PC-Compounds ::= { { id { id cid 54716017 }, 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, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 7, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 15, 16, 17, 17, 18, 18, 18, 19, 19, 20 }, aid2 { 9, 35, 8, 4, 6, 8, 5, 11, 9, 12, 10, 13, 8, 9, 14, 17, 18, 15, 21, 16, 22, 19, 23, 24, 25, 26, 16, 27, 28, 20, 29, 30, 31, 32, 20, 33, 34 }, order { single, single, double, single, single, single, single, double, single, double, single, double, single, double, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, 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 { { -3936, 10, -3 }, { 4797, 10, -4 }, { 2025, 10, -4 }, { -6902, 10, -4 }, { -2068, 10, -3 }, { 16176, 10, -4 }, { -17395, 10, -4 }, { -2569, 10, -4 }, { -25698, 10, -4 }, { 23273, 10, -4 }, { -2554, 10, -4 }, { -29588, 10, -4 }, { 22845, 10, -4 }, { -21605, 10, -4 }, { -115, 10, -2 }, { -25016, 10, -4 }, { 37039, 10, -4 }, { 16392, 10, -4 }, { 36611, 10, -4 }, { 43709, 10, -4 }, { 7943, 10, -4 }, { -4029, 10, -3 }, { 17425, 10, -4 }, { -17144, 10, -4 }, { -32395, 10, -4 }, { -1828, 10, -3 }, { -7855, 10, -4 }, { -32024, 10, -4 }, { 42726, 10, -4 }, { 23443, 10, -4 }, { 11499, 10, -4 }, { 8953, 10, -4 }, { 41804, 10, -4 }, { 54427, 10, -4 }, { -41779, 10, -4 } }, y { { -9565, 10, -4 }, { -26469, 10, -4 }, { -3364, 10, -4 }, { 7849, 10, -4 }, { 5433, 10, -4 }, { -1072, 10, -4 }, { -18846, 10, -4 }, { -1659, 10, -3 }, { -839, 10, -3 }, { -708, 10, -4 }, { 21208, 10, -4 }, { 16321, 10, -4 }, { 813, 10, -4 }, { -3329, 10, -3 }, { 31889, 10, -4 }, { 29452, 10, -4 }, { 1538, 10, -4 }, { -2691, 10, -4 }, { 3059, 10, -4 }, { 3421, 10, -4 }, { 23645, 10, -4 }, { 14771, 10, -4 }, { 544, 10, -4 }, { -38158, 10, -4 }, { -34704, 10, -4 }, { -38597, 10, -4 }, { 4209, 10, -3 }, { 37717, 10, -4 }, { 1855, 10, -4 }, { -2311, 10, -4 }, { -12477, 10, -4 }, { 516, 10, -3 }, { 4525, 10, -4 }, { 5171, 10, -4 }, { -18899, 10, -4 } }, z { { 1879, 10, -4 }, { -304, 10, -3 }, { -1925, 10, -4 }, { -1162, 10, -4 }, { 193, 10, -4 }, { -1816, 10, -4 }, { -1264, 10, -4 }, { -2349, 10, -4 }, { 296, 10, -4 }, { 10185, 10, -4 }, { -2364, 10, -4 }, { 1083, 10, -4 }, { -13922, 10, -4 }, { -1923, 10, -4 }, { -1524, 10, -4 }, { 321, 10, -4 }, { 10082, 10, -4 }, { 23301, 10, -4 }, { -14026, 10, -4 }, { -2024, 10, -4 }, { -3775, 10, -4 }, { 2253, 10, -4 }, { -23342, 10, -4 }, { -10669, 10, -4 }, { -2842, 10, -4 }, { 706, 10, -3 }, { -2302, 10, -4 }, { 992, 10, -4 }, { 19338, 10, -4 }, { 31678, 10, -4 }, { 23668, 10, -4 }, { 24988, 10, -4 }, { -23452, 10, -4 }, { -2107, 10, -4 }, { 2836, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "0342E67100000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 849716, 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 { 25394, 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 { "10165383 225 17983317944285398081", "10319926 262 18270097082217724688", "10411042 1 17978794837001166407", "10498660 4 18410292471647129293", "10967382 1 18339083799707247559", "1100329 8 18193562388020840643", "11640471 11 17749396918796167292", "11725454 13 16769528648991421786", "12173636 292 18267020561739888805", "12236239 1 17749388191675497966", "12553582 1 18337390573291561883", "12716301 132 18270384019385338328", "12788726 201 18334304200753939224", "13140716 1 18122912190272724403", "13538477 17 18259978280174080416", "13583140 156 17844218840889450802", "13878862 14 16753532683259724601", "13965767 371 17753609036321142820", "14420673 8 17832695782884828634", "14787075 74 16957063800092510352", "14790565 3 18338817670902724433", "14817 1 16161094141053636666", "15042514 8 18409736196236494035", "16752209 62 18336533963464883965", "16945 1 18411698807390897591", "17357779 13 17987219205198748055", "18186145 218 17845664642381157508", "19049666 15 17845660239949988894", "19868273 325 18337953497089661389", "20028762 73 17913780689504329639", "20510252 161 18343023272191171945", "20600515 1 18198332060386713449", "21524375 3 17983850086680426533", "22149856 69 17834404415718340153", "23184049 29 18194399133037627517", "2334 1 17762901365669392311", "23402539 116 18343012332856624319", "23419403 2 16331536212118739007", "23526113 38 17561084666371756618", "23557571 272 18272656766261226636", "23559900 14 18200601302911829574", "23598291 2 17604712153774543116", "23598294 1 18335978696844199017", "2748010 2 18052530269013875383", "350125 39 18051140189673550615", "3524813 1 17917708028276867554", "458136 41 17765450755034937505", "6442390 28 18127426561620064065", "7097593 13 17608631835323377450", "7364860 26 17476074627336477253", "77492 1 17749105612834156950", "81228 2 18342174509634013315", "84936 182 17480011995619145401", "90525 40 18334298634529032044" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 39487, 10, -2 }, { 628, 10, -2 }, { 326, 10, -2 }, { 122, 10, -2 }, { 381, 10, -2 }, { 4, 10, -2 }, { -46, 10, -2 }, { -56, 10, -2 }, { 17, 10, -2 }, { -401, 10, -2 }, { 35, 10, -2 }, { 138, 10, -2 }, { 5, 10, -2 }, { -22, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 869939, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2124, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2011.09.13" }, value ivec { 2, 3, 1 } } } } }, 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 -0.53", "10 -0.14", "11 -0.15", "12 -0.15", "13 -0.15", "14 0.14", "15 -0.15", "16 -0.15", "17 -0.15", "18 0.14", "19 -0.15", "2 -0.57", "20 -0.15", "21 0.15", "22 0.15", "23 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.29", "33 0.15", "34 0.15", "35 0.45", "4 0.12", "5 0.03", "6 0.12", "7 -0.12", "8 0.62", "9 0.05" } }, { 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 { 1, 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 { "5", "1 1 donor", "1 2 acceptor", "6 3 4 5 7 8 9 rings", "6 4 5 11 12 15 16 rings", "6 6 10 13 17 19 20 rings" } } }, count { heavy-atom 20, 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 3 } } }