PC-Compounds ::= { { id { id cid 54383275 }, 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 }, element { s, p, o, o, o, o, o, o, o, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 2, 2, 3, 4, 5, 7, 8, 8, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 17, 17, 17, 18, 18, 18, 19, 20, 20, 20, 21, 21, 23, 23, 24, 24, 25, 25, 26, 26, 27 }, aid2 { 12, 14, 4, 5, 6, 13, 16, 38, 39, 19, 22, 45, 22, 12, 13, 16, 15, 19, 37, 15, 28, 14, 29, 17, 18, 16, 30, 31, 32, 33, 34, 35, 36, 20, 21, 22, 40, 23, 24, 25, 41, 26, 42, 27, 43, 27, 44, 46 }, order { single, single, single, single, double, single, double, single, single, double, single, single, double, single, 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, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 12, above 1, top 15, bottom 10, below 28, parity counterclockwise, type tetrahedral }, tetrahedral { center 13, above 2, top 10, bottom 14, below 29, parity any, type tetrahedral }, tetrahedral { center 15, above 11, top 12, bottom 16, below 30, parity any, type tetrahedral }, tetrahedral { center 20, above 19, top 21, bottom 22, below 40, parity any, 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 }, conformers { { x { { -22733, 10, -4 }, { -44441, 10, -4 }, { -21988, 10, -4 }, { -43623, 10, -4 }, { -60111, 10, -4 }, { -37902, 10, -4 }, { 1823, 10, -3 }, { 51662, 10, -4 }, { 40147, 10, -4 }, { -23487, 10, -4 }, { 6588, 10, -4 }, { -13267, 10, -4 }, { -3744, 10, -3 }, { -37908, 10, -4 }, { -6549, 10, -4 }, { -18114, 10, -4 }, { -37049, 10, -4 }, { -50344, 10, -4 }, { 18045, 10, -4 }, { 3058, 10, -3 }, { 36246, 10, -4 }, { 41041, 10, -4 }, { 32034, 10, -4 }, { 45655, 10, -4 }, { 37233, 10, -4 }, { 50854, 10, -4 }, { 46642, 10, -4 }, { -7774, 10, -4 }, { -4227, 10, -3 }, { -6528, 10, -4 }, { -28314, 10, -4 }, { -46011, 10, -4 }, { -36394, 10, -4 }, { -59468, 10, -4 }, { -51063, 10, -4 }, { -50374, 10, -4 }, { 7517, 10, -4 }, { -46657, 10, -4 }, { -66283, 10, -4 }, { 27812, 10, -4 }, { 2469, 10, -3 }, { 48992, 10, -4 }, { 33948, 10, -4 }, { 58154, 10, -4 }, { 58304, 10, -4 }, { 50683, 10, -4 } }, y { { -3476, 10, -4 }, { 8159, 10, -4 }, { -23231, 10, -4 }, { -1524, 10, -4 }, { 8332, 10, -4 }, { 21473, 10, -4 }, { -9168, 10, -4 }, { -17819, 10, -4 }, { -28011, 10, -4 }, { -3845, 10, -4 }, { -1263, 10, -3 }, { -1973, 10, -4 }, { -1997, 10, -4 }, { 3557, 10, -4 }, { -14739, 10, -4 }, { -15318, 10, -4 }, { 1885, 10, -3 }, { -1308, 10, -4 }, { -998, 10, -3 }, { -8206, 10, -4 }, { 5799, 10, -4 }, { -18995, 10, -4 }, { 16133, 10, -4 }, { 8308, 10, -4 }, { 28976, 10, -4 }, { 2115, 10, -3 }, { 31484, 10, -4 }, { 741, 10, -3 }, { -11851, 10, -4 }, { -23339, 10, -4 }, { 22807, 10, -4 }, { 2352, 10, -3 }, { 22319, 10, -4 }, { 2544, 10, -4 }, { -12246, 10, -4 }, { 2072, 10, -4 }, { -13123, 10, -4 }, { 1824, 10, -4 }, { 13562, 10, -4 }, { -9469, 10, -4 }, { 14311, 10, -4 }, { 474, 10, -4 }, { 37024, 10, -4 }, { 23114, 10, -4 }, { -2488, 10, -3 }, { 41485, 10, -4 } }, z { { 23292, 10, -4 }, { -12179, 10, -4 }, { -16001, 10, -4 }, { -25026, 10, -4 }, { -8452, 10, -4 }, { -13593, 10, -4 }, { 16186, 10, -4 }, { -10591, 10, -4 }, { 6051, 10, -4 }, { -263, 10, -3 }, { -3591, 10, -4 }, { 7708, 10, -4 }, { 826, 10, -4 }, { 15188, 10, -4 }, { 2467, 10, -4 }, { -7705, 10, -4 }, { 15827, 10, -4 }, { 22626, 10, -4 }, { 3918, 10, -4 }, { -4631, 10, -4 }, { -2869, 10, -4 }, { -218, 10, -3 }, { -11237, 10, -4 }, { 7116, 10, -4 }, { -9621, 10, -4 }, { 8734, 10, -4 }, { 364, 10, -4 }, { 6452, 10, -4 }, { 408, 10, -4 }, { 9263, 10, -4 }, { 10539, 10, -4 }, { 11602, 10, -4 }, { 26215, 10, -4 }, { 17949, 10, -4 }, { 22657, 10, -4 }, { 33055, 10, -4 }, { -13708, 10, -4 }, { -33731, 10, -4 }, { -13997, 10, -4 }, { -15194, 10, -4 }, { -19038, 10, -4 }, { 13865, 10, -4 }, { -16132, 10, -4 }, { 16532, 10, -4 }, { -909, 10, -3 }, { 163, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "033DD2AB00000001" }, { 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 { 345638, 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 { 80211, 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 16515400772409762184", "10498660 4 18130790130713610608", "10763959 59 18264211313920444076", "10928967 22 9510920166469662664", "11405975 8 18411987970586389370", "11545043 162 17095533854774055618", "12166972 35 18059290951196289474", "12403259 415 17967542263282208723", "12616971 3 17845943935187415139", "12788726 201 16557928739768990000", "13583140 156 18114187376322370219", "13590594 115 18265341599711712192", "14251764 38 18261954055051111309", "14848178 96 18339644550832929936", "15081414 286 18335994142132651412", "17349148 13 17489307438792485990", "17844677 252 18335706009507680163", "20511986 3 18058432335731089204", "20554085 129 15647593590169821405", "21033648 144 18411703213969301806", "21033648 29 17603588529809938341", "21315763 76 18340195388651730200", "21864079 5 18186792591300607104", "22122407 14 18265906752767481673", "22907989 373 17489311944476858791", "235170 7 13326852210440521944", "23557571 272 14333400130452350387", "23559900 14 16950850193527936874", "268830 7 18271534117053614945", "2838139 119 18044359549353587109", "474 4 18263647419569940338", "5081480 168 18196114191263079532", "508706 21 17604425189582319717", "543368 44 17845654875414822625", "57724786 102 18341627996425631520", "633830 44 18201170853360014147", "7237137 82 17916578890545244455", "90127 26 18186802452624652955", "960060 61 12679198093545751088" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 5123, 10, -1 }, { 138, 10, -1 }, { 292, 10, -2 }, { 197, 10, -2 }, { 67, 10, -2 }, { 71, 10, -2 }, { 22, 10, -2 }, { 572, 10, -2 }, { -58, 10, -2 }, { 443, 10, -2 }, { -53, 10, -2 }, { -309, 10, -2 }, { 14, 10, -2 }, { 4, 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 { 1060126, 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 { 2951, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 212, 10, 171, 211, 80, 209, 114, 64, 215, 67, 84, 188, 214, 206, 145, 103, 213, 90, 174, 194, 96, 68, 29, 156, 204, 210, 182, 139, 128, 123, 198, 196, 195, 55, 91, 3, 77, 100, 94, 148, 71, 131, 167, 95, 199, 155, 189, 190, 121, 140, 19, 42, 118, 165, 137, 59, 92, 82, 202, 183, 158, 51, 170, 150, 130, 147, 134, 143, 173, 93, 151, 169, 86, 65, 192, 201, 49, 181, 207, 104, 56, 179, 4, 132, 191, 154, 43, 144, 50, 193, 111, 208, 11, 157, 13, 176, 45, 203, 160, 89, 66, 205, 101, 138, 197, 97, 57, 166, 108, 12, 32, 79, 83, 175, 28, 162, 105, 161, 133, 88, 159, 75, 106, 61, 8, 47, 46, 117, 120, 30, 24, 141, 180, 125, 14, 178, 7, 152, 184, 81, 58, 87, 21, 39, 15, 113, 112, 76, 31, 63, 48, 168, 110, 142, 107, 119, 164, 69, 124, 146, 85, 127, 33, 37, 40, 74, 52, 70, 20, 149, 60, 27, 126, 9, 53, 187, 109, 78, 44, 185, 38, 186, 200, 26, 98, 102, 115, 129, 23, 34, 35, 116, 163, 172, 177, 17, 72, 135, 18, 62, 153, 5, 122, 73, 36, 6, 22, 54, 25, 136, 16, 2, 99, 41 } } } } }, 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 { "34", "1 -0.45", "10 -0.59", "11 -0.65", "12 0.44", "13 0.3", "14 0.23", "15 0.28", "16 0.58", "19 0.57", "2 1.24", "20 0.27", "21 -0.14", "22 0.66", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "3 -0.57", "37 0.37", "38 0.5", "39 0.5", "4 -0.77", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.5", "46 0.15", "5 -0.77", "6 -0.7", "7 -0.57", "8 -0.65", "9 -0.57" } }, { 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 { 68, 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 { "15", "1 11 donor", "1 20 anion", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 8 acceptor", "1 9 acceptor", "3 14 17 18 hydrophobe", "3 8 9 22 anion", "4 10 12 15 16 rings", "4 2 4 5 6 anion", "6 21 23 24 25 26 27 rings", "7 1 10 12 13 14 15 16 rings" } } }, count { heavy-atom 27, atom-chiral 4, atom-chiral-def 1, atom-chiral-undef 3, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 4 } } }