PC-Compounds ::= { { id { id cid 60186812 }, 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 }, element { o, o, o, 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, 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, 2, 3, 3, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 15, 15, 16, 16, 17, 18, 19, 19, 19, 20, 20, 21, 22, 22, 23, 23, 23, 24, 24, 24, 25, 25, 25, 26, 26, 27, 27, 28, 28, 29, 29, 30, 30, 30, 32, 32, 32 }, aid2 { 17, 20, 60, 28, 29, 21, 31, 32, 10, 11, 17, 13, 15, 21, 14, 18, 23, 10, 11, 12, 13, 33, 34, 35, 36, 14, 16, 37, 38, 15, 20, 39, 18, 22, 19, 26, 24, 25, 40, 41, 42, 30, 27, 43, 44, 45, 46, 28, 47, 48, 29, 49, 50, 31, 51, 31, 52, 53, 54, 55, 56, 57, 58, 59, 61, 62, 63 }, order { 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, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 15, above 7, top 20, bottom 14, below 39, parity counterclockwise, 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 }, conformers { { x { { 36288, 10, -4 }, { -29951, 10, -4 }, { 68155, 10, -4 }, { -4874, 10, -4 }, { -24665, 10, -4 }, { 19815, 10, -4 }, { -15821, 10, -4 }, { -32606, 10, -4 }, { 647, 10, -4 }, { 9667, 10, -4 }, { 12835, 10, -4 }, { -11306, 10, -4 }, { -4146, 10, -4 }, { -24042, 10, -4 }, { -28144, 10, -4 }, { -11881, 10, -4 }, { 31876, 10, -4 }, { -25475, 10, -4 }, { 39577, 10, -4 }, { -35999, 10, -4 }, { -14894, 10, -4 }, { -2511, 10, -4 }, { -46979, 10, -4 }, { 47733, 10, -4 }, { 48425, 10, -4 }, { -30074, 10, -4 }, { -6989, 10, -4 }, { 60443, 10, -4 }, { 61185, 10, -4 }, { -27016, 10, -4 }, { -20569, 10, -4 }, { -38703, 10, -4 }, { 12842, 10, -4 }, { 6355, 10, -4 }, { 11465, 10, -4 }, { 17549, 10, -4 }, { 3888, 10, -4 }, { -7116, 10, -4 }, { -34422, 10, -4 }, { 3247, 10, -3 }, { -36126, 10, -4 }, { -46343, 10, -4 }, { 8146, 10, -4 }, { -51519, 10, -4 }, { -49736, 10, -4 }, { -50423, 10, -4 }, { 50649, 10, -4 }, { 4177, 10, -3 }, { 43016, 10, -4 }, { 51298, 10, -4 }, { -40732, 10, -4 }, { 299, 10, -4 }, { 66613, 10, -4 }, { 58537, 10, -4 }, { 59051, 10, -4 }, { 67853, 10, -4 }, { -28746, 10, -4 }, { -35816, 10, -4 }, { -25277, 10, -4 }, { -35099, 10, -4 }, { -40161, 10, -4 }, { -43998, 10, -4 }, { -42856, 10, -4 } }, y { { -192, 10, -4 }, { 18664, 10, -4 }, { -486, 10, -3 }, { 48219, 10, -4 }, { -5191, 10, -3 }, { 5355, 10, -4 }, { 29522, 10, -4 }, { -3728, 10, -4 }, { 11714, 10, -4 }, { 11863, 10, -4 }, { 6743, 10, -4 }, { 1782, 10, -4 }, { 25551, 10, -4 }, { 6864, 10, -4 }, { 21209, 10, -4 }, { -12336, 10, -4 }, { -4, 10, -3 }, { -15544, 10, -4 }, { -5983, 10, -4 }, { 24983, 10, -4 }, { 41045, 10, -4 }, { -22874, 10, -4 }, { -2833, 10, -4 }, { -17974, 10, -4 }, { 4529, 10, -4 }, { -28721, 10, -4 }, { -36091, 10, -4 }, { -13706, 10, -4 }, { 7264, 10, -4 }, { 4463, 10, -3 }, { -38952, 10, -4 }, { -54192, 10, -4 }, { 21712, 10, -4 }, { 5801, 10, -4 }, { -2553, 10, -4 }, { 14144, 10, -4 }, { 32948, 10, -4 }, { 25358, 10, -4 }, { 23095, 10, -4 }, { -9812, 10, -4 }, { 35814, 10, -4 }, { 21469, 10, -4 }, { -20954, 10, -4 }, { -3985, 10, -4 }, { 6765, 10, -4 }, { -10712, 10, -4 }, { -23829, 10, -4 }, { -2456, 10, -3 }, { 13915, 10, -4 }, { 689, 10, -4 }, { -30422, 10, -4 }, { -4416, 10, -3 }, { -22547, 10, -4 }, { -905, 10, -3 }, { 12493, 10, -4 }, { 13674, 10, -4 }, { 37017, 10, -4 }, { 45749, 10, -4 }, { 54192, 10, -4 }, { 2114, 10, -3 }, { -65018, 10, -4 }, { -50904, 10, -4 }, { -49778, 10, -4 } }, z { { 16851, 10, -4 }, { -24243, 10, -4 }, { -2075, 10, -4 }, { 9212, 10, -4 }, { 2789, 10, -4 }, { 1848, 10, -4 }, { 695, 10, -4 }, { 494, 10, -4 }, { -2684, 10, -4 }, { 9905, 10, -4 }, { -1078, 10, -3 }, { -1545, 10, -4 }, { -7454, 10, -4 }, { -654, 10, -4 }, { -576, 10, -4 }, { -595, 10, -4 }, { 5371, 10, -4 }, { 573, 10, -4 }, { -6059, 10, -4 }, { -13127, 10, -4 }, { 858, 10, -3 }, { -456, 10, -4 }, { 2046, 10, -4 }, { -1229, 10, -4 }, { -12753, 10, -4 }, { 1696, 10, -4 }, { 67, 10, -3 }, { 6028, 10, -4 }, { -4857, 10, -4 }, { 16812, 10, -4 }, { 1703, 10, -4 }, { 3814, 10, -4 }, { 13464, 10, -4 }, { 18387, 10, -4 }, { -16349, 10, -4 }, { -1733, 10, -3 }, { -6585, 10, -4 }, { -17986, 10, -4 }, { 8159, 10, -4 }, { -13469, 10, -4 }, { -14726, 10, -4 }, { -12513, 10, -4 }, { -1187, 10, -4 }, { -7825, 10, -4 }, { 6442, 10, -4 }, { 8787, 10, -4 }, { -10047, 10, -4 }, { 5192, 10, -4 }, { -14381, 10, -4 }, { -22627, 10, -4 }, { 2475, 10, -4 }, { 744, 10, -4 }, { 7961, 10, -4 }, { 15742, 10, -4 }, { 4538, 10, -4 }, { -10713, 10, -4 }, { 24464, 10, -4 }, { 10427, 10, -4 }, { 21846, 10, -4 }, { -3211, 10, -3 }, { 4577, 10, -4 }, { -5194, 10, -4 }, { 12938, 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 "039660BC00000001" }, { 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 { 900425, 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 { 61084, 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 { "10411042 1 18122065574377177303", "10483366 6 18336812174947672895", "1100329 8 18339367495609331251", "11049842 53 17833022393329065526", "11135609 149 17548112885970638551", "11135609 187 18047461237016703853", "11513181 2 17984694520117215118", "11552529 35 18408884044949801382", "12107183 9 18052841401199669483", "12293681 25 17835491063115814975", "12788726 201 18333731342527491170", "13140716 1 18268149931927188531", "13631057 29 18264776643950470054", "138480 1 16464739335172222163", "13911987 19 18263349301627158773", "13955234 65 17115518891838105131", "14251757 5 18410013243175281882", "14363568 33 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doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 61426, 10, -2 }, { 1103, 10, -2 }, { 677, 10, -2 }, { 12, 10, -1 }, { 2249, 10, -2 }, { 291, 10, -2 }, { 2, 10, -1 }, { 407, 10, -2 }, { 68, 10, -2 }, { -1143, 10, -2 }, { -213, 10, -2 }, { -18, 10, -2 }, { -111, 10, -2 }, { 6, 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 { 1333874, 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 { 3359, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 3, 4, 7, 10, 6, 2, 9, 5, 13, 11, 14, 16, 12, 8, 15 } } } } }, 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 { "33", "1 -0.57", "10 0.22", "11 0.22", "12 -0.16", "13 0.3", "14 -0.33", "15 0.48", "17 0.57", "18 -0.15", "19 0.06", "2 -0.68", "20 0.28", "21 0.57", "22 -0.15", "23 0.26", "26 -0.15", "27 -0.15", "28 0.28", "29 0.28", "3 -0.56", "30 0.06", "31 0.08", "32 0.28", "4 -0.57", "43 0.15", "5 -0.36", "51 0.15", "52 0.15", "6 -0.51", "60 0.4", "7 -0.66", "8 0.05", "9 0.16" } }, { 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 { 74, 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 { "12", "1 1 acceptor", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 8 cation", "4 6 9 10 11 rings", "5 8 12 14 16 18 rings", "6 16 18 22 26 27 31 rings", "6 3 19 24 25 28 29 rings", "6 7 9 12 13 14 15 rings" } } }, count { heavy-atom 32, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }