PC-Compounds ::= { { id { id cid 60157552 }, 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 }, element { n, n, n, n, 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 } }, bonds { aid1 { 1, 1, 1, 2, 2, 2, 3, 3, 4, 5, 5, 7, 7, 7, 8, 8, 8, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26 }, aid2 { 4, 7, 9, 8, 14, 39, 10, 16, 6, 6, 9, 11, 12, 13, 9, 10, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 15, 17, 16, 19, 18, 20, 40, 22, 23, 21, 41, 21, 42, 43, 24, 44, 25, 45, 26, 46, 26, 47, 48 }, order { single, single, single, single, single, single, single, double, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, double, single, single, single, double, single, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 8, above 2, top 9, bottom 10, below 27, 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 }, conformers { { x { { -37391, 10, -4 }, { -7977, 10, -4 }, { 7139, 10, -4 }, { -49447, 10, -4 }, { -33509, 10, -4 }, { -47012, 10, -4 }, { -36032, 10, -4 }, { -12905, 10, -4 }, { -27747, 10, -4 }, { -5212, 10, -4 }, { -2739, 10, -3 }, { -29238, 10, -4 }, { -49475, 10, -4 }, { 4708, 10, -4 }, { 16141, 10, -4 }, { 16456, 10, -4 }, { 6071, 10, -4 }, { 28402, 10, -4 }, { 28203, 10, -4 }, { 18104, 10, -4 }, { 29172, 10, -4 }, { 31885, 10, -4 }, { 36074, 10, -4 }, { 4304, 10, -3 }, { 47228, 10, -4 }, { 50711, 10, -4 }, { -10774, 10, -4 }, { -10988, 10, -4 }, { -3389, 10, -4 }, { -31497, 10, -4 }, { -16886, 10, -4 }, { -27445, 10, -4 }, { -34637, 10, -4 }, { -29448, 10, -4 }, { -18789, 10, -4 }, { -54783, 10, -4 }, { -48005, 10, -4 }, { -5608, 10, -3 }, { -14585, 10, -4 }, { -2532, 10, -4 }, { 37059, 10, -4 }, { 18733, 10, -4 }, { 38552, 10, -4 }, { 25966, 10, -4 }, { 3349, 10, -3 }, { 45745, 10, -4 }, { 53207, 10, -4 }, { 59396, 10, -4 } }, y { { 449, 10, -3 }, { -13156, 10, -4 }, { 7081, 10, -4 }, { 238, 10, -4 }, { -13196, 10, -4 }, { -10583, 10, -4 }, { 16209, 10, -4 }, { -1827, 10, -4 }, { -3749, 10, -4 }, { -42, 10, -4 }, { 26724, 10, -4 }, { 12412, 10, -4 }, { 22985, 10, -4 }, { -18653, 10, -4 }, { -12708, 10, -4 }, { 1373, 10, -4 }, { -3177, 10, -3 }, { 9776, 10, -4 }, { -19965, 10, -4 }, { -388, 10, -2 }, { -32909, 10, -4 }, { 12353, 10, -4 }, { 15064, 10, -4 }, { 20218, 10, -4 }, { 22929, 10, -4 }, { 25506, 10, -4 }, { 6835, 10, -4 }, { 6224, 10, -4 }, { -9494, 10, -4 }, { 2884, 10, -3 }, { 24257, 10, -4 }, { 36191, 10, -4 }, { 4194, 10, -4 }, { 20921, 10, -4 }, { 9439, 10, -4 }, { 26213, 10, -4 }, { 3185, 10, -3 }, { 16152, 10, -4 }, { -17577, 10, -4 }, { -3677, 10, -3 }, { -1563, 10, -3 }, { -48889, 10, -4 }, { -38336, 10, -4 }, { 8348, 10, -4 }, { 13104, 10, -4 }, { 22235, 10, -4 }, { 2704, 10, -3 }, { 3163, 10, -3 } }, z { { 326, 10, -4 }, { -5145, 10, -4 }, { 12792, 10, -4 }, { 4351, 10, -4 }, { 12259, 10, -4 }, { 11642, 10, -4 }, { -7926, 10, -4 }, { 2539, 10, -4 }, { 519, 10, -3 }, { 15657, 10, -4 }, { -637, 10, -4 }, { -21263, 10, -4 }, { -11423, 10, -4 }, { -4738, 10, -4 }, { 908, 10, -4 }, { 5964, 10, -4 }, { -9813, 10, -4 }, { 2878, 10, -4 }, { 176, 10, -3 }, { -9165, 10, -4 }, { -3272, 10, -4 }, { -10381, 10, -4 }, { 13258, 10, -4 }, { -13261, 10, -4 }, { 10379, 10, -4 }, { -288, 10, -3 }, { -3556, 10, -4 }, { 22565, 10, -4 }, { 20929, 10, -4 }, { 9315, 10, -4 }, { 734, 10, -4 }, { -619, 10, -3 }, { -2613, 10, -3 }, { -28191, 10, -4 }, { -20671, 10, -4 }, { -2388, 10, -4 }, { -17703, 10, -4 }, { -16893, 10, -4 }, { -11469, 10, -4 }, { -14252, 10, -4 }, { 635, 10, -3 }, { -1313, 10, -3 }, { -2595, 10, -4 }, { -18571, 10, -4 }, { 23632, 10, -4 }, { -23584, 10, -4 }, { 18461, 10, -4 }, { -5121, 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 "0395EE7000000001" }, { 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 { 1019556, 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 { 45684, 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 { "10165383 225 18198635503941834057", "10369192 42 18264214771490930620", "105312 117 18339357591066827540", "11405975 8 18189617142515386387", "11578080 2 18264224547025984181", "11595378 159 15285643144643579621", "11796584 16 11815632877434291800", "12403259 118 17968929911492202368", "12422481 6 18115567293875262320", "12730499 353 18341341058213519027", "12788726 201 17256534544272474334", "12969540 114 18130505344132472312", "13383665 225 18115047250761380877", "133893 2 18196958594591904122", "13911987 19 18270406134188464528", "140371 6 17911807872836580730", "14251764 38 18263640675917930089", "14341114 328 17022900198311205764", "14508225 48 17549828785524077398", "14713325 29 18118686766728790322", "14747281 78 18053121540003181165", "14790565 3 18197791104771684185", "15163728 17 18261972807284098588", "15463212 79 18049150366207233408", "15502722 9 18341051826393989702", "15961568 22 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"Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 50518, 10, -2 }, { 1042, 10, -2 }, { 412, 10, -2 }, { 146, 10, -2 }, { 494, 10, -2 }, { 279, 10, -2 }, { -15, 10, -2 }, { -836, 10, -2 }, { -41, 10, -2 }, { -392, 10, -2 }, { -139, 10, -2 }, { 36, 10, -2 }, { -39, 10, -2 }, { 175, 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 { 1097882, 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 { 2719, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 4, 2, 3 } } } } }, 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 { "32", "1 0.31", "10 0.25", "14 0.1", "15 0.09", "16 0.28", "17 -0.15", "18 0.09", "19 -0.15", "2 -0.87", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "3 -0.7", "39 0.4", "4 -0.42", "40 0.15", "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 -0.34", "7 0.26", "8 0.55", "9 0.01" } }, { 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 { 36, 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 2 cation", "1 2 donor", "1 3 acceptor", "3 1 5 9 cation", "4 7 11 12 13 hydrophobe", "5 1 4 5 6 9 rings", "6 14 15 17 19 20 21 rings", "6 18 22 23 24 25 26 rings", "7 2 3 8 10 14 15 16 rings" } } }, count { heavy-atom 26, 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 3 } } }