PC-Compounds ::= { { id { id cid 6603946 }, 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 }, element { s, o, o, o, o, o, o, o, n, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 5, 6, 6, 7, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 13, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 18, 18, 21, 21, 21 }, aid2 { 12, 18, 17, 19, 20, 37, 20, 22, 38, 22, 12, 14, 17, 29, 16, 32, 33, 19, 21, 34, 15, 16, 23, 24, 18, 19, 25, 17, 26, 27, 20, 28, 30, 31, 22, 35, 36 }, order { single, single, double, double, single, single, double, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 14, above 9, top 19, bottom 18, below 25, parity counterclockwise, type tetrahedral }, tetrahedral { center 16, above 10, top 20, bottom 13, below 28, parity counterclockwise, type tetrahedral } }, 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 }, conformers { { x { { 17084, 10, -4 }, { -15199, 10, -4 }, { 19493, 10, -4 }, { -484, 10, -2 }, { -61651, 10, -4 }, { 49315, 10, -4 }, { 64273, 10, -4 }, { 22768, 10, -4 }, { -1778, 10, -4 }, { -6272, 10, -3 }, { 3375, 10, -3 }, { 20288, 10, -4 }, { -38964, 10, -4 }, { 10888, 10, -4 }, { -25523, 10, -4 }, { -5086, 10, -3 }, { -13866, 10, -4 }, { 14385, 10, -4 }, { 21619, 10, -4 }, { -54281, 10, -4 }, { 45379, 10, -4 }, { 54, 10, -1 }, { -40171, 10, -4 }, { -38677, 10, -4 }, { 9994, 10, -4 }, { -25465, 10, -4 }, { -2384, 10, -3 }, { -48905, 10, -4 }, { -1779, 10, -4 }, { 6224, 10, -4 }, { 23415, 10, -4 }, { -60918, 10, -4 }, { -70451, 10, -4 }, { 34607, 10, -4 }, { 42177, 10, -4 }, { 51285, 10, -4 }, { -50732, 10, -4 }, { 55094, 10, -4 } }, y { { 20993, 10, -4 }, { -6471, 10, -4 }, { -1583, 10, -3 }, { 732, 10, -3 }, { 12675, 10, -4 }, { 3764, 10, -4 }, { -12492, 10, -4 }, { 44523, 10, -4 }, { -5052, 10, -4 }, { -14069, 10, -4 }, { -11721, 10, -4 }, { 34692, 10, -4 }, { -8743, 10, -4 }, { -3887, 10, -4 }, { -7403, 10, -4 }, { -9174, 10, -4 }, { -6257, 10, -4 }, { 10668, 10, -4 }, { -11061, 10, -4 }, { 4685, 10, -4 }, { -18237, 10, -4 }, { -8924, 10, -4 }, { -461, 10, -4 }, { -17949, 10, -4 }, { -9318, 10, -4 }, { 1549, 10, -4 }, { -16111, 10, -4 }, { -15878, 10, -4 }, { -4761, 10, -4 }, { 15062, 10, -4 }, { 11033, 10, -4 }, { -23421, 10, -4 }, { -15046, 10, -4 }, { -7678, 10, -4 }, { -26507, 10, -4 }, { -22027, 10, -4 }, { 16247, 10, -4 }, { 9624, 10, -4 } }, z { { -2932, 10, -4 }, { 20703, 10, -4 }, { -1065, 10, -3 }, { -20767, 10, -4 }, { -3164, 10, -4 }, { -6965, 10, -4 }, { -12138, 10, -4 }, { -26, 10, -3 }, { 1797, 10, -4 }, { 3424, 10, -4 }, { 7186, 10, -4 }, { 6794, 10, -4 }, { 601, 10, -3 }, { 8644, 10, -4 }, { -1178, 10, -4 }, { -3646, 10, -4 }, { 8498, 10, -4 }, { 11845, 10, -4 }, { 48, 10, -3 }, { -8807, 10, -4 }, { 1627, 10, -4 }, { -6501, 10, -4 }, { 13123, 10, -4 }, { 11997, 10, -4 }, { 18147, 10, -4 }, { -7497, 10, -4 }, { -7623, 10, -4 }, { -12089, 10, -4 }, { -8362, 10, -4 }, { 17721, 10, -4 }, { 18048, 10, -4 }, { 7061, 10, -4 }, { -3152, 10, -4 }, { 16459, 10, -4 }, { -4778, 10, -4 }, { 10013, 10, -4 }, { -24099, 10, -4 }, { -12303, 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 "0064C4AA00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 28204, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 61017, 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 { "12166972 35 17988925586783217985", "12596602 18 12901544616195820237", "12616971 3 17418373636512771419", "13590594 115 18337679602862941913", "14170010 4 18342175613414273928", "14863182 85 16200161988538996654", "15048467 5 16877948226426454094", "15183329 4 18336265652457563923", "167882 2 18195531617567561560", "16988056 13 18334571395276614836", "17844677 252 18410577306115979291", "1813 80 18059028206877710414", "18186145 218 17967802856787172795", "18222031 100 18202847630605233890", "21709351 56 18341887511572317263", "221357 26 18335415755734036613", "22289505 5 18335135380342598844", "23402539 116 14405180651944736275", "23559900 14 18272644692686009115", "3009799 131 18410293619041174448", "5281201 14 18409162238756036089", "633830 44 18261939830925827291", "7471813 234 17703792530645205768" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 39559, 10, -2 }, { 1517, 10, -2 }, { 294, 10, -2 }, { 13, 10, -1 }, { 1044, 10, -2 }, { 491, 10, -2 }, { 1, 10, -2 }, { -477, 10, -2 }, { 607, 10, -2 }, { -364, 10, -2 }, { -15, 10, -2 }, { 48, 10, -2 }, { -4, 10, -2 }, { 138, 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 { 76168, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2399, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 19, 51, 48, 44, 10, 24, 54, 33, 42, 43, 5, 29, 57, 47, 35, 8, 26, 14, 38, 18, 7, 34, 41, 21, 40, 12, 55, 4, 50, 52, 39, 31, 30, 45, 17, 37, 28, 11, 36, 9, 32, 56, 20, 27, 15, 13, 49, 6, 22, 3, 46, 2, 53, 23, 16, 25 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "27", "1 -0.04", "10 -0.99", "11 -0.73", "12 -0.03", "14 0.36", "15 0.06", "16 0.33", "17 0.57", "18 0.23", "19 0.57", "2 -0.57", "20 0.66", "21 0.36", "22 0.66", "29 0.37", "3 -0.57", "32 0.36", "33 0.36", "34 0.37", "37 0.5", "38 0.5", "4 -0.65", "5 -0.57", "6 -0.65", "7 -0.57", "8 -0.16", "9 -0.73" } }, { 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 { 13, 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 { "12", "1 10 cation", "1 10 donor", "1 11 donor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 9 donor", "3 4 5 20 anion", "3 6 7 22 anion" } } }, count { heavy-atom 22, atom-chiral 2, atom-chiral-def 2, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 4 } } }