PC-Compounds ::= { { id { id cid 67368852 }, 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 }, element { f, f, f, n, n, n, 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, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 15, 16, 16, 18, 19, 19, 20, 20, 21, 22, 22, 23, 23, 25, 26, 26, 27, 28, 28, 29, 29, 30, 30, 31, 31, 32 }, aid2 { 17, 17, 17, 14, 15, 14, 22, 34, 13, 24, 18, 24, 21, 25, 24, 43, 44, 11, 12, 13, 14, 17, 15, 19, 16, 21, 18, 20, 23, 25, 33, 26, 35, 36, 28, 29, 27, 37, 38, 27, 39, 40, 30, 41, 31, 42, 32, 45, 32, 46, 47 }, order { single, single, single, double, single, single, single, single, double, single, single, double, double, single, single, single, single, double, single, single, single, single, double, single, single, single, single, double, double, double, single, single, single, single, double, single, single, single, single, double, single, single, single, single, double, single, double, 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, 40, 41, 42, 43, 44, 45, 46, 47 }, conformers { { x { { -6969, 10, -4 }, { 11811, 10, -4 }, { -6523, 10, -4 }, { -19662, 10, -4 }, { -27555, 10, -4 }, { 25393, 10, -4 }, { 45672, 10, -4 }, { -1886, 10, -4 }, { 43753, 10, -4 }, { 6625, 10, -4 }, { -3877, 10, -4 }, { 4022, 10, -4 }, { 2025, 10, -3 }, { -16721, 10, -4 }, { -9402, 10, -4 }, { 27152, 10, -4 }, { -1461, 10, -4 }, { 40229, 10, -4 }, { 14309, 10, -4 }, { 21565, 10, -4 }, { -11562, 10, -4 }, { -40684, 10, -4 }, { 47453, 10, -4 }, { 37959, 10, -4 }, { 10838, 10, -4 }, { 29008, 10, -4 }, { 41966, 10, -4 }, { -43479, 10, -4 }, { -50937, 10, -4 }, { -56526, 10, -4 }, { -63985, 10, -4 }, { -66779, 10, -4 }, { 24829, 10, -4 }, { -26013, 10, -4 }, { 11467, 10, -4 }, { -21672, 10, -4 }, { 57617, 10, -4 }, { 18445, 10, -4 }, { 24728, 10, -4 }, { 47845, 10, -4 }, { -35646, 10, -4 }, { -48898, 10, -4 }, { 53197, 10, -4 }, { 38386, 10, -4 }, { -587, 10, -2 }, { -71968, 10, -4 }, { -76936, 10, -4 } }, y { { 26069, 10, -4 }, { 21568, 10, -4 }, { 23458, 10, -4 }, { -14386, 10, -4 }, { 777, 10, -3 }, { 286, 10, -4 }, { 9206, 10, -4 }, { -46, 10, -1 }, { 5463, 10, -4 }, { -5185, 10, -4 }, { 3797, 10, -4 }, { -18864, 10, -4 }, { -56, 10, -4 }, { -1273, 10, -4 }, { -23035, 10, -4 }, { 4034, 10, -4 }, { 18455, 10, -4 }, { 873, 10, -3 }, { -28268, 10, -4 }, { 3582, 10, -4 }, { -36621, 10, -4 }, { 7607, 10, -4 }, { 12913, 10, -4 }, { 4958, 10, -4 }, { -41568, 10, -4 }, { 7824, 10, -4 }, { 12493, 10, -4 }, { 13, 10, -2 }, { 13748, 10, -4 }, { 1136, 10, -4 }, { 13585, 10, -4 }, { 7278, 10, -4 }, { -25628, 10, -4 }, { 14772, 10, -4 }, { -13, 10, -4 }, { -40606, 10, -4 }, { 16611, 10, -4 }, { -49225, 10, -4 }, { 7491, 10, -4 }, { 15824, 10, -4 }, { -344, 10, -3 }, { 18692, 10, -4 }, { 8898, 10, -4 }, { 2383, 10, -4 }, { -3748, 10, -4 }, { 18366, 10, -4 }, { 7155, 10, -4 } }, z { { -3025, 10, -4 }, { 6964, 10, -4 }, { 185, 10, -2 }, { 3262, 10, -4 }, { 6109, 10, -4 }, { 166, 10, -2 }, { 7118, 10, -4 }, { -937, 10, -4 }, { 30199, 10, -4 }, { 3828, 10, -4 }, { 5135, 10, -4 }, { 2226, 10, -4 }, { 4162, 10, -4 }, { 4788, 10, -4 }, { 2001, 10, -4 }, { -7214, 10, -4 }, { 6862, 10, -4 }, { -5167, 10, -4 }, { 873, 10, -4 }, { -20104, 10, -4 }, { 4, 10, -2 }, { 1148, 10, -4 }, { -16316, 10, -4 }, { 17333, 10, -4 }, { -665, 10, -4 }, { -31067, 10, -4 }, { -29167, 10, -4 }, { -10976, 10, -4 }, { 834, 10, -3 }, { -15906, 10, -4 }, { 341, 10, -3 }, { -8714, 10, -4 }, { 992, 10, -4 }, { 13315, 10, -4 }, { -21887, 10, -4 }, { 126, 10, -4 }, { -15099, 10, -4 }, { -1747, 10, -4 }, { -41039, 10, -4 }, { -37671, 10, -4 }, { -16831, 10, -4 }, { 17805, 10, -4 }, { 31265, 10, -4 }, { 38189, 10, -4 }, { -2536, 10, -3 }, { 901, 10, -3 }, { -12557, 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 "0403F79400000001" }, { 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 { 1236696, 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 { 55886, 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 { "10693767 8 17916864612923176159", "10906281 52 17916866957769565192", "11582403 64 16915061172159682626", "11640471 11 17605290647473188804", "12236239 1 17822291336099147304", "12422481 6 17604132745253229943", "13149001 5 18126853917524600213", "133893 2 17901126134536496170", "13583140 156 16733846309483135777", "13617811 41 18408604747807197605", "13726171 33 17973470932911302908", "13911987 19 18335717060706855781", "14068700 675 17911236118448284622", "14294032 229 18265066897825152339", "144659 39 17241343455188436177", "14790565 3 18410860983863001097", "14863182 85 18337386041805470666", "1601671 61 18334859424451708369", "16752209 62 18193279817495549842", "19319366 153 18410570648632561719", "20505436 4 17604441811753905882", "20511986 3 17749950102305395444", "20600515 1 18199174256508907112", "20771845 171 18113907026684924951", "22182313 1 17702395141702955478", "23559900 14 18190186693686562995", "23569917 315 18411412908556869459", "25223398 141 18043530727986880179", "3052486 1 18337951319578418854", "3493558 16 14852189371754151573", "350125 39 18195810657049473554", "46194498 28 17896037634184833519", "513532 50 17704349953033310270", "57359948 33 17970617503792102429", "57527295 17 16986621692410058710", "70251023 43 17841442427568430847" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 60684, 10, -2 }, { 1173, 10, -2 }, { 369, 10, -2 }, { 219, 10, -2 }, { 1647, 10, -2 }, { 612, 10, -2 }, { -58, 10, -2 }, { -86, 10, -1 }, { -285, 10, -2 }, { -38, 10, -2 }, { -18, 10, -2 }, { -339, 10, -2 }, { -14, 10, -1 }, { -111, 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 { 1384195, 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 { 3144, 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, 9, 7, 8, 10, 2, 5, 6, 4, 3 } } } } }, 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 { "44", "1 -0.34", "11 -0.14", "13 0.31", "14 0.41", "15 0.31", "17 1.16", "18 0.31", "19 -0.15", "2 -0.34", "20 -0.15", "21 0.16", "22 0.1", "23 -0.15", "24 0.72", "25 0.16", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.34", "30 -0.15", "31 -0.15", "32 -0.15", "33 0.15", "34 0.4", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.62", "40 0.15", "41 0.15", "42 0.15", "43 0.4", "44 0.4", "45 0.15", "46 0.15", "47 0.15", "5 -0.6", "6 -0.62", "7 -0.62", "8 -0.62", "9 -0.9" } }, { 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 { 4, 10, 0 } }, { 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 { "11", "1 5 donor", "1 6 acceptor", "1 8 acceptor", "1 9 donor", "3 4 5 14 cation", "4 6 7 9 24 cation", "6 16 18 20 23 26 27 rings", "6 22 28 29 30 31 32 rings", "6 4 10 11 12 14 15 rings", "6 6 7 13 16 18 24 rings", "6 8 12 15 19 21 25 rings" } } }, count { heavy-atom 32, 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 8 } } }