PC-Compounds ::= { { id { id cid 675163 }, 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 }, element { s, o, o, o, o, o, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 11, 12, 12, 12, 14, 15, 16, 16, 16, 17, 18, 18, 18, 19, 19, 20, 20, 20, 21, 21, 22 }, aid2 { 10, 11, 13, 18, 17, 22, 13, 14, 15, 10, 15, 26, 9, 11, 12, 10, 13, 14, 23, 24, 25, 16, 17, 27, 28, 29, 19, 20, 30, 31, 21, 32, 33, 34, 35, 22, 36, 37 }, order { single, single, single, single, single, single, double, double, double, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, 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 }, conformers { { x { { 13967, 10, -4 }, { -4416, 10, -4 }, { -35086, 10, -4 }, { 13982, 10, -4 }, { 52461, 10, -4 }, { -11247, 10, -4 }, { -8617, 10, -4 }, { 26977, 10, -4 }, { 1318, 10, -3 }, { 5011, 10, -4 }, { 28825, 10, -4 }, { 38059, 10, -4 }, { 7986, 10, -4 }, { 40985, 10, -4 }, { -16163, 10, -4 }, { 40539, 10, -4 }, { -30785, 10, -4 }, { -10173, 10, -4 }, { -4062, 10, -3 }, { -23681, 10, -4 }, { -52543, 10, -4 }, { -48641, 10, -4 }, { 34911, 10, -4 }, { 42128, 10, -4 }, { 46171, 10, -4 }, { -13776, 10, -4 }, { 35889, 10, -4 }, { 5077, 10, -3 }, { 35271, 10, -4 }, { -11365, 10, -4 }, { -3566, 10, -4 }, { -39714, 10, -4 }, { -2837, 10, -3 }, { -22668, 10, -4 }, { -30332, 10, -4 }, { -62709, 10, -4 }, { -53995, 10, -4 } }, y { { 16627, 10, -4 }, { -24108, 10, -4 }, { 804, 10, -4 }, { -31571, 10, -4 }, { 10417, 10, -4 }, { 26468, 10, -4 }, { 333, 10, -3 }, { -5484, 10, -4 }, { -8962, 10, -4 }, { 2111, 10, -4 }, { 8115, 10, -4 }, { -15357, 10, -4 }, { -2235, 10, -3 }, { 15531, 10, -4 }, { 15259, 10, -4 }, { 30795, 10, -4 }, { 13424, 10, -4 }, { -37189, 10, -4 }, { 22546, 10, -4 }, { -37122, 10, -4 }, { 14939, 10, -4 }, { 1775, 10, -4 }, { -25336, 10, -4 }, { -16088, 10, -4 }, { -12645, 10, -4 }, { -5397, 10, -4 }, { 35217, 10, -4 }, { 34641, 10, -4 }, { 33735, 10, -4 }, { -39905, 10, -4 }, { -4442, 10, -3 }, { 33291, 10, -4 }, { -46987, 10, -4 }, { -34209, 10, -4 }, { -29799, 10, -4 }, { 18593, 10, -4 }, { -7589, 10, -4 } }, z { { 668, 10, -4 }, { 2988, 10, -4 }, { -148, 10, -3 }, { -8474, 10, -4 }, { 1502, 10, -4 }, { 604, 10, -4 }, { -1211, 10, -4 }, { -705, 10, -4 }, { -1472, 10, -4 }, { -841, 10, -4 }, { 48, 10, -3 }, { -1135, 10, -4 }, { -2756, 10, -4 }, { 1515, 10, -4 }, { -49, 10, -3 }, { 2758, 10, -4 }, { -667, 10, -4 }, { 2073, 10, -4 }, { -132, 10, -4 }, { 8908, 10, -4 }, { -661, 10, -4 }, { -1473, 10, -4 }, { 2032, 10, -4 }, { -11271, 10, -4 }, { 5688, 10, -4 }, { -205, 10, -3 }, { -6094, 10, -4 }, { 3426, 10, -4 }, { 11875, 10, -4 }, { -8472, 10, -4 }, { 6979, 10, -4 }, { 55, 10, -3 }, { 8407, 10, -4 }, { 19415, 10, -4 }, { 4212, 10, -4 }, { -472, 10, -4 }, { -2082, 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 "000A4D5B00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 455808, 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 { 35523, 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 { "10050765 1 18193838370198830640", "10090160 65 18409441471290846229", "10411042 1 17547292203150141750", "10688039 33 17610624489917259187", "108634 29 18340496654510628582", "10967382 1 18411136909345637756", "1100329 8 18337103463376002322", "11370993 70 18409165481155703235", "11578080 2 16771809199316530770", "12107183 9 17192078458164498721", "12553582 1 16897648983635994891", "12788726 201 17685488041939355328", "13140716 1 18409160035290516658", "13402501 40 18337114561829698195", "138480 1 17617657653309065363", "14787075 74 18201994473716490581", "14790565 3 18411704274668689073", "15042514 8 18336543945063890456", "15196674 1 18411698764467669845", "19427546 62 18409449176594141309", "19591789 44 18193839245575366270", "20028762 73 18200020747017894455", "20645477 70 18337951169164873229", "21197605 99 18340493365473261587", "21236236 1 18268710695710691998", "21421861 104 17758119194389402801", "221490 88 18194972846237257727", "22182313 1 18127432218071140782", "23558518 356 17899976329142182192", "23559900 14 17978503140339245101", "239999 70 18058170531293105566", "25147074 1 17751353113955895332", "335352 9 18411699881818511156", "33824 294 18337391530847255081", "350125 39 18337953368699909732", "474 4 18413106147730459944", "474229 33 18410853291375568053", "5104073 3 18337674114079016449", "5171179 24 17268902885510455497", "5486654 2 18410858771690911205", "59755656 215 18412268303306930124", "59755656 520 18261106392126347718", "633830 44 18272086037721125637", "7364860 26 18197497316122949484", "8272917 22 18270121184635569013", "9709674 26 18266465304557853095", "9777508 108 18196927992548928360" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 42227, 10, -2 }, { 967, 10, -2 }, { 452, 10, -2 }, { 68, 10, -2 }, { 287, 10, -2 }, { 413, 10, -2 }, { 2, 10, -2 }, { -71, 10, -1 }, { 21, 10, -2 }, { 77, 10, -2 }, { 5, 10, -1 }, { 2, 10, -2 }, { 21, 10, -2 }, { 94, 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 { 888053, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2402, 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, 61, 72, 71, 2, 36, 20, 16, 45, 25, 9, 74, 65, 22, 69, 11, 60, 35, 4, 59, 10, 6, 49, 28, 73, 41, 47, 31, 17, 19, 70, 58, 54, 57, 13, 62, 15, 66, 68, 40, 27, 18, 43, 46, 34, 7, 32, 56, 55, 21, 52, 14, 42, 39, 8, 30, 67, 38, 26, 12, 23, 48, 64, 53, 44, 5, 51, 50, 63, 3, 37, 33, 24, 29 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "25", "1 -0.08", "10 0.1", "11 -0.05", "12 0.18", "13 0.81", "14 0.59", "15 0.71", "16 0.06", "17 0.05", "18 0.28", "19 -0.15", "2 -0.43", "21 -0.15", "22 -0.01", "26 0.37", "3 -0.28", "32 0.15", "36 0.15", "37 0.15", "4 -0.57", "5 -0.57", "6 -0.57", "7 -0.49", "8 -0.18", "9 -0.09" } }, { 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 { 7, 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 { "7", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 donor", "5 1 8 9 10 11 rings", "5 3 17 19 21 22 rings" } } }, count { heavy-atom 22, 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 23 } } }