3 }, { 17093, 10, -4 }, { 3409, 10, -3 }, { -41691, 10, -4 }, { -49875, 10, -4 }, { 6422, 10, -3 }, { 51669, 10, -4 }, { 69054, 10, -4 }, { -54621, 10, -4 } }, y { { -14818, 10, -4 }, { 5546, 10, -4 }, { 18457, 10, -4 }, { 8618, 10, -4 }, { -20317, 10, -4 }, { -1278, 10, -3 }, { 2365, 10, -4 }, { -1472, 10, -3 }, { -20275, 10, -4 }, { 8316, 10, -4 }, { -2108, 10, -3 }, { 5161, 10, -4 }, { 1779, 10, -3 }, { -14212, 10, -4 }, { -1562, 10, -4 }, { 8996, 10, -4 }, { 13128, 10, -4 }, { -35617, 10, -4 }, { 28257, 10, -4 }, { -27747, 10, -4 }, { 14086, 10, -4 }, { 14488, 10, -4 }, { 1862, 10, -3 }, { 193, 10, -2 }, { -30824, 10, -4 }, { -17107, 10, -4 }, { 4653, 10, -4 }, { 7536, 10, -4 }, { -4286, 10, -4 }, { -23979, 10, -4 }, { -26819, 10, -4 }, { -10299, 10, -4 }, { -1764, 10, -4 }, { 22517, 10, -4 }, { -20038, 10, -4 }, { 4146, 10, -4 }, { 5258, 10, -4 }, { 12656, 10, -4 }, { -36614, 10, -4 }, { -41103, 10, -4 }, { -40751, 10, -4 }, { 24782, 10, -4 }, { 31358, 10, -4 }, { 37265, 10, -4 }, { -28041, 10, -4 }, { -35534, 10, -4 }, { -29846, 10, -4 }, { 77, 10, -4 }, { 13772, 10, -4 }, { 15012, 10, -4 }, { 22365, 10, -4 }, { 23575, 10, -4 }, { 3331, 10, -4 } }, z { { -11431, 10, -4 }, { 14554, 10, -4 }, { 20247, 10, -4 }, { -26143, 10, -4 }, { 9387, 10, -4 }, { 2721, 10, -4 }, { 5358, 10, -4 }, { 5438, 10, -4 }, { 24663, 10, -4 }, { 2239, 10, -4 }, { -857, 10, -4 }, { -11867, 10, -4 }, { -3085, 10, -4 }, { -4009, 10, -4 }, { -8429, 10, -4 }, { 12166, 10, -4 }, { -10567, 10, -4 }, { -4725, 10, -4 }, { -4684, 10, -4 }, { -14995, 10, -4 }, { 11696, 10, -4 }, { 9288, 10, -4 }, { -13447, 10, -4 }, { -3519, 10, -4 }, { 6533, 10, -4 }, { 647, 10, -3 }, { 1581, 10, -3 }, { -708, 10, -4 }, { 8241, 10, -4 }, { 27749, 10, -4 }, { 29174, 10, -4 }, { 28953, 10, -4 }, { -10172, 10, -4 }, { -5597, 10, -4 }, { -2697, 10, -4 }, { -10156, 10, -4 }, { 22174, 10, -4 }, { -18391, 10, -4 }, { -15615, 10, -4 }, { -1548, 10, -4 }, { -254, 10, -4 }, { -1121, 10, -4 }, { -15126, 10, -4 }, { 1078, 10, -4 }, { -25895, 10, -4 }, { -1217, 10, -3 }, { -10778, 10, -4 }, { -31706, 10, -4 }, { -28433, 10, -4 }, { 17015, 10, -4 }, { -23419, 10, -4 }, { -5762, 10, -4 }, { 24104, 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 "036B347000000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 539595, 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 { 50804, 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 { "105312 117 18201441432215574750", "12107183 9 18042945646204165898", "12390115 104 18336553805871231410", "12633257 1 17895185658301313828", "12788726 201 18196068153567629911", "12978246 48 18261111880725968989", "13103583 49 12324510996500643694", "13590594 115 17830451679372248082", "14251764 30 11891594807978176056", "14251764 38 18054503883764943128", "14251764 75 18198066863701084561", "14713325 29 18268717297118078819", "14950920 106 14634859873269387844", "15163728 17 18410301341213473062", "21033650 10 18117858787818862870", "21401589 2 18260833738558750155", "21864079 5 18194394494905529413", "23559900 14 18059293150515743166", "2838139 119 18272080609177842696", "3459 83 18200600181598603150", "38570 142 17916325869373259777", "4098825 35 17775297048943895687", "445580 125 18409450284932638814", "469060 322 17386292107617472819", "6299153 45 18261659391051864922", "633830 44 18128535960368154351", "7288768 16 18335430053959603899", "7808743 9 18410290345611547739" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 47132, 10, -2 }, { 1307, 10, -2 }, { 364, 10, -2 }, { 191, 10, -2 }, { 471, 10, -2 }, { 18, 10, -1 }, { -21, 10, -2 }, { -1287, 10, -2 }, { 22, 10, -2 }, { -81, 10, -2 }, { 4, 10, -1 }, { -86, 10, -2 }, { 5, 10, -2 }, { -6, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 946202, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2771, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 107, 31, 118, 38, 75, 53, 78, 25, 108, 63, 42, 8, 131, 12, 116, 124, 129, 50, 121, 76, 71, 122, 57, 82, 117, 89, 130, 113, 41, 91, 23, 109, 21, 93, 133, 33, 125, 67, 87, 39, 64, 86, 80, 47, 59, 105, 58, 110, 52, 100, 120, 74, 45, 44, 104, 135, 7, 126, 29, 114, 106, 26, 97, 60, 132, 119, 115, 90, 83, 84, 49, 102, 94, 99, 19, 72, 5, 32, 9, 54, 70, 88, 11, 92, 43, 14, 68, 40, 111, 77, 48, 69, 13, 55, 46, 27, 134, 85, 61, 101, 128, 20, 51, 36, 98, 103, 123, 22, 62, 30, 66, 95, 3, 6, 34, 17, 35, 79, 15, 81, 2, 73, 4, 127, 28, 65, 24, 96, 18, 56, 112, 37, 16, 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 { "33", "1 -0.56", "10 -0.14", "11 -0.14", "12 0.41", "13 0.06", "14 -0.15", "15 -0.29", "16 -0.15", "17 -0.15", "18 0.14", "2 -0.65", "20 0.28", "21 0.66", "22 -0.15", "23 -0.15", "24 -0.15", "29 0.15", "3 -0.57", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "4 -0.99", "48 0.36", "49 0.36", "5 0.14", "50 0.15", "51 0.15", "52 0.15", "53 0.5", "6 0.28", "7 0.14", "8 -0.29" } }, { 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 { 9, 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 { "10", "1 1 acceptor", "1 18 hydrophobe", "1 19 hydrophobe", "1 2 acceptor", "1 3 acceptor", "1 4 cation", "1 4 donor", "1 9 hydrophobe", "3 2 3 21 anion", "6 10 16 17 22 23 24 rings" } } }, count { heavy-atom 24, atom-chiral 4, atom-chiral-def 4, atom-chiral-undef 0, bond-chiral 2, bond-chiral-def 0, bond-chiral-undef 2, isotope-atom 0, covalent-unit 1, tautomers 1 } } }