PC-Compounds ::= { { id { id cid 2230620 }, 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 }, element { s, s, o, o, o, o, n, n, 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 }, charge { { aid 5, value -1 }, { aid 7, value 1 } } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 6, 7, 8, 8, 9, 9, 9, 10, 11, 11, 12, 13, 13, 14, 15, 15, 16, 16, 17, 17, 18, 19, 19, 20, 23, 23, 23, 24, 24, 24 }, aid2 { 21, 22, 22, 23, 10, 11, 21, 7, 7, 12, 18, 22, 10, 12, 15, 13, 14, 16, 17, 14, 25, 26, 19, 27, 18, 28, 20, 29, 21, 20, 30, 31, 24, 32, 33, 34, 35, 36 }, order { single, single, single, single, single, single, double, single, double, single, single, double, single, single, double, double, double, single, double, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single } }, stereo { planar { left 16, ltop 11, lbottom 28, right 18, rtop 8, rbottom 21, parity same, 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 }, conformers { { x { { -4939, 10, -3 }, { -29955, 10, -4 }, { 711, 10, -4 }, { -50522, 10, -4 }, { 32901, 10, -4 }, { 17874, 10, -4 }, { 26784, 10, -4 }, { -2347, 10, -3 }, { 23627, 10, -4 }, { 13288, 10, -4 }, { -7453, 10, -4 }, { 30075, 10, -4 }, { 13374, 10, -4 }, { -147, 10, -4 }, { 27108, 10, -4 }, { -21461, 10, -4 }, { 40003, 10, -4 }, { -28812, 10, -4 }, { 37036, 10, -4 }, { 43483, 10, -4 }, { -43538, 10, -4 }, { -32927, 10, -4 }, { -11983, 10, -4 }, { -6606, 10, -4 }, { 22016, 10, -4 }, { -3986, 10, -4 }, { 22181, 10, -4 }, { -2695, 10, -3 }, { 45272, 10, -4 }, { 39745, 10, -4 }, { 51212, 10, -4 }, { -7425, 10, -4 }, { -9233, 10, -4 }, { -10707, 10, -4 }, { -8884, 10, -4 }, { 4287, 10, -4 } }, y { { 8404, 10, -4 }, { 31152, 10, -4 }, { -9104, 10, -4 }, { -17979, 10, -4 }, { 197, 10, -4 }, { -13026, 10, -4 }, { -4271, 10, -4 }, { 5379, 10, -4 }, { -3791, 10, -4 }, { -13888, 10, -4 }, { -19959, 10, -4 }, { 786, 10, -4 }, { -27553, 10, -4 }, { -31545, 10, -4 }, { 1379, 10, -4 }, { -18781, 10, -4 }, { 10534, 10, -4 }, { -7273, 10, -4 }, { 11126, 10, -4 }, { 15704, 10, -4 }, { -8007, 10, -4 }, { 1408, 10, -3 }, { 31128, 10, -4 }, { 45312, 10, -4 }, { -33936, 10, -4 }, { -41654, 10, -4 }, { -2067, 10, -4 }, { -2819, 10, -3 }, { 14377, 10, -4 }, { 15155, 10, -4 }, { 23295, 10, -4 }, { 25534, 10, -4 }, { 26273, 10, -4 }, { 5118, 10, -3 }, { 50474, 10, -4 }, { 45166, 10, -4 } }, z { { 2358, 10, -4 }, { 1751, 10, -4 }, { -4112, 10, -4 }, { 839, 10, -4 }, { 28084, 10, -4 }, { 19068, 10, -4 }, { 18107, 10, -4 }, { -504, 10, -4 }, { -6284, 10, -4 }, { -5634, 10, -4 }, { -3721, 10, -4 }, { 5206, 10, -4 }, { -623, 10, -3 }, { -4984, 10, -4 }, { -18764, 10, -4 }, { -2204, 10, -4 }, { 4218, 10, -4 }, { -735, 10, -4 }, { -19752, 10, -4 }, { -8262, 10, -4 }, { 738, 10, -4 }, { 1006, 10, -4 }, { -1, 10, -2 }, { -9, 10, -3 }, { -7407, 10, -4 }, { -5013, 10, -4 }, { -27826, 10, -4 }, { -2202, 10, -4 }, { 12913, 10, -4 }, { -29467, 10, -4 }, { -9037, 10, -4 }, { 8138, 10, -4 }, { -9523, 10, -4 }, { -838, 10, -3 }, { 9299, 10, -4 }, { -122, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "0022095C00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 556039, 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 { 45758, 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 { "10498660 4 18412269423803024125", "10670039 82 18337685156439681044", "10764073 3 17045108933597633818", "1100329 8 18050856812358650527", "11059048 146 17625841365362294745", "11595378 159 18259979379527563137", "12156800 1 12084304084389351009", "12553582 1 18411422821683324917", "12596602 18 17531247326201926027", "13122387 1 18339646637691540381", "13140716 1 17905617949311806131", "13402501 40 18129943498028188504", "13583140 156 16733547255516349959", "13965767 371 17969503706296010444", "14081887 123 18269832030479054385", "14341114 328 17676770975809257387", "14466204 15 17617094703076368243", "14739800 52 18194106637818888280", "151778 21 17333957260500194833", "15297060 5 18200049364384701408", "20715895 44 17608350360753264429", "21033648 29 17632297916936531019", "21857420 4 15474745121663795655", "22149856 69 18198629823045806529", "22749437 52 18121210979169788277", "23536364 44 17341281193836505350", "23559900 14 18123751950673473391", "350125 39 18267311936827050862", "3524813 1 17917987312825532089", "3797600 57 17533523332546178530", "469060 322 18340223967685410697", "474 4 17168994546245531950", "5252454 2 17913789235976766273", "7097593 13 17464240648232930267", "7808743 9 18269273641748694240", "9981440 41 18334863826619542731" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 46817, 10, -2 }, { 926, 10, -2 }, { 42, 10, -1 }, { 152, 10, -2 }, { 403, 10, -2 }, { 301, 10, -2 }, { -79, 10, -2 }, { 231, 10, -2 }, { -12, 10, -2 }, { 245, 10, -2 }, { 49, 10, -2 }, { -263, 10, -2 }, { -1, 10, -2 }, { -59, 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 { 994516, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2639, 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, 27, 23, 26, 32, 10, 5, 18, 2, 30, 31, 6, 8, 28, 9, 3, 13, 29, 17, 25, 22, 20, 4, 11, 15, 19, 24, 14, 16, 34, 7, 12, 33, 21 } } } } }, 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 -0.28", "10 0.09", "11 0.09", "12 0.13", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.11", "17 -0.15", "18 0.19", "19 -0.15", "2 -0.37", "20 -0.15", "21 0.7", "22 0.73", "23 0.23", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.28", "30 0.15", "31 0.15", "4 -0.57", "5 -0.52", "6 -0.52", "7 0.91", "8 -0.62", "9 0.05" } }, { 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 { 52, 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 { "9", "1 24 hydrophobe", "1 3 acceptor", "1 5 acceptor", "1 5 anion", "1 6 acceptor", "1 8 acceptor", "5 1 8 18 21 22 rings", "5 3 10 11 13 14 rings", "6 9 12 15 17 19 20 rings" } } }, count { heavy-atom 24, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }