PC-Compounds ::= { { id { id cid 20461098 }, 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 }, element { o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 11, 11, 12, 12, 12, 13, 14, 14, 15 }, aid2 { 10, 34, 13, 35, 4, 6, 7, 8, 5, 16, 17, 9, 18, 19, 10, 11, 20, 21, 22, 23, 24, 25, 12, 26, 27, 14, 13, 28, 29, 30, 31, 15, 15, 32, 33 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, 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 }, conformers { { x { { 202, 10, -4 }, { 33319, 10, -4 }, { -5814, 10, -4 }, { -19383, 10, -4 }, { -22762, 10, -4 }, { 5985, 10, -4 }, { -6915, 10, -4 }, { -372, 10, -3 }, { -35956, 10, -4 }, { 8307, 10, -4 }, { 14387, 10, -4 }, { -39227, 10, -4 }, { 25112, 10, -4 }, { 19032, 10, -4 }, { 27434, 10, -4 }, { -27456, 10, -4 }, { -19942, 10, -4 }, { -23547, 10, -4 }, { -14804, 10, -4 }, { -15567, 10, -4 }, { 1912, 10, -4 }, { -8198, 10, -4 }, { -11379, 10, -4 }, { 6047, 10, -4 }, { -4315, 10, -4 }, { -44108, 10, -4 }, { -3537, 10, -3 }, { 12968, 10, -4 }, { -31418, 10, -4 }, { -40182, 10, -4 }, { -48693, 10, -4 }, { 20959, 10, -4 }, { 35773, 10, -4 }, { 334, 10, -3 }, { 30271, 10, -4 } }, y { { 7322, 10, -4 }, { -13588, 10, -4 }, { 13964, 10, -4 }, { 8348, 10, -4 }, { -5933, 10, -4 }, { 5029, 10, -4 }, { 16023, 10, -4 }, { 28039, 10, -4 }, { -10667, 10, -4 }, { 2213, 10, -4 }, { -28, 10, -3 }, { -24927, 10, -4 }, { -8406, 10, -4 }, { -5913, 10, -4 }, { -11223, 10, -4 }, { 1498, 10, -3 }, { 8799, 10, -4 }, { -6354, 10, -4 }, { -12852, 10, -4 }, { 22297, 10, -4 }, { 21114, 10, -4 }, { 6599, 10, -4 }, { 3502, 10, -3 }, { 32157, 10, -4 }, { 28206, 10, -4 }, { -4039, 10, -4 }, { -10168, 10, -4 }, { 1656, 10, -4 }, { -31858, 10, -4 }, { -25735, 10, -4 }, { -28098, 10, -4 }, { -8189, 10, -4 }, { -17545, 10, -4 }, { 4291, 10, -4 }, { -1064, 10, -3 } }, z { { 22716, 10, -4 }, { -16086, 10, -4 }, { -4676, 10, -4 }, { 639, 10, -4 }, { -3895, 10, -4 }, { -434, 10, -4 }, { -19977, 10, -4 }, { 1459, 10, -4 }, { 2249, 10, -4 }, { 13029, 10, -4 }, { -1022, 10, -3 }, { -1887, 10, -4 }, { -6544, 10, -4 }, { 16706, 10, -4 }, { 692, 10, -3 }, { -2789, 10, -4 }, { 11559, 10, -4 }, { -14812, 10, -4 }, { -931, 10, -4 }, { -22448, 10, -4 }, { -24032, 10, -4 }, { -25406, 10, -4 }, { -2137, 10, -4 }, { -136, 10, -3 }, { 12375, 10, -4 }, { -876, 10, -4 }, { 13185, 10, -4 }, { -20793, 10, -4 }, { 1404, 10, -4 }, { -12762, 10, -4 }, { 26, 10, -2 }, { 27156, 10, -4 }, { 9845, 10, -4 }, { 31408, 10, -4 }, { -24839, 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 "0138362A00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 405388, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 30471, 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 { "11471102 22 16630232650059984122", "11578080 2 17242700217671679796", "12202030 40 18201146646802865214", "13294875 104 8502117161099337664", "14617773 55 17313948476809534536", "14817 1 12374000779371149721", "15852999 172 17325445979564314159", "15906896 17 17535196549010828345", "16752209 62 17825082858772963453", "16945 1 18194680354463769420", "17844478 74 17703219625141824744", "18186145 218 11819270006216854687", "20361792 2 18114174272498040615", "20645477 70 17975688704585241103", "21061003 4 16486690256187130358", "21731516 1 18333730256159156083", "22112679 90 17749666264574243761", "228727 97 17458638765216805228", "23382010 3 15647623379276989347", "23402539 116 16950570939407592118", "23419403 2 17611140052921445389", "23557571 272 18339627946230907248", "25 1 12685364081312353119", "276578 36 11455903484963038023", "4175511 376 17097497754371526045", "449060 23 18408044022145103695", "568465 68 17560791113403950535", "576247 118 18272647943786256629", "7364860 26 17979919633454211549", "81228 2 18126269862334332657" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 29695, 10, -2 }, { 523, 10, -2 }, { 235, 10, -2 }, { 173, 10, -2 }, { 335, 10, -2 }, { 85, 10, -2 }, { -24, 10, -2 }, { -525, 10, -2 }, { 112, 10, -2 }, { 144, 10, -2 }, { 33, 10, -2 }, { -109, 10, -2 }, { 13, 10, -2 }, { 1, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 601228, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1744, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 30, 10, 31, 35, 29, 2, 32, 20, 8, 24, 7, 19, 16, 5, 23, 13, 27, 15, 33, 14, 11, 34, 4, 22, 6, 3, 9, 12, 21, 18, 25, 17, 26, 28 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "14", "1 -0.53", "10 0.08", "11 -0.15", "13 0.08", "14 -0.15", "15 -0.15", "2 -0.53", "28 0.15", "3 0.14", "32 0.15", "33 0.15", "34 0.45", "35 0.45", "6 -0.14" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 4, 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 { "6", "1 1 donor", "1 12 hydrophobe", "1 2 donor", "3 3 7 8 hydrophobe", "4 3 4 5 9 hydrophobe", "6 6 10 11 13 14 15 rings" } } }, count { heavy-atom 15, 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 7 } } }