PC-Compounds ::= { { id { id cid 5281603 }, 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, 39 }, element { o, o, o, o, o, o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 11, 11, 12, 14, 15, 15, 16, 16, 17, 19, 19, 20, 20, 21, 22, 22, 24, 24, 24, 25, 25, 25 }, aid2 { 10, 11, 12, 24, 17, 25, 14, 30, 13, 18, 34, 21, 38, 23, 39, 10, 13, 14, 16, 12, 15, 13, 17, 19, 20, 18, 26, 18, 21, 27, 22, 28, 23, 23, 29, 31, 32, 33, 35, 36, 37 }, order { single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, double, single, single, double, double, single, double, single, single, single, single, double, single, double, single, single, single, 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, 38, 39 }, conformers { { x { { 835, 10, -4 }, { 12958, 10, -4 }, { -54126, 10, -4 }, { -38774, 10, -4 }, { -14698, 10, -4 }, { -42279, 10, -4 }, { 50874, 10, -4 }, { 63764, 10, -4 }, { -1868, 10, -3 }, { -12749, 10, -4 }, { 9009, 10, -4 }, { 4558, 10, -4 }, { -10063, 10, -4 }, { -32593, 10, -4 }, { 23353, 10, -4 }, { -20706, 10, -4 }, { -40529, 10, -4 }, { -346, 10, -2 }, { 3046, 10, -3 }, { 29833, 10, -4 }, { 44036, 10, -4 }, { 43411, 10, -4 }, { 50512, 10, -4 }, { 16477, 10, -4 }, { -60281, 10, -4 }, { -16106, 10, -4 }, { 2548, 10, -3 }, { 24429, 10, -4 }, { 48397, 10, -4 }, { -32259, 10, -4 }, { 22028, 10, -4 }, { 7617, 10, -4 }, { 22939, 10, -4 }, { -51639, 10, -4 }, { -71112, 10, -4 }, { -57045, 10, -4 }, { -57943, 10, -4 }, { 60362, 10, -4 }, { 66455, 10, -4 } }, y { { -9591, 10, -4 }, { 25177, 10, -4 }, { -426, 10, -3 }, { 1825, 10, -3 }, { 28064, 10, -4 }, { -29228, 10, -4 }, { -7024, 10, -4 }, { -11308, 10, -4 }, { 4842, 10, -4 }, { -7759, 10, -4 }, { 1592, 10, -4 }, { 14281, 10, -4 }, { 16745, 10, -4 }, { 6102, 10, -4 }, { -178, 10, -3 }, { -19203, 10, -4 }, { -536, 10, -3 }, { -17988, 10, -4 }, { -2837, 10, -4 }, { -3918, 10, -4 }, { -6033, 10, -4 }, { -711, 10, -3 }, { -8169, 10, -4 }, { 29787, 10, -4 }, { -3272, 10, -4 }, { -2905, 10, -3 }, { -1294, 10, -4 }, { -3135, 10, -4 }, { -8765, 10, -4 }, { 25417, 10, -4 }, { 22362, 10, -4 }, { 32959, 10, -4 }, { 38537, 10, -4 }, { -26604, 10, -4 }, { -2808, 10, -4 }, { 5843, 10, -4 }, { -12035, 10, -4 }, { -5765, 10, -4 }, { -15058, 10, -4 } }, z { { -1657, 10, -4 }, { -3397, 10, -4 }, { -632, 10, -4 }, { -1802, 10, -4 }, { -2773, 10, -4 }, { 25, 10, -4 }, { 2113, 10, -3 }, { -3112, 10, -4 }, { -1751, 10, -4 }, { -1416, 10, -4 }, { -2137, 10, -4 }, { -2591, 10, -4 }, { -2398, 10, -4 }, { -1493, 10, -4 }, { -2358, 10, -4 }, { -825, 10, -4 }, { -895, 10, -4 }, { -563, 10, -4 }, { 96, 10, -2 }, { -14527, 10, -4 }, { 9392, 10, -4 }, { -14736, 10, -4 }, { -2777, 10, -4 }, { 9508, 10, -4 }, { 12185, 10, -4 }, { -566, 10, -4 }, { 19148, 10, -4 }, { -2393, 10, -3 }, { -24248, 10, -4 }, { -2093, 10, -4 }, { 15275, 10, -4 }, { 15125, 10, -4 }, { 8306, 10, -4 }, { -321, 10, -4 }, { 10755, 10, -4 }, { 17308, 10, -4 }, { 18315, 10, -4 }, { 19507, 10, -4 }, { 5429, 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 "0050974300000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 946837, 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 { 55859, 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 { "11405975 8 18341617078956310139", "12236239 1 17676491601746579846", "12553582 1 18408316683606232415", "12633257 1 18341341062819573003", "12788726 201 18188209797243099073", "13140716 1 18339924938997915147", "13288520 33 18410014325380472559", "13540713 5 18053114097373054359", "13862211 1 18409446994903521471", "14386348 63 18060702762891822886", "14790565 3 17619920456755590641", "15196674 1 18267025132154322911", "17492 89 18051976119501983703", "17804303 29 18411136930973766869", "1813 80 17385993022694983356", "19141452 34 17918274276944962175", "200 152 16660362558885453230", "20028762 73 18201718518047634175", "20691752 17 17531798190201843633", "21033648 29 17131819937529776306", "21267235 1 18335710446477987211", "21859007 373 18116690981790162421", "2297311 6 18341621378155113982", "23175994 123 17346883351186925041", "23366157 5 17970628717144804436", "23402539 116 18411696560780110846", "23522609 53 18045536129510993029", "23536379 177 16008746892578440303", "23557571 272 18201160936791899412", "23559900 14 18339637957620312997", "23569914 152 12545132428857994635", "23569943 247 17700708259149522463", "2838139 119 14907625515834720833", "3004659 81 18114185233312628494", "335352 9 18410293619215222221", "3411729 13 18196930196569388336", "34797466 226 18130238112285349508", "350125 39 18409454678758496869", "4340502 62 14836411341451402061", "5104073 3 18269281338736524739", "57527293 21 17844786223291520474", "59755656 215 18338800005084889063", "6823239 73 18343299288923754624", "8863177 126 17751939149068324611", "9709674 26 18120937467220413875" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 46753, 10, -2 }, { 1254, 10, -2 }, { 256, 10, -2 }, { 112, 10, -2 }, { 146, 10, -2 }, { 147, 10, -2 }, { 27, 10, -2 }, { -65, 10, -1 }, { 228, 10, -2 }, { -14, 10, -1 }, { 8, 10, -2 }, { 142, 10, -2 }, { -12, 10, -2 }, { 34, 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 { 1036665, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2496, 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, 6, 9, 11, 2, 10, 12, 7, 4, 5, 8, 3 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "33", "1 -0.16", "10 0.08", "11 0.05", "12 0.09", "13 0.47", "14 0.08", "15 0.03", "16 -0.15", "17 0.08", "18 0.08", "19 -0.15", "2 -0.36", "20 -0.15", "21 0.08", "22 -0.15", "23 0.08", "24 0.28", "25 0.28", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.36", "30 0.45", "34 0.45", "38 0.45", "39 0.45", "4 -0.53", "5 -0.57", "6 -0.53", "7 -0.53", "8 -0.53", "9 0.09" } }, { 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 { "11", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 donor", "1 5 acceptor", "1 6 donor", "1 7 donor", "1 8 donor", "6 1 9 10 11 12 13 rings", "6 15 19 20 21 22 23 rings", "6 9 10 14 16 17 18 rings" } } }, count { heavy-atom 25, 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 162 } } }