PC-Compounds ::= { { id { id cid 53119128 }, 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 }, element { br, s, s, 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, 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, 2, 2, 2, 3, 3, 6, 7, 7, 8, 8, 8, 9, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 15, 17, 18, 18, 18, 19, 19, 20, 20, 21, 21, 23, 23, 24, 24, 25, 25, 26, 26, 27, 28, 28, 28 }, aid2 { 22, 4, 5, 7, 17, 17, 22, 16, 13, 14, 16, 18, 42, 10, 11, 12, 29, 13, 30, 31, 14, 32, 33, 15, 16, 34, 35, 36, 37, 38, 39, 40, 41, 19, 20, 43, 44, 21, 45, 23, 24, 22, 46, 25, 47, 26, 48, 27, 49, 27, 50, 28, 51, 52, 53 }, order { single, double, double, single, single, 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, single, double, single, single, single, single, single, double, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 12, above 9, top 15, bottom 16, below 34, 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 }, conformers { { x { { 36036, 10, -4 }, { 37794, 10, -4 }, { 36416, 10, -4 }, { 37545, 10, -4 }, { 48133, 10, -4 }, { -35962, 10, -4 }, { 22487, 10, -4 }, { -30243, 10, -4 }, { -3576, 10, -4 }, { -2072, 10, -4 }, { 8896, 10, -4 }, { -16169, 10, -4 }, { 10809, 10, -4 }, { 21608, 10, -4 }, { -17326, 10, -4 }, { -28513, 10, -4 }, { 37768, 10, -4 }, { -41231, 10, -4 }, { 38612, 10, -4 }, { -37814, 10, -4 }, { 38142, 10, -4 }, { 36959, 10, -4 }, { -29472, 10, -4 }, { -43004, 10, -4 }, { -2632, 10, -3 }, { -39853, 10, -4 }, { -31509, 10, -4 }, { -28141, 10, -4 }, { -4101, 10, -4 }, { -2025, 10, -4 }, { -10494, 10, -4 }, { 8496, 10, -4 }, { 9533, 10, -4 }, { -15795, 10, -4 }, { 10325, 10, -4 }, { 11685, 10, -4 }, { 30199, 10, -4 }, { 214, 10, -2 }, { -27438, 10, -4 }, { -10452, 10, -4 }, { -15308, 10, -4 }, { -23717, 10, -4 }, { -50065, 10, -4 }, { -43674, 10, -4 }, { 39674, 10, -4 }, { 38689, 10, -4 }, { -25365, 10, -4 }, { -49502, 10, -4 }, { -19792, 10, -4 }, { -43942, 10, -4 }, { -26595, 10, -4 }, { -36244, 10, -4 }, { -19014, 10, -4 } }, y { { 45834, 10, -4 }, { -8947, 10, -4 }, { 19851, 10, -4 }, { -3001, 10, -4 }, { -18342, 10, -4 }, { -23981, 10, -4 }, { -15943, 10, -4 }, { -144, 10, -2 }, { -23429, 10, -4 }, { -15012, 10, -4 }, { -3213, 10, -3 }, { -32036, 10, -4 }, { -6838, 10, -4 }, { -23691, 10, -4 }, { -40717, 10, -4 }, { -23195, 10, -4 }, { 4142, 10, -4 }, { -5049, 10, -4 }, { 4424, 10, -4 }, { 8104, 10, -4 }, { 17711, 10, -4 }, { 2708, 10, -3 }, { 17111, 10, -4 }, { 1133, 10, -3 }, { 29342, 10, -4 }, { 23562, 10, -4 }, { 32568, 10, -4 }, { 45651, 10, -4 }, { -16501, 10, -4 }, { -21578, 10, -4 }, { -8105, 10, -4 }, { -37482, 10, -4 }, { -39664, 10, -4 }, { -38661, 10, -4 }, { 487, 10, -4 }, { -1469, 10, -4 }, { -30399, 10, -4 }, { -16962, 10, -4 }, { -44855, 10, -4 }, { -49228, 10, -4 }, { -35091, 10, -4 }, { -1443, 10, -3 }, { -9511, 10, -4 }, { -3549, 10, -4 }, { -4414, 10, -4 }, { 2017, 10, -3 }, { 14702, 10, -4 }, { 4401, 10, -4 }, { 36266, 10, -4 }, { 25951, 10, -4 }, { 5341, 10, -3 }, { 49104, 10, -4 }, { 447, 10, -2 } }, z { { 12146, 10, -4 }, { -11396, 10, -4 }, { -6232, 10, -4 }, { -24581, 10, -4 }, { -7634, 10, -4 }, { -9549, 10, -4 }, { -8139, 10, -4 }, { 10785, 10, -4 }, { 2532, 10, -4 }, { -10208, 10, -4 }, { 4572, 10, -4 }, { 1912, 10, -4 }, { -9974, 10, -4 }, { 4581, 10, -4 }, { 14423, 10, -4 }, { 197, 10, -4 }, { 447, 10, -4 }, { 11458, 10, -4 }, { 14192, 10, -4 }, { 5074, 10, -4 }, { 19312, 10, -4 }, { 9282, 10, -4 }, { 11698, 10, -4 }, { -7465, 10, -4 }, { 5782, 10, -4 }, { -1338, 10, -3 }, { -6759, 10, -4 }, { -13077, 10, -4 }, { 11038, 10, -4 }, { -19006, 10, -4 }, { -11395, 10, -4 }, { 14116, 10, -4 }, { -3386, 10, -4 }, { -6839, 10, -4 }, { -1845, 10, -4 }, { -19475, 10, -4 }, { 5565, 10, -4 }, { 13194, 10, -4 }, { 1531, 10, -3 }, { 14031, 10, -4 }, { 23602, 10, -4 }, { 18555, 10, -4 }, { 6744, 10, -4 }, { 22037, 10, -4 }, { 20343, 10, -4 }, { 29844, 10, -4 }, { 21468, 10, -4 }, { -12744, 10, -4 }, { 11031, 10, -4 }, { -23162, 10, -4 }, { -5502, 10, -4 }, { -19588, 10, -4 }, { -19043, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.04.04" }, value sval "032A889800000001" }, { 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 { 496275, 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 { 45689, 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 { "10439779 11 17614828631312464907", "10670039 82 18122637308118480844", "10842077 115 18268124548729381584", "11059048 146 18052553070500170264", "11595378 159 17895477024107489864", "12100795 323 18197492037819873424", "12596602 18 16154576292043170395", "13561361 72 18337955717556404065", "14081887 123 18410009965999132063", "14251757 17 18130514054399696570", "14251764 38 18343582970954596432", "14347329 18 18115325375267578300", "14466204 15 18338797789477687778", "15322535 138 18336816516099266369", "15961568 22 17907015436795366324", "16067690 210 17970895893863865176", "20398071 114 18410853226956547897", "20567600 299 17400350153788840381", "20764821 26 18195244404045214377", "21095088 737 18341039745241570245", "21315764 268 18412547617213782315", "21860390 5 17404858155715875039", "23559900 14 18272380780342566518", "3117164 225 18261939761985220882", "325973 47 18340763745811150616", "4573279 150 17906689797530055464", "469060 322 18118986899533922491", "4742675 86 17982989426774435732", "50150288 127 16484482531191188097", "5047190 48 17834956751868017384", "508706 21 18410572911420183158", "5252454 2 18194141632695074129", "6086070 43 18340475674075532822", "6608658 132 17334202928840064452" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 5623, 10, -1 }, { 1062, 10, -2 }, { 647, 10, -2 }, { 17, 10, -1 }, { 284, 10, -2 }, { 319, 10, -2 }, { -16, 10, -2 }, { 612, 10, -2 }, { 16, 10, -2 }, { -221, 10, -2 }, { 72, 10, -2 }, { 89, 10, -2 }, { 39, 10, -2 }, { 341, 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 { 1137191, 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 { 3322, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.04.04" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 136, 48, 98, 117, 157, 153, 94, 170, 12, 5, 81, 14, 121, 172, 66, 138, 73, 118, 178, 38, 109, 74, 166, 39, 188, 8, 60, 35, 103, 175, 89, 168, 131, 125, 171, 184, 63, 44, 95, 40, 27, 142, 22, 17, 105, 130, 137, 123, 100, 127, 183, 67, 116, 49, 186, 36, 96, 86, 26, 151, 43, 15, 80, 25, 163, 92, 102, 90, 104, 146, 10, 106, 159, 129, 177, 97, 114, 93, 41, 62, 165, 182, 79, 54, 2, 161, 50, 158, 111, 185, 69, 187, 61, 149, 33, 119, 162, 28, 57, 52, 167, 68, 34, 173, 85, 179, 75, 101, 58, 99, 78, 24, 115, 134, 110, 164, 113, 169, 53, 45, 56, 160, 21, 9, 133, 147, 180, 107, 32, 154, 59, 150, 70, 155, 91, 3, 64, 122, 143, 55, 84, 51, 124, 20, 13, 18, 132, 140, 23, 148, 65, 6, 156, 76, 77, 7, 141, 46, 83, 181, 88, 174, 11, 144, 4, 112, 29, 152, 42, 120, 72, 47, 128, 108, 37, 19, 176, 30, 139, 126, 135, 82, 87, 71, 145, 16, 31 } } } } }, 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 { "31", "1 -0.06", "12 0.06", "13 0.36", "14 0.36", "16 0.57", "17 -0.02", "18 0.44", "19 -0.15", "2 1.5", "20 -0.14", "21 -0.15", "22 0.1", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.14", "28 0.14", "3 -0.08", "4 -0.65", "42 0.37", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.65", "50 0.15", "6 -0.57", "7 -0.85", "8 -0.73" } }, { 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 { 82, 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 { "9", "1 1 hydrophobe", "1 15 hydrophobe", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 8 donor", "5 3 17 19 21 22 rings", "6 20 23 24 25 26 27 rings", "6 7 9 10 11 13 14 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 2 } } }