PC-Compounds ::= { { id { id cid 56771691 }, 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 { o, o, n, n, c, 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, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 9, 11, 11, 11, 12, 12, 13, 13, 14, 15, 16, 16, 16, 17, 17, 18, 18, 19, 19, 20, 21, 21, 21 }, aid2 { 8, 10, 5, 8, 10, 9, 10, 24, 6, 22, 23, 12, 13, 8, 9, 17, 18, 14, 15, 16, 14, 25, 15, 26, 27, 28, 21, 29, 30, 19, 31, 20, 32, 20, 33, 34, 35, 36, 37 }, order { double, double, single, single, single, single, single, single, single, single, single, double, single, single, single, double, double, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, 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 { { -6015, 10, -4 }, { -8377, 10, -4 }, { -6594, 10, -4 }, { -24316, 10, -4 }, { 5665, 10, -4 }, { 17837, 10, -4 }, { -23777, 10, -4 }, { -11384, 10, -4 }, { -29875, 10, -4 }, { -12727, 10, -4 }, { 40421, 10, -4 }, { 20837, 10, -4 }, { 26128, 10, -4 }, { 32129, 10, -4 }, { 37419, 10, -4 }, { 5249, 10, -3 }, { -29398, 10, -4 }, { -41615, 10, -4 }, { -41122, 10, -4 }, { -47221, 10, -4 }, { 49493, 10, -4 }, { 4816, 10, -4 }, { 68, 10, -2 }, { -29073, 10, -4 }, { 14557, 10, -4 }, { 23915, 10, -4 }, { 34357, 10, -4 }, { 43788, 10, -4 }, { 5659, 10, -3 }, { 60418, 10, -4 }, { -24823, 10, -4 }, { -46465, 10, -4 }, { -45506, 10, -4 }, { -56345, 10, -4 }, { 41917, 10, -4 }, { 5857, 10, -3 }, { 45795, 10, -4 } }, y { { -832, 10, -3 }, { 30372, 10, -4 }, { 11207, 10, -4 }, { 14266, 10, -4 }, { 15962, 10, -4 }, { 9084, 10, -4 }, { -6033, 10, -4 }, { -1322, 10, -4 }, { 1926, 10, -4 }, { 19378, 10, -4 }, { -3742, 10, -4 }, { 999, 10, -3 }, { 1766, 10, -4 }, { 3576, 10, -4 }, { -4648, 10, -4 }, { -10603, 10, -4 }, { -18362, 10, -4 }, { -2357, 10, -4 }, { -22639, 10, -4 }, { -14653, 10, -4 }, { -24849, 10, -4 }, { 1425, 10, -3 }, { 26782, 10, -4 }, { 19796, 10, -4 }, { 15696, 10, -4 }, { 958, 10, -4 }, { 4355, 10, -4 }, { -10338, 10, -4 }, { -4857, 10, -4 }, { -10817, 10, -4 }, { -24752, 10, -4 }, { 3777, 10, -4 }, { -32211, 10, -4 }, { -18009, 10, -4 }, { -24948, 10, -4 }, { -29541, 10, -4 }, { -30986, 10, -4 } }, z { { 18801, 10, -4 }, { -7331, 10, -4 }, { 5952, 10, -4 }, { -9393, 10, -4 }, { 12268, 10, -4 }, { 6795, 10, -4 }, { 3765, 10, -4 }, { 10247, 10, -4 }, { -5883, 10, -4 }, { -3791, 10, -4 }, { -3387, 10, -4 }, { -6797, 10, -4 }, { 15297, 10, -4 }, { -11888, 10, -4 }, { 10205, 10, -4 }, { -8837, 10, -4 }, { 7235, 10, -4 }, { -12134, 10, -4 }, { 988, 10, -4 }, { -8681, 10, -4 }, { -13431, 10, -4 }, { 23073, 10, -4 }, { 10921, 10, -4 }, { -16467, 10, -4 }, { -13573, 10, -4 }, { 25905, 10, -4 }, { -22497, 10, -4 }, { 16927, 10, -4 }, { -17238, 10, -4 }, { -1255, 10, -4 }, { 14737, 10, -4 }, { -19682, 10, -4 }, { 3663, 10, -4 }, { -13524, 10, -4 }, { -2134, 10, -3 }, { -17355, 10, -4 }, { -5147, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "0362446B00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 505297, 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 { 35547, 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 { "10319926 262 11095892583372425196", "10465860 71 18040991903750409421", "10498660 4 12829489255255919510", "10730089 88 18408042896768661711", "10764073 3 16750769696157485817", "10968037 57 18272094893885647743", "11796584 16 18408877434473276506", "12251169 10 12103566411157740073", "12363563 72 18272939340306219528", "12553582 1 18186804690186674129", "12596602 18 14692281897931158647", "12633257 1 15626224645348842350", "12670546 177 17676483964630128406", "12892183 10 12607415398530686589", "13103583 49 16486988300884262675", "13544653 18 17917711335333210936", "13583140 156 15267343998497743777", "13994607 96 12685105769120845263", "14251764 30 18043549385151033763", "14790565 3 17903906765690759629", "15163728 17 15503204575942598335", "15475509 35 16555363798723582455", "15475509 8 18410008815665562109", "16752209 62 18114170921927638849", "17870717 6 18334581213317918023", "193927 3 18342461468898988498", "19862831 5 17312820498075132704", "20374829 77 18409158935409331307", "20645477 70 18270111460650015947", "20871999 31 18040716973897669413", "21307412 95 18411416241883586087", "22393880 68 18113897126953716558", "23227448 37 7781217938368229527", "23379529 103 18338242681528127670", "23403322 49 18343023267975241390", "23557571 272 18337094757166005152", "23559900 14 18262230122911597660", "27216 239 8141785171853022332", "2838139 119 14273728577629407310", "3286 77 17561366205440628688", "4259306 186 18272933825610604638", "44062 13 18268151950815064414", "463206 1 18271804648433355182", "474 4 12251897109603172590", "495365 180 11819538334278132120", "56616090 284 18186241748775746747", "59755656 520 17840308822448386009", "7808743 9 8357959066717010678", "9709674 26 18334018319573292954" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 41047, 10, -2 }, { 104, 10, -1 }, { 244, 10, -2 }, { 151, 10, -2 }, { 426, 10, -2 }, { 1, 10, -1 }, { 27, 10, -2 }, { -836, 10, -2 }, { -379, 10, -2 }, { -44, 10, -2 }, { -59, 10, -2 }, { 43, 10, -2 }, { -5, 10, -2 }, { 13, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 894782, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2213, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 15, 6, 11, 12, 4, 7, 16, 13, 5, 10, 8, 3, 2, 14, 9 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "29", "1 -0.57", "10 0.69", "11 -0.14", "12 -0.15", "13 -0.15", "14 -0.15", "15 -0.15", "16 0.14", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.57", "20 -0.15", "24 0.37", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "3 -0.42", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "4 -0.55", "5 0.44", "6 -0.14", "7 0.09", "8 0.54", "9 0.12" } }, { 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 { 3, 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 1 acceptor", "1 2 acceptor", "1 21 hydrophobe", "1 4 donor", "6 3 4 7 8 9 10 rings", "6 6 11 12 13 14 15 rings", "6 7 9 17 18 19 20 rings" } } }, count { heavy-atom 21, 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 5 } } }