PC-Compounds ::= { { id { id cid 60192368 }, 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, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55 }, element { s, f, o, o, o, o, n, n, n, c, c, c, c, c, 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, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 1, 2, 5, 5, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 16, 16, 17, 17, 18, 19, 19, 20, 20, 21, 21, 22, 22, 22, 23, 23, 24, 24, 26, 26, 27, 27, 28, 29, 29, 30, 31, 31, 31 }, aid2 { 3, 4, 7, 21, 28, 19, 48, 25, 31, 11, 12, 14, 16, 39, 15, 18, 22, 11, 12, 13, 14, 32, 33, 34, 35, 15, 17, 36, 37, 16, 19, 38, 18, 20, 23, 40, 41, 24, 42, 26, 27, 43, 44, 45, 25, 46, 25, 47, 28, 49, 29, 50, 30, 30, 51, 52, 53, 54, 55 }, order { 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, double, single, single, single, single, single, single, double, single, single, single, single, double, single, single, double, single, single, single, double, single, single, single, double, single, single, single, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 16, above 8, top 19, bottom 15, below 38, 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, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55 }, conformers { { x { { 28889, 10, -4 }, { 47075, 10, -4 }, { 31481, 10, -4 }, { 3339, 10, -3 }, { -5697, 10, -3 }, { -8807, 10, -4 }, { 12775, 10, -4 }, { -30683, 10, -4 }, { -33637, 10, -4 }, { -8262, 10, -4 }, { 9, 10, -4 }, { 5237, 10, -4 }, { -15714, 10, -4 }, { -17803, 10, -4 }, { -29455, 10, -4 }, { -38384, 10, -4 }, { -11158, 10, -4 }, { -22698, 10, -4 }, { -45579, 10, -4 }, { 1386, 10, -4 }, { 36717, 10, -4 }, { -47317, 10, -4 }, { -22229, 10, -4 }, { 1975, 10, -4 }, { -9666, 10, -4 }, { 38863, 10, -4 }, { 40725, 10, -4 }, { 45017, 10, -4 }, { 46877, 10, -4 }, { 49024, 10, -4 }, { -2108, 10, -3 }, { -239, 10, -4 }, { -1486, 10, -4 }, { 7479, 10, -4 }, { 7349, 10, -4 }, { -13275, 10, -4 }, { -1943, 10, -3 }, { -45914, 10, -4 }, { -28839, 10, -4 }, { -49081, 10, -4 }, { -39267, 10, -4 }, { 10588, 10, -4 }, { -48142, 10, -4 }, { -54149, 10, -4 }, { -49818, 10, -4 }, { -31577, 10, -4 }, { 1169, 10, -3 }, { -61445, 10, -4 }, { 35754, 10, -4 }, { 39079, 10, -4 }, { 49978, 10, -4 }, { 53808, 10, -4 }, { -1853, 10, -3 }, { -26752, 10, -4 }, { -27007, 10, -4 } }, y { { 21433, 10, -4 }, { -2579, 10, -3 }, { 17952, 10, -4 }, { 34373, 10, -4 }, { 27131, 10, -4 }, { -49516, 10, -4 }, { 18976, 10, -4 }, { 29719, 10, -4 }, { -7423, 10, -4 }, { 19182, 10, -4 }, { 21634, 10, -4 }, { 19632, 10, -4 }, { 5514, 10, -4 }, { 30658, 10, -4 }, { 558, 10, -3 }, { 17537, 10, -4 }, { -7877, 10, -4 }, { -15843, 10, -4 }, { 1896, 10, -3 }, { -14303, 10, -4 }, { 9007, 10, -4 }, { -12088, 10, -4 }, { -29831, 10, -4 }, { -28285, 10, -4 }, { -35916, 10, -4 }, { -3756, 10, -4 }, { 1199, 10, -3 }, { -13534, 10, -4 }, { 221, 10, -3 }, { -10551, 10, -4 }, { -56775, 10, -4 }, { 31851, 10, -4 }, { 146, 10, -2 }, { 11265, 10, -4 }, { 28986, 10, -4 }, { 40363, 10, -4 }, { 30687, 10, -4 }, { 16532, 10, -4 }, { 29805, 10, -4 }, { 9301, 10, -4 }, { 2337, 10, -3 }, { -8597, 10, -4 }, { -19232, 10, -4 }, { -3802, 10, -4 }, { -16865, 10, -4 }, { -35289, 10, -4 }, { -33161, 10, -4 }, { 27865, 10, -4 }, { -6315, 10, -4 }, { 21838, 10, -4 }, { 4525, 10, -4 }, { -18168, 10, -4 }, { -67419, 10, -4 }, { -55139, 10, -4 }, { -54663, 10, -4 } }, z { { 9831, 10, -4 }, { 2291, 10, -4 }, { 23777, 10, -4 }, { 4769, 10, -4 }, { -11173, 10, -4 }, { 2239, 10, -4 }, { 6069, 10, -4 }, { 3766, 10, -4 }, { 868, 10, -4 }, { 618, 10, -4 }, { 13507, 10, -4 }, { -6898, 10, -4 }, { 567, 10, -4 }, { -3348, 10, -4 }, { 579, 10, -4 }, { 37, 10, -3 }, { 1015, 10, -4 }, { 1132, 10, -4 }, { -1306, 10, -3 }, { 1427, 10, -4 }, { -97, 10, -4 }, { 1643, 10, -4 }, { 1533, 10, -4 }, { 1835, 10, -4 }, { 1871, 10, -4 }, { 5109, 10, -4 }, { -13121, 10, -4 }, { -2706, 10, -4 }, { -20939, 10, -4 }, { -15731, 10, -4 }, { 2257, 10, -4 }, { 17445, 10, -4 }, { 21752, 10, -4 }, { -13565, 10, -4 }, { -12204, 10, -4 }, { -989, 10, -4 }, { -1419, 10, -3 }, { 8289, 10, -4 }, { 13804, 10, -4 }, { -16844, 10, -4 }, { -20839, 10, -4 }, { 1404, 10, -4 }, { 988, 10, -3 }, { 3537, 10, -4 }, { -7865, 10, -4 }, { 155, 10, -3 }, { 2118, 10, -4 }, { -19775, 10, -4 }, { 15197, 10, -4 }, { -17398, 10, -4 }, { -31087, 10, -4 }, { -21816, 10, -4 }, { 2572, 10, -4 }, { -697, 10, -3 }, { 11223, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "0396767000000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "2.1.0", software "Szybki TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 740682, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 6617, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "12202916 173 17987792987461104182", "12422481 6 18265637501383071315", "12553582 1 17259054624363816746", "13140716 1 18340209601188675169", "13402501 40 18343305847111832174", "13642711 20 18194951955648368719", "13785724 45 17545906161543441811", "138480 1 17329707618193795083", "14068700 686 17549538964924815481", "14114211 68 17616009549433760863", "14117953 113 18046343024931860182", "14251757 5 18338251439329882582", "14725015 67 18340763737262868122", "14790565 3 18338522945819406849", "14931854 50 18125168139072024548", "15403338 16 16446711901526779130", "15664445 248 16679518585408725429", "19315092 285 14475547076660310508", "19591789 44 18410855434553576049", "19930381 70 17545039307997866018", "19958102 18 18334845148212480269", "20775438 99 18056732490533093070", "21279426 13 18341045238320651613", "21521239 73 18058989749851780149", "21781051 124 18187374220657746833", "23559900 14 18343020008565114120", "3298306 158 18268143171806758029", "340366 18 18186525392996266108", "350125 39 18408893936570759305", "474144 1 17752199492674167466", "508706 21 18268425917957040766", "5265222 85 18265352650225124580", "5309563 4 17402894921727552142", "57307002 29 18190765092800294494", "59755656 215 18409165498789259733", "6679774 75 18114734920107003379", "6823239 73 18127702741186688256", "7399639 24 17336458018382693592", "9709674 26 18270682103238290148" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 59612, 10, -2 }, { 1032, 10, -2 }, { 598, 10, -2 }, { 128, 10, -2 }, { 463, 10, -2 }, { 736, 10, -2 }, { 8, 10, -2 }, { -249, 10, -2 }, { 348, 10, -2 }, { -496, 10, -2 }, { -71, 10, -2 }, { 146, 10, -2 }, { -74, 10, -2 }, { 186, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 1293179, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 3335, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 14, 19, 13, 22, 29, 5, 15, 7, 25, 26, 27, 6, 8, 18, 12, 24, 16, 4, 17, 9, 21, 20, 28, 3, 10, 23, 2, 11 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "39", "1 1.45", "10 0.16", "11 0.31", "12 0.31", "13 -0.16", "14 0.27", "15 -0.33", "16 0.45", "18 -0.15", "19 0.28", "2 -0.19", "20 -0.15", "21 -0.01", "22 0.26", "23 -0.15", "24 -0.15", "25 0.08", "26 -0.15", "27 -0.15", "28 0.19", "29 -0.15", "3 -0.65", "30 -0.15", "31 0.28", "39 0.36", "4 -0.65", "42 0.15", "46 0.15", "47 0.15", "48 0.4", "49 0.15", "5 -0.68", "50 0.15", "51 0.15", "52 0.15", "6 -0.36", "7 -0.75", "8 -0.9", "9 0.05" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "2.3.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 52, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "13", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 5 donor", "1 6 acceptor", "1 8 cation", "1 8 donor", "1 9 cation", "4 7 10 11 12 rings", "5 9 13 15 17 18 rings", "6 17 18 20 23 24 25 rings", "6 21 26 27 28 29 30 rings", "6 8 10 13 14 15 16 rings" } } }, count { heavy-atom 31, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }