PC-Compounds ::= { { id { id cid 51743378 }, 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, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76 }, element { 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, 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, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 14, 14, 14, 14, 16, 16, 16, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 22, 22, 23, 23, 23, 24, 24, 24, 25, 26, 26, 27, 27, 28, 29, 29, 29, 30, 30, 30, 31, 31, 32, 32, 32, 33, 33, 34 }, aid2 { 13, 15, 25, 34, 6, 13, 46, 12, 15, 19, 7, 8, 35, 9, 36, 37, 10, 38, 39, 11, 40, 41, 11, 42, 43, 44, 45, 13, 17, 47, 15, 16, 18, 48, 20, 49, 50, 21, 22, 24, 51, 52, 25, 53, 54, 23, 55, 56, 26, 29, 27, 57, 30, 58, 59, 60, 61, 62, 31, 28, 63, 28, 64, 32, 65, 66, 67, 68, 69, 70, 33, 71, 72, 73, 74, 34, 75, 76 }, 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, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 12, above 5, top 17, bottom 13, below 47, parity counterclockwise, type tetrahedral }, tetrahedral { center 14, above 15, top 16, bottom 18, below 48, parity clockwise, 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, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76 }, conformers { { x { { -8171, 10, -4 }, { -3583, 10, -4 }, { 38391, 10, -4 }, { -15143, 10, -4 }, { 4047, 10, -4 }, { -25791, 10, -4 }, { -38949, 10, -4 }, { -27417, 10, -4 }, { -45018, 10, -4 }, { -33504, 10, -4 }, { -4664, 10, -3 }, { 2917, 10, -4 }, { -7161, 10, -4 }, { -15406, 10, -4 }, { -4564, 10, -4 }, { -27797, 10, -4 }, { 16274, 10, -4 }, { -10152, 10, -4 }, { 14904, 10, -4 }, { -36881, 10, -4 }, { 24671, 10, -4 }, { 20173, 10, -4 }, { -48606, 10, -4 }, { -5526, 10, -4 }, { 2757, 10, -3 }, { 36965, 10, -4 }, { 32465, 10, -4 }, { 40861, 10, -4 }, { 20712, 10, -4 }, { -57468, 10, -4 }, { 30774, 10, -4 }, { 54, 10, -1 }, { 44439, 10, -4 }, { 48614, 10, -4 }, { -2293, 10, -3 }, { -46147, 10, -4 }, { -37452, 10, -4 }, { -17731, 10, -4 }, { -33927, 10, -4 }, { -54775, 10, -4 }, { -38657, 10, -4 }, { -26443, 10, -4 }, { -35256, 10, -4 }, { -50362, 10, -4 }, { -54192, 10, -4 }, { -13832, 10, -4 }, { -1129, 10, -4 }, { -18956, 10, -4 }, { -24848, 10, -4 }, { -33916, 10, -4 }, { -18131, 10, -4 }, { -1966, 10, -4 }, { 11893, 10, -4 }, { 16198, 10, -4 }, { -31069, 10, -4 }, { -40724, 10, -4 }, { 14063, 10, -4 }, { -5461, 10, -3 }, { -4484, 10, -3 }, { -13603, 10, -4 }, { -2061, 10, -4 }, { 2833, 10, -4 }, { 43544, 10, -4 }, { 35385, 10, -4 }, { 12054, 10, -4 }, { 18751, 10, -4 }, { 28764, 10, -4 }, { -61636, 10, -4 }, { -65791, 10, -4 }, { -51826, 10, -4 }, { 24136, 10, -4 }, { 52998, 10, -4 }, { 61557, 10, -4 }, { 57756, 10, -4 }, { 50488, 10, -4 }, { 58031, 10, -4 } }, y { { -8499, 10, -4 }, { 32329, 10, -4 }, { 8947, 10, -4 }, { -19166, 10, -4 }, { 10501, 10, -4 }, { -27009, 10, -4 }, { -19156, 10, -4 }, { -40394, 10, -4 }, { -17572, 10, -4 }, { -38774, 10, -4 }, { -31031, 10, -4 }, { -3166, 10, -4 }, { -10498, 10, -4 }, { 1739, 10, -3 }, { 20757, 10, -4 }, { 26363, 10, -4 }, { -1022, 10, -3 }, { 18533, 10, -4 }, { 1261, 10, -3 }, { 22107, 10, -4 }, { -9201, 10, -4 }, { -1783, 10, -3 }, { 31799, 10, -4 }, { 32658, 10, -4 }, { 16996, 10, -4 }, { -15792, 10, -4 }, { -24423, 10, -4 }, { -23403, 10, -4 }, { -1112, 10, -4 }, { 27872, 10, -4 }, { 27821, 10, -4 }, { -30458, 10, -4 }, { 26326, 10, -4 }, { 14695, 10, -4 }, { -29099, 10, -4 }, { -2446, 10, -3 }, { -9287, 10, -4 }, { -4547, 10, -3 }, { -46923, 10, -4 }, { -12643, 10, -4 }, { -11029, 10, -4 }, { -33634, 10, -4 }, { -4867, 10, -3 }, { -29467, 10, -4 }, { -36988, 10, -4 }, { -19717, 10, -4 }, { -316, 10, -3 }, { 7161, 10, -4 }, { 36829, 10, -4 }, { 26175, 10, -4 }, { 1567, 10, -3 }, { 11649, 10, -4 }, { 21005, 10, -4 }, { 4331, 10, -4 }, { 21707, 10, -4 }, { 12034, 10, -4 }, { -18949, 10, -4 }, { 31981, 10, -4 }, { 41965, 10, -4 }, { 39968, 10, -4 }, { 32977, 10, -4 }, { 35811, 10, -4 }, { -15043, 10, -4 }, { -3033, 10, -3 }, { -5582, 10, -4 }, { 9263, 10, -4 }, { -802, 10, -4 }, { 1785, 10, -3 }, { 34909, 10, -4 }, { 27941, 10, -4 }, { 35813, 10, -4 }, { -40218, 10, -4 }, { -24611, 10, -4 }, { -31983, 10, -4 }, { 32898, 10, -4 }, { 9417, 10, -4 } }, z { { 21215, 10, -4 }, { 5527, 10, -4 }, { 9806, 10, -4 }, { 1794, 10, -4 }, { 5334, 10, -4 }, { 7645, 10, -4 }, { 7837, 10, -4 }, { 364, 10, -4 }, { -6104, 10, -4 }, { -13565, 10, -4 }, { -13103, 10, -4 }, { 354, 10, -4 }, { 9126, 10, -4 }, { -9077, 10, -4 }, { 1291, 10, -4 }, { -6901, 10, -4 }, { 39, 10, -4 }, { -23543, 10, -4 }, { 1489, 10, -3 }, { 4706, 10, -4 }, { -11053, 10, -4 }, { 1106, 10, -3 }, { 6363, 10, -4 }, { -26937, 10, -4 }, { 8125, 10, -4 }, { -11122, 10, -4 }, { 1099, 10, -3 }, { -102, 10, -4 }, { -22966, 10, -4 }, { 18078, 10, -4 }, { 265, 10, -4 }, { -177, 10, -4 }, { -3102, 10, -4 }, { 2943, 10, -4 }, { 18028, 10, -4 }, { 14204, 10, -4 }, { 12352, 10, -4 }, { -474, 10, -4 }, { 6316, 10, -4 }, { -531, 10, -3 }, { -12188, 10, -4 }, { -20192, 10, -4 }, { -17941, 10, -4 }, { -2329, 10, -3 }, { -7828, 10, -4 }, { -8259, 10, -4 }, { -9758, 10, -4 }, { -7644, 10, -4 }, { -5462, 10, -4 }, { -16021, 10, -4 }, { -30505, 10, -4 }, { -25359, 10, -4 }, { 21307, 10, -4 }, { 21874, 10, -4 }, { 13992, 10, -4 }, { 2808, 10, -4 }, { 1995, 10, -3 }, { -2806, 10, -4 }, { 7985, 10, -4 }, { -25984, 10, -4 }, { -37323, 10, -4 }, { -20628, 10, -4 }, { -19748, 10, -4 }, { 19633, 10, -4 }, { -27939, 10, -4 }, { -2019, 10, -3 }, { -30399, 10, -4 }, { 16648, 10, -4 }, { 19064, 10, -4 }, { 27459, 10, -4 }, { -2698, 10, -4 }, { -5027, 10, -4 }, { -5533, 10, -4 }, { 9998, 10, -4 }, { -9178, 10, -4 }, { 3303, 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 "03158A9200000001" }, { 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 { 664583, 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 { 50747, 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 { "1100329 8 18267303131874808888", "11513181 2 18200881771964639335", "11578080 2 18338812164516839088", "13140716 1 18336832991862235339", "13149001 5 18194672684205891316", "13911987 19 17539979789578997798", "140371 6 17972042710535420283", "14790565 3 18124602981442927641", "16112460 7 18343308042251824217", "19319366 153 17606129376733699147", "20028762 73 17984981497520913633", "20642791 13 18338795744656191937", "20691752 17 17821446846058879088", "20764821 26 18409161086940033338", "23559900 14 18341046299414664674", "3178227 256 18050017592887060569", "3380486 145 18337969959610189009", "460360 51 18335712649643093249", "469060 322 16877663474689922269", "59755656 215 18338517573115902502", "70251023 43 18408886231020473450" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 67213, 10, -2 }, { 1064, 10, -2 }, { 578, 10, -2 }, { 187, 10, -2 }, { 162, 10, -2 }, { 124, 10, -2 }, { -85, 10, -2 }, { 141, 10, -2 }, { 155, 10, -2 }, { 462, 10, -2 }, { -77, 10, -2 }, { 71, 10, -2 }, { -77, 10, -2 }, { -149, 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 { 1392248, 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 { 3823, 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, 12, 37, 22, 30, 38, 10, 16, 14, 6, 3, 35, 29, 45, 25, 33, 36, 44, 32, 23, 42, 27, 18, 11, 7, 13, 20, 8, 43, 5, 41, 15, 40, 17, 9, 24, 34, 28, 2, 21, 4, 26, 19, 39, 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 { "30", "1 -0.57", "12 0.5", "13 0.57", "14 0.06", "15 0.57", "17 -0.14", "19 0.48", "2 -0.57", "21 -0.14", "22 -0.15", "25 -0.04", "26 -0.15", "27 -0.15", "28 -0.14", "29 0.14", "3 -0.28", "31 -0.15", "32 0.14", "33 -0.15", "34 -0.01", "4 -0.73", "46 0.37", "5 -0.66", "57 0.15", "6 0.3", "63 0.15", "64 0.15", "71 0.15", "75 0.15", "76 0.15" } }, { 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 { 142, 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 { "10", "1 1 acceptor", "1 2 acceptor", "1 24 hydrophobe", "1 3 acceptor", "1 30 hydrophobe", "1 4 donor", "5 14 16 18 20 23 hydrophobe", "5 3 25 31 33 34 rings", "6 17 21 22 26 27 28 rings", "6 6 7 8 9 10 11 rings" } } }, count { heavy-atom 34, atom-chiral 2, atom-chiral-def 2, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }