PC-Compounds ::= { { id { id cid 53465412 }, 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, 57 }, element { s, 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, h, h } }, bonds { aid1 { 1, 1, 1, 1, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 13, 14, 14, 14, 15, 15, 16, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 23, 24, 24, 24, 25, 25, 25, 26, 27, 27, 27 }, aid2 { 2, 3, 4, 10, 6, 7, 12, 16, 27, 8, 28, 29, 9, 30, 31, 9, 32, 33, 34, 35, 11, 13, 15, 18, 14, 36, 37, 21, 39, 24, 25, 38, 19, 20, 17, 40, 41, 22, 23, 26, 42, 22, 43, 23, 44, 26, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57 }, order { double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, 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, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57 }, conformers { { x { { 1756, 10, -3 }, { 5679, 10, -4 }, { 26096, 10, -4 }, { 13454, 10, -4 }, { -4206, 10, -3 }, { 2445, 10, -4 }, { 24539, 10, -4 }, { 7931, 10, -4 }, { 17885, 10, -4 }, { 27599, 10, -4 }, { 22182, 10, -4 }, { -41795, 10, -4 }, { 41299, 10, -4 }, { -44555, 10, -4 }, { 7992, 10, -4 }, { -33913, 10, -4 }, { -19316, 10, -4 }, { 30467, 10, -4 }, { -58, 10, -3 }, { 2909, 10, -4 }, { 49585, 10, -4 }, { -14234, 10, -4 }, { -10745, 10, -4 }, { -33933, 10, -4 }, { -44858, 10, -4 }, { 44168, 10, -4 }, { -55801, 10, -4 }, { -522, 10, -4 }, { -6218, 10, -4 }, { 2889, 10, -3 }, { 32335, 10, -4 }, { 13109, 10, -4 }, { 77, 10, -4 }, { 12612, 10, -4 }, { 25036, 10, -4 }, { -31967, 10, -4 }, { -48907, 10, -4 }, { -54358, 10, -4 }, { 45855, 10, -4 }, { -36257, 10, -4 }, { -36309, 10, -4 }, { 26429, 10, -4 }, { 322, 10, -3 }, { 9449, 10, -4 }, { 60255, 10, -4 }, { -20775, 10, -4 }, { -14557, 10, -4 }, { -3425, 10, -3 }, { -35559, 10, -4 }, { -23858, 10, -4 }, { -52579, 10, -4 }, { -4708, 10, -3 }, { -35238, 10, -4 }, { 5062, 10, -3 }, { -60577, 10, -4 }, { -56024, 10, -4 }, { -61971, 10, -4 } }, y { { -10611, 10, -4 }, { -5125, 10, -4 }, { -19851, 10, -4 }, { -17313, 10, -4 }, { 11101, 10, -4 }, { -27378, 10, -4 }, { -22035, 10, -4 }, { -38895, 10, -4 }, { -32115, 10, -4 }, { 2998, 10, -4 }, { 14118, 10, -4 }, { -3346, 10, -4 }, { 2402, 10, -4 }, { -11319, 10, -4 }, { 15092, 10, -4 }, { 17959, 10, -4 }, { 16958, 10, -4 }, { 24642, 10, -4 }, { 20894, 10, -4 }, { 10221, 10, -4 }, { 12926, 10, -4 }, { 21828, 10, -4 }, { 11155, 10, -4 }, { -7996, 10, -4 }, { -26434, 10, -4 }, { 24044, 10, -4 }, { 16081, 10, -4 }, { -30783, 10, -4 }, { -22766, 10, -4 }, { -13769, 10, -4 }, { -26939, 10, -4 }, { -46067, 10, -4 }, { -44245, 10, -4 }, { -26952, 10, -4 }, { -39106, 10, -4 }, { -6612, 10, -4 }, { -6265, 10, -4 }, { -8527, 10, -4 }, { -6112, 10, -4 }, { 287, 10, -2 }, { 14388, 10, -4 }, { 33396, 10, -4 }, { 24772, 10, -4 }, { 5724, 10, -4 }, { 12461, 10, -4 }, { 26425, 10, -4 }, { 7313, 10, -4 }, { 2557, 10, -4 }, { -13867, 10, -4 }, { -10248, 10, -4 }, { -29008, 10, -4 }, { -3183, 10, -3 }, { -3003, 10, -3 }, { 32237, 10, -4 }, { 14487, 10, -4 }, { 26821, 10, -4 }, { 11314, 10, -4 } }, z { { -11685, 10, -4 }, { -17973, 10, -4 }, { -18933, 10, -4 }, { 337, 10, -3 }, { 938, 10, -4 }, { 3825, 10, -4 }, { 12117, 10, -4 }, { 12142, 10, -4 }, { 21353, 10, -4 }, { -6528, 10, -4 }, { -81, 10, -4 }, { 3158, 10, -4 }, { -9079, 10, -4 }, { -9707, 10, -4 }, { 2718, 10, -4 }, { 10983, 10, -4 }, { 8103, 10, -4 }, { 3815, 10, -4 }, { -6632, 10, -4 }, { 14761, 10, -4 }, { -518, 10, -3 }, { -394, 10, -3 }, { 17453, 10, -4 }, { -20222, 10, -4 }, { -7298, 10, -4 }, { 1267, 10, -4 }, { 1256, 10, -4 }, { -6136, 10, -4 }, { 8686, 10, -4 }, { 17791, 10, -4 }, { 6194, 10, -4 }, { 5659, 10, -4 }, { 17551, 10, -4 }, { 29464, 10, -4 }, { 25774, 10, -4 }, { 6808, 10, -4 }, { 11006, 10, -4 }, { -13749, 10, -4 }, { -14043, 10, -4 }, { 11056, 10, -4 }, { 21094, 10, -4 }, { 8851, 10, -4 }, { -16055, 10, -4 }, { 22194, 10, -4 }, { -7155, 10, -4 }, { -11303, 10, -4 }, { 26877, 10, -4 }, { -23112, 10, -4 }, { -29328, 10, -4 }, { -16558, 10, -4 }, { 26, 10, -4 }, { -16564, 10, -4 }, { -3487, 10, -4 }, { 4303, 10, -4 }, { 10994, 10, -4 }, { -925, 10, -4 }, { -6427, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "032FD14400000001" }, { 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 { 644483, 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 { 35539, 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 { "108634 29 18195257834608278798", "11007060 377 18266751349654554264", "11186622 123 18413102883929685935", "11578080 2 17823688664469036397", "12156800 1 17910086321364091450", "12293681 4 17835239321971548806", "12788726 201 17541942435272857936", "13083527 12 18044929078795550240", "13402501 40 18049445048098310987", "13631057 29 17917149524005253829", "13726171 33 17918004879701033793", "14117953 113 17259620349261607581", "14787075 74 18129666438261897320", "14931854 50 18339354284021397679", "14955137 171 17845082988251292274", "15537594 2 18342183267404516027", "17134984 74 18337098056475939023", "17138139 8 18056747943783166943", "17909252 39 17702971195770363830", "20028762 73 18341890762936731430", "20511986 3 18272923908779297701", "20567600 347 18114187427650442434", "20764821 26 17614009907767942427", "21054139 6 18338512049075861664", "21421861 104 18265617576454920985", "21796203 349 17472171403907917338", "22393880 68 18339366270705128765", "23559900 14 17630612214981157813", "3052486 1 18044375161042547994", "3493558 16 16599279499320399620", "3797600 57 17989202650971076312", "404807 78 17099452729840514603", "4340502 62 18411145731277438433", "463206 1 18335703793378415403", "469060 322 17677048057609398879" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 5378, 10, -1 }, { 963, 10, -2 }, { 414, 10, -2 }, { 173, 10, -2 }, { 724, 10, -2 }, { 344, 10, -2 }, { -5, 10, -2 }, { -308, 10, -2 }, { -233, 10, -2 }, { -114, 10, -2 }, { 159, 10, -2 }, { 0, 10, 0 }, { 96, 10, -2 }, { -159, 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 { 1118098, 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 { 3081, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 11, 25, 35, 58, 94, 60, 40, 87, 106, 45, 86, 52, 30, 109, 80, 59, 74, 46, 95, 92, 96, 33, 90, 98, 111, 62, 83, 37, 34, 67, 66, 16, 97, 89, 64, 29, 77, 91, 4, 2, 36, 51, 41, 70, 100, 50, 49, 6, 17, 26, 43, 82, 105, 110, 85, 71, 53, 68, 104, 81, 27, 22, 31, 24, 3, 78, 93, 79, 32, 63, 107, 54, 103, 76, 108, 15, 102, 19, 75, 44, 5, 18, 55, 9, 72, 101, 73, 57, 61, 38, 13, 20, 14, 99, 88, 10, 65, 39, 23, 21, 42, 84, 56, 47, 7, 8, 48, 28, 69, 12 } } } } }, 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 { "28", "1 1.45", "10 -0.01", "12 0.27", "13 -0.15", "16 0.41", "17 -0.14", "18 -0.15", "19 -0.15", "2 -0.65", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "26 -0.15", "27 0.27", "3 -0.65", "39 0.15", "4 -0.85", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "5 -0.81", "54 0.15", "6 0.36", "7 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 { 8, 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 { "7", "1 2 acceptor", "1 3 acceptor", "1 5 cation", "3 14 24 25 hydrophobe", "5 4 6 7 8 9 rings", "6 10 11 13 18 21 26 rings", "6 15 17 19 20 22 23 rings" } } }, count { heavy-atom 27, 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 1 } } }