PC-Compounds ::= { { id { id cid 60565585 }, 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, 56 }, element { o, o, o, o, 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, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 12, 12, 12, 13, 14, 14, 15, 15, 16, 17, 17, 18, 19, 19, 20, 20, 21, 21, 22, 23, 23, 24, 24, 25, 26, 26, 26, 27, 27, 27, 28, 28, 28 }, aid2 { 11, 13, 16, 26, 18, 28, 8, 13, 37, 11, 12, 38, 8, 9, 10, 29, 11, 30, 31, 32, 33, 34, 35, 36, 14, 39, 40, 15, 16, 17, 18, 19, 20, 21, 41, 23, 24, 42, 22, 43, 22, 44, 45, 25, 46, 25, 47, 48, 27, 49, 50, 51, 52, 53, 54, 55, 56 }, 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, single, single, single, single, double, single, double, double, single, single, double, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 5, top 7, bottom 11, below 30, 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, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56 }, conformers { { x { { 4211, 10, -4 }, { -17736, 10, -4 }, { 27006, 10, -4 }, { -29289, 10, -4 }, { -15065, 10, -4 }, { 21033, 10, -4 }, { -1386, 10, -4 }, { -1922, 10, -4 }, { -1086, 10, -3 }, { -4298, 10, -4 }, { 7832, 10, -4 }, { 32199, 10, -4 }, { -21968, 10, -4 }, { 41838, 10, -4 }, { -35522, 10, -4 }, { 38792, 10, -4 }, { 53953, 10, -4 }, { -38617, 10, -4 }, { -45218, 10, -4 }, { 47861, 10, -4 }, { 63023, 10, -4 }, { 59979, 10, -4 }, { -51408, 10, -4 }, { -5801, 10, -3 }, { -61106, 10, -4 }, { 21555, 10, -4 }, { 6468, 10, -4 }, { -33345, 10, -4 }, { 8753, 10, -4 }, { 1197, 10, -4 }, { -8856, 10, -4 }, { -9519, 10, -4 }, { -2135, 10, -3 }, { -3494, 10, -4 }, { 2822, 10, -4 }, { -14406, 10, -4 }, { -19226, 10, -4 }, { 23126, 10, -4 }, { 2873, 10, -3 }, { 37104, 10, -4 }, { 56467, 10, -4 }, { -4297, 10, -3 }, { 46047, 10, -4 }, { 72463, 10, -4 }, { 67075, 10, -4 }, { -54548, 10, -4 }, { -65564, 10, -4 }, { -71071, 10, -4 }, { 23973, 10, -4 }, { 25424, 10, -4 }, { 3426, 10, -4 }, { 2451, 10, -4 }, { 1949, 10, -4 }, { -24698, 10, -4 }, { -41307, 10, -4 }, { -35995, 10, -4 } }, y { { -6241, 10, -4 }, { 1122, 10, -4 }, { 16512, 10, -4 }, { 23472, 10, -4 }, { -12483, 10, -4 }, { -15042, 10, -4 }, { -32702, 10, -4 }, { -17361, 10, -4 }, { -37957, 10, -4 }, { -39723, 10, -4 }, { -12311, 10, -4 }, { -10959, 10, -4 }, { -3512, 10, -4 }, { -2266, 10, -4 }, { 342, 10, -4 }, { 11074, 10, -4 }, { -7667, 10, -4 }, { 13654, 10, -4 }, { -9555, 10, -4 }, { 19013, 10, -4 }, { 273, 10, -4 }, { 13613, 10, -4 }, { 17069, 10, -4 }, { -6141, 10, -4 }, { 7171, 10, -4 }, { 27002, 10, -4 }, { 26809, 10, -4 }, { 36792, 10, -4 }, { -35613, 10, -4 }, { -12842, 10, -4 }, { -33044, 10, -4 }, { -48734, 10, -4 }, { -36205, 10, -4 }, { -50588, 10, -4 }, { -36832, 10, -4 }, { -37581, 10, -4 }, { -1545, 10, -3 }, { -19987, 10, -4 }, { -5791, 10, -4 }, { -20156, 10, -4 }, { -18046, 10, -4 }, { -19966, 10, -4 }, { 29518, 10, -4 }, { -3928, 10, -4 }, { 19808, 10, -4 }, { 27179, 10, -4 }, { -13846, 10, -4 }, { 9818, 10, -4 }, { 25746, 10, -4 }, { 36616, 10, -4 }, { 27891, 10, -4 }, { 17249, 10, -4 }, { 34872, 10, -4 }, { 43274, 10, -4 }, { 40244, 10, -4 }, { 37866, 10, -4 } }, z { { -17582, 10, -4 }, { 18344, 10, -4 }, { -6332, 10, -4 }, { 1829, 10, -4 }, { -25, 10, -3 }, { -4232, 10, -4 }, { 4686, 10, -4 }, { 3088, 10, -4 }, { 15525, 10, -4 }, { -8613, 10, -4 }, { -7524, 10, -4 }, { -1244, 10, -3 }, { 7787, 10, -4 }, { -4894, 10, -4 }, { 3085, 10, -4 }, { -2188, 10, -4 }, { -582, 10, -4 }, { 3, 10, -2 }, { 1479, 10, -4 }, { 4832, 10, -4 }, { 6438, 10, -4 }, { 9145, 10, -4 }, { -4092, 10, -4 }, { -2912, 10, -4 }, { -5697, 10, -4 }, { 1646, 10, -4 }, { 408, 10, -4 }, { -1253, 10, -4 }, { 7699, 10, -4 }, { 12594, 10, -4 }, { 25103, 10, -4 }, { 16941, 10, -4 }, { 12921, 10, -4 }, { -7422, 10, -4 }, { -16404, 10, -4 }, { -12233, 10, -4 }, { -9032, 10, -4 }, { 4386, 10, -4 }, { -2146, 10, -3 }, { -15833, 10, -4 }, { -2598, 10, -4 }, { 3652, 10, -4 }, { 6899, 10, -4 }, { 9787, 10, -4 }, { 14551, 10, -4 }, { -6445, 10, -4 }, { -4152, 10, -4 }, { -9113, 10, -4 }, { 12276, 10, -4 }, { -1907, 10, -4 }, { -10055, 10, -4 }, { 3907, 10, -4 }, { 6252, 10, -4 }, { 514, 10, -4 }, { 5431, 10, -4 }, { -11827, 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 "039C285100000011" }, { 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 { 832588, 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 { 45673, 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 { "11578080 2 16807552982701286677", "11646440 116 18272942634351249721", "12107183 9 18334564717287654682", "12596602 18 16733273455208405872", "12633257 1 18261387918916881422", "13150687 139 18343585114154333935", "13402501 40 18410854360743712772", "14251764 30 9007053565218738891", "14251764 38 18409455764773481573", "14466204 15 18336826381881452552", "14725015 67 18411410705211824697", "14739800 52 18336252453849068570", "15183329 4 18335420153601414152", "15238133 3 18261117400501879108", "15537594 2 11530483354617506952", "1813 80 13326852219268093427", "20197701 30 18410292506049163023", "20715895 44 18412825789655853168", "21033648 29 18261403242653298744", "21197605 99 18272650194554893900", "21298829 104 18272375247849936473", "22393880 68 18196380221141787037", "23227448 37 18270963552482081815", "23559900 14 17837205974869811695", "2838139 119 18271800216100153180", "351380 180 18410294722251956461", "392239 28 18336559321342469315", "437795 96 18055620970520396008", "508706 21 18335431140233070165", "6138700 20 18409448055343497800", "6328613 192 18260841436158522692", "6371009 1 18409442596419296941", "6371380 46 18336272237344893230", "653340 110 18196370321485613608", "6669772 16 16987130924722459648", "67856867 119 18118679920835900091", "9981440 41 18187371995806814883" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 54279, 10, -2 }, { 1417, 10, -2 }, { 43, 10, -1 }, { 112, 10, -2 }, { 351, 10, -2 }, { 163, 10, -2 }, { -8, 10, -2 }, { -727, 10, -2 }, { -41, 10, -2 }, { -178, 10, -2 }, { -42, 10, -2 }, { 19, 10, -2 }, { 54, 10, -2 }, { 104, 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 { 1127836, 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 { 3089, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 17, 155, 36, 39, 90, 126, 1, 114, 154, 177, 83, 164, 175, 40, 162, 84, 135, 19, 86, 118, 145, 132, 109, 75, 48, 131, 26, 170, 9, 55, 107, 76, 128, 59, 179, 174, 80, 172, 30, 160, 163, 171, 153, 117, 95, 143, 103, 41, 72, 85, 112, 12, 43, 159, 152, 125, 81, 13, 104, 148, 147, 100, 78, 35, 56, 7, 97, 166, 116, 24, 50, 156, 68, 71, 144, 130, 62, 102, 105, 182, 64, 176, 108, 31, 33, 14, 169, 25, 42, 99, 93, 150, 51, 161, 5, 146, 44, 167, 137, 23, 15, 32, 57, 96, 54, 101, 168, 149, 94, 89, 140, 178, 28, 16, 91, 121, 22, 157, 20, 6, 34, 60, 122, 158, 180, 53, 67, 79, 120, 11, 92, 70, 66, 47, 18, 4, 38, 165, 8, 2, 82, 49, 74, 58, 181, 139, 136, 52, 133, 27, 142, 141, 10, 173, 88, 129, 127, 124, 98, 65, 73, 3, 87, 63, 123, 21, 138, 37, 119, 46, 29, 113, 77, 115, 69, 151, 106, 45, 111, 134, 110, 61 } } } } }, 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 -0.57", "11 0.57", "12 0.44", "13 0.54", "14 -0.14", "15 0.09", "16 0.08", "17 -0.15", "18 0.08", "19 -0.15", "2 -0.57", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 0.28", "28 0.28", "3 -0.36", "37 0.37", "38 0.37", "4 -0.36", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "5 -0.73", "6 -0.73", "8 0.36" } }, { 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 { 11, 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 { "9", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 donor", "1 6 donor", "3 7 9 10 hydrophobe", "6 14 16 17 20 21 22 rings", "6 15 18 19 23 24 25 rings" } } }, count { heavy-atom 28, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 4 } } }