PC-Compounds ::= { { id { id cid 55694940 }, 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, 58, 59, 60 }, element { o, o, 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, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 3, 4, 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, 15, 15, 16, 17, 17, 18, 18, 19, 20, 20, 21, 22, 22, 23, 23, 24, 24, 25, 26, 26, 27, 27, 28, 28, 29, 29, 30, 30, 31 }, aid2 { 16, 21, 26, 6, 7, 8, 9, 10, 13, 11, 16, 46, 11, 12, 32, 9, 33, 34, 10, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 14, 15, 17, 47, 18, 48, 20, 19, 49, 19, 50, 51, 21, 22, 23, 24, 52, 25, 53, 25, 54, 55, 27, 28, 29, 56, 30, 57, 31, 58, 31, 59, 60 }, order { 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, single, single, double, single, single, single, double, single, single, double, single, single, single, single, single, double, double, single, single, single, single, double, single, single, double, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 6, above 3, top 11, bottom 12, below 32, 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, 57, 58, 59, 60 }, conformers { { x { { -397, 10, -2 }, { -1808, 10, -3 }, { 4877, 10, -4 }, { 30879, 10, -4 }, { -21679, 10, -4 }, { -4878, 10, -4 }, { 12008, 10, -4 }, { 14471, 10, -4 }, { 21846, 10, -4 }, { 24403, 10, -4 }, { -14578, 10, -4 }, { -12055, 10, -4 }, { 4304, 10, -3 }, { 44003, 10, -4 }, { 54202, 10, -4 }, { -33843, 10, -4 }, { 56125, 10, -4 }, { 66326, 10, -4 }, { 67287, 10, -4 }, { -3977, 10, -3 }, { -31657, 10, -4 }, { -53646, 10, -4 }, { -3742, 10, -3 }, { -5941, 10, -3 }, { -51297, 10, -4 }, { -10856, 10, -4 }, { -14962, 10, -4 }, { 528, 10, -4 }, { -7681, 10, -4 }, { 781, 10, -3 }, { 3705, 10, -4 }, { 86, 10, -4 }, { 17379, 10, -4 }, { 5389, 10, -4 }, { 9605, 10, -4 }, { 19938, 10, -4 }, { 27495, 10, -4 }, { 16289, 10, -4 }, { 19268, 10, -4 }, { 31756, 10, -4 }, { -21977, 10, -4 }, { -10046, 10, -4 }, { -15323, 10, -4 }, { -5819, 10, -4 }, { -20885, 10, -4 }, { -17524, 10, -4 }, { 355, 10, -2 }, { 53676, 10, -4 }, { 56868, 10, -4 }, { 75023, 10, -4 }, { 76724, 10, -4 }, { -60142, 10, -4 }, { -31256, 10, -4 }, { -70215, 10, -4 }, { -55786, 10, -4 }, { -23678, 10, -4 }, { 3765, 10, -4 }, { -10846, 10, -4 }, { 16685, 10, -4 }, { 9386, 10, -4 } }, y { { -23486, 10, -4 }, { 7459, 10, -4 }, { -1953, 10, -3 }, { -8447, 10, -4 }, { -18393, 10, -4 }, { -30161, 10, -4 }, { -21822, 10, -4 }, { -18763, 10, -4 }, { -10461, 10, -4 }, { -7305, 10, -4 }, { -30764, 10, -4 }, { -27404, 10, -4 }, { -1926, 10, -4 }, { 7648, 10, -4 }, { -5001, 10, -4 }, { -15738, 10, -4 }, { 14147, 10, -4 }, { 1498, 10, -4 }, { 11073, 10, -4 }, { -2391, 10, -4 }, { 8641, 10, -4 }, { -979, 10, -4 }, { 21087, 10, -4 }, { 11467, 10, -4 }, { 225, 10, -2 }, { 15121, 10, -4 }, { 15997, 10, -4 }, { 21965, 10, -4 }, { 23718, 10, -4 }, { 29686, 10, -4 }, { 30563, 10, -4 }, { -39932, 10, -4 }, { -31399, 10, -4 }, { -21907, 10, -4 }, { -16588, 10, -4 }, { -28224, 10, -4 }, { -13143, 10, -4 }, { -124, 10, -3 }, { 2347, 10, -4 }, { -7615, 10, -4 }, { -38616, 10, -4 }, { -33704, 10, -4 }, { -16997, 10, -4 }, { -29887, 10, -4 }, { -33822, 10, -4 }, { -11538, 10, -4 }, { 10452, 10, -4 }, { -12517, 10, -4 }, { 21633, 10, -4 }, { -913, 10, -4 }, { 16137, 10, -4 }, { -9462, 10, -4 }, { 29765, 10, -4 }, { 12565, 10, -4 }, { 32183, 10, -4 }, { 1062, 10, -3 }, { 2133, 10, -3 }, { 24361, 10, -4 }, { 34999, 10, -4 }, { 36558, 10, -4 } }, z { { -5592, 10, -4 }, { 7463, 10, -4 }, { -3188, 10, -4 }, { 931, 10, -4 }, { 8098, 10, -4 }, { -5572, 10, -4 }, { 944, 10, -3 }, { -14271, 10, -4 }, { 1233, 10, -3 }, { -12171, 10, -4 }, { 6252, 10, -4 }, { -1878, 10, -3 }, { 3253, 10, -4 }, { 13351, 10, -4 }, { -4527, 10, -4 }, { 1926, 10, -4 }, { 15668, 10, -4 }, { -2212, 10, -4 }, { 7887, 10, -4 }, { 4645, 10, -4 }, { 7293, 10, -4 }, { 4541, 10, -4 }, { 9837, 10, -4 }, { 7086, 10, -4 }, { 9734, 10, -4 }, { -1518, 10, -4 }, { -14821, 10, -4 }, { 2732, 10, -4 }, { -23873, 10, -4 }, { -632, 10, -3 }, { -19622, 10, -4 }, { -6345, 10, -4 }, { 9219, 10, -4 }, { 18129, 10, -4 }, { -23824, 10, -4 }, { -1538, 10, -3 }, { 2135, 10, -3 }, { 14412, 10, -4 }, { -12858, 10, -4 }, { -20295, 10, -4 }, { 4207, 10, -4 }, { 15751, 10, -4 }, { -19779, 10, -4 }, { -27435, 10, -4 }, { -19728, 10, -4 }, { 14323, 10, -4 }, { 195, 10, -2 }, { -12362, 10, -4 }, { 23502, 10, -4 }, { -8253, 10, -4 }, { 9689, 10, -4 }, { 2552, 10, -4 }, { 12031, 10, -4 }, { 7024, 10, -4 }, { 11742, 10, -4 }, { -18446, 10, -4 }, { 13083, 10, -4 }, { -34242, 10, -4 }, { -3011, 10, -4 }, { -26674, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value sval "0351D65C00000008" }, { 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 { 1051387, 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 { 45674, 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 { "10006869 2 18264478486498011155", "10675989 125 16455976287808369125", "10838868 49 16444169955376876965", "10864689 126 18198348355820104180", "1100329 8 18335708302851320217", "11014199 57 17762614388745266466", "11112241 14 17632282493566546345", "11513181 2 17917996053322000023", "11578080 2 13109584251012119473", "11595378 159 17968082115608374562", "12035758 1 18115040640643103873", "12107698 1 18116721914001976187", "12422481 6 18339080509857484648", "12838862 33 18336814330498619145", "13402501 40 18343865515578390160", "14020679 6 17676777560247194235", "14117953 113 18334581191811466013", "14279260 333 17202208413889653238", "14840074 17 18186524301931829300", "15160629 57 17532109326233913781", "15238133 3 18113910385212239494", "15297060 5 18060147530657211106", "15324884 4 17983613820746843119", "16110190 28 18262238931994958380", "17980427 23 18412265064616752359", "18336668 15 18336547230545235565", "18365409 1 18059567036617110183", "20642791 178 18261407692740791789", "21033648 29 17917139607020746090", "21298829 104 18267026060168744673", "24771293 8 18411422770428709969", "25019877 29 17488750110925512694", "3633792 109 18338786863460863685", "3680242 22 18188215307823101400", "392239 28 18259977189516475732", "469060 322 17676198091844348638", "7064713 232 18412550902821624204" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 61128, 10, -2 }, { 133, 10, -1 }, { 39, 10, -1 }, { 169, 10, -2 }, { 1167, 10, -2 }, { 71, 10, -2 }, { 76, 10, -2 }, { -468, 10, -2 }, { -606, 10, -2 }, { -237, 10, -2 }, { 126, 10, -2 }, { 29, 10, -2 }, { -6, 10, -1 }, { 0, 10, 0 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 1314622, 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 { 3348, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.01.18" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 8, 47, 69, 23, 27, 86, 24, 6, 52, 100, 17, 43, 32, 57, 39, 105, 58, 80, 7, 1, 85, 36, 55, 51, 5, 4, 63, 74, 9, 102, 33, 11, 46, 53, 75, 109, 95, 48, 31, 34, 45, 103, 90, 87, 10, 65, 83, 88, 81, 98, 13, 89, 18, 96, 19, 28, 2, 72, 22, 92, 68, 21, 73, 76, 20, 70, 97, 108, 67, 77, 101, 49, 40, 38, 44, 54, 61, 56, 62, 64, 25, 16, 42, 29, 37, 93, 110, 41, 12, 35, 15, 82, 30, 94, 79, 104, 99, 107, 66, 59, 84, 60, 106, 3, 78, 71, 91, 14, 26, 50 } } } } }, 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 { "45", "1 -0.57", "10 0.37", "11 0.3", "13 0.1", "14 -0.15", "15 -0.15", "16 0.54", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.17", "20 0.09", "21 0.08", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 0.08", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.81", "30 -0.15", "31 -0.15", "4 -0.84", "46 0.37", "47 0.15", "48 0.15", "49 0.15", "5 -0.73", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "55 0.15", "56 0.15", "57 0.15", "58 0.15", "59 0.15", "6 0.27", "60 0.15", "7 0.27", "8 0.27", "9 0.37" } }, { 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 { 92, 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 acceptor", "1 2 acceptor", "1 3 cation", "1 4 cation", "1 5 donor", "6 13 14 15 17 18 19 rings", "6 20 21 22 23 24 25 rings", "6 26 27 28 29 30 31 rings", "6 3 4 7 8 9 10 rings" } } }, count { heavy-atom 31, 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 } } }