PC-Compounds ::= { { id { id cid 13409348 }, 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 }, element { f, o, o, o, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 5, 5, 5, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 13, 14, 14, 16, 16, 17, 17, 18 }, aid2 { 13, 6, 10, 15, 29, 15, 6, 7, 8, 9, 15, 19, 20, 11, 21, 12, 22, 13, 14, 12, 23, 24, 16, 17, 25, 18, 26, 18, 27, 28 }, order { single, single, single, single, single, double, single, single, double, double, single, single, single, single, single, single, single, single, double, double, single, single, double, 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 }, conformers { { x { { 24334, 10, -4 }, { 2867, 10, -4 }, { -33208, 10, -4 }, { -32618, 10, -4 }, { -17247, 10, -4 }, { -542, 10, -3 }, { -21109, 10, -4 }, { -25614, 10, -4 }, { -1961, 10, -4 }, { 15804, 10, -4 }, { -22154, 10, -4 }, { -10329, 10, -4 }, { 26402, 10, -4 }, { 17806, 10, -4 }, { -29478, 10, -4 }, { 39434, 10, -4 }, { 30838, 10, -4 }, { 41652, 10, -4 }, { -12234, 10, -4 }, { -26903, 10, -4 }, { -3487, 10, -3 }, { 7151, 10, -4 }, { -28675, 10, -4 }, { -7651, 10, -4 }, { 9494, 10, -4 }, { 47852, 10, -4 }, { 32567, 10, -4 }, { 51799, 10, -4 }, { -38621, 10, -4 } }, y { { -4867, 10, -4 }, { -4508, 10, -4 }, { -29599, 10, -4 }, { -13333, 10, -4 }, { 3875, 10, -4 }, { 5916, 10, -4 }, { -9787, 10, -4 }, { 14663, 10, -4 }, { 18746, 10, -4 }, { -3972, 10, -4 }, { 27491, 10, -4 }, { 29533, 10, -4 }, { -4175, 10, -4 }, { -326, 10, -3 }, { -17415, 10, -4 }, { -3649, 10, -4 }, { -2733, 10, -4 }, { -2927, 10, -4 }, { -15773, 10, -4 }, { -9009, 10, -4 }, { 13217, 10, -4 }, { 20518, 10, -4 }, { 35889, 10, -4 }, { 39518, 10, -4 }, { -3198, 10, -4 }, { -3801, 10, -4 }, { -2193, 10, -4 }, { -2522, 10, -4 }, { -34546, 10, -4 } }, z { { 22652, 10, -4 }, { 5432, 10, -4 }, { -3846, 10, -4 }, { 11981, 10, -4 }, { -4562, 10, -4 }, { 2547, 10, -4 }, { -9186, 10, -4 }, { -7424, 10, -4 }, { 6793, 10, -4 }, { 539, 10, -4 }, { -3177, 10, -4 }, { 3932, 10, -4 }, { 9429, 10, -4 }, { -13132, 10, -4 }, { 885, 10, -4 }, { 4483, 10, -4 }, { -18076, 10, -4 }, { -9269, 10, -4 }, { -11518, 10, -4 }, { -18471, 10, -4 }, { -12933, 10, -4 }, { 12442, 10, -4 }, { -5393, 10, -4 }, { 7262, 10, -4 }, { -20117, 10, -4 }, { 11343, 10, -4 }, { -28784, 10, -4 }, { -13119, 10, -4 }, { 267, 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 "00CC9C4400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 50938, 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 { 30505, 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 { "10764073 3 11724907045204392091", "11640471 11 17750523866727816660", "12173636 292 17978509737277676149", "12363563 72 18267856358312792511", "12553582 1 18336827614743132691", "12714826 92 18408327691950037027", "12788726 201 18260832575139467129", "13296908 3 18131909356130225974", "13538477 17 18188768336449736168", "13583140 156 17844785046349266306", "13764800 53 18270403767660996869", "14115302 16 18042671837079108477", "14787075 74 17900257808503628248", "15279307 12 17970908856080282683", "15669948 3 18261954046481495953", "16752209 62 18335129882774163647", "16945 1 18339640019157174837", "17357779 13 18059275656928330237", "17844478 74 17704356563156666782", "1813 80 18198073658185560263", "18186145 218 12396569694371487902", "18222031 100 18129098003988777615", "18534176 82 18200590285308183492", "200 152 17385444353444186058", "20097449 115 18267303312606254849", "20645476 183 18117559514002013229", "21452121 199 18192704777129711917", "21639500 275 16009039401447278420", "22802520 49 17773042960033434670", "23402539 116 18409167723250152718", "23419403 2 17758074418912509637", "23493267 7 18269274560629070010", "23557571 272 18273492356105988064", "23559900 14 18200027319024095598", "23598288 3 18187082802594368691", "23598291 2 17459745917670665058", "2748010 2 18199446917948884297", "4921388 177 18270974422870020204", "576247 118 18267877244769972547", "5902787 121 18265890435706292491", "6049 1 17846497024101652904", "621550 5 17559980829548324858", "633830 44 14332839478622592928", "6442390 28 17697058945791523673", "7615 1 17676200239438688000", "77492 1 17749389218024923616", "81228 2 18271523096536999537", "88987 49 18266169548503698848", "9709674 26 18057605361073934710" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 34555, 10, -2 }, { 676, 10, -2 }, { 266, 10, -2 }, { 142, 10, -2 }, { 43, 10, -1 }, { 63, 10, -2 }, { 17, 10, -2 }, { -257, 10, -2 }, { -65, 10, -2 }, { -433, 10, -2 }, { 8, 10, -2 }, { 115, 10, -2 }, { -21, 10, -2 }, { 25, 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 { 746158, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1899, 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, 15, 47, 63, 69, 32, 71, 34, 64, 78, 49, 35, 13, 57, 19, 41, 60, 33, 73, 38, 44, 25, 50, 74, 21, 65, 17, 31, 12, 11, 30, 26, 27, 3, 75, 77, 67, 53, 46, 70, 24, 9, 8, 40, 55, 4, 39, 37, 45, 22, 54, 52, 62, 18, 76, 36, 68, 51, 66, 59, 10, 20, 61, 14, 42, 23, 58, 43, 72, 5, 6, 56, 7, 28, 2, 29, 16, 48 } } } } }, 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 -0.19", "10 0.08", "11 -0.15", "12 -0.15", "13 0.19", "14 -0.15", "15 0.66", "16 -0.15", "17 -0.15", "18 -0.15", "2 -0.17", "21 0.15", "22 0.15", "23 0.15", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.5", "3 -0.65", "4 -0.57", "5 -0.14", "6 0.08", "7 0.2", "8 -0.15", "9 -0.15" } }, { 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 { 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 2 acceptor", "1 3 acceptor", "1 4 acceptor", "3 3 4 15 anion", "6 10 13 14 16 17 18 rings", "6 5 6 8 9 11 12 rings" } } }, count { heavy-atom 18, 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 1 } } }