PC-Compounds ::= { { id { id cid 71181249 }, 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 }, element { n, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 3, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 9, 9, 10, 11, 11, 13, 14, 14, 15, 15, 16, 16, 17, 18, 18, 18, 19, 20, 20, 20, 21, 21, 22, 22, 22, 23, 23, 24, 25, 25, 26 }, aid2 { 10, 19, 12, 19, 12, 22, 36, 24, 26, 6, 8, 11, 9, 14, 8, 10, 12, 27, 15, 18, 13, 13, 28, 29, 17, 30, 16, 31, 17, 20, 32, 33, 34, 35, 21, 37, 38, 39, 23, 24, 40, 41, 42, 25, 43, 44, 26, 45, 46 }, order { single, double, double, single, single, single, single, single, double, single, double, single, double, single, single, double, single, single, single, single, single, double, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, 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 }, conformers { { x { { 20842, 10, -4 }, { 24443, 10, -4 }, { 624, 10, -3 }, { 61688, 10, -4 }, { -20441, 10, -4 }, { -3478, 10, -3 }, { 2007, 10, -4 }, { -1192, 10, -3 }, { -42123, 10, -4 }, { 7538, 10, -4 }, { -15084, 10, -4 }, { 11074, 10, -4 }, { -1223, 10, -4 }, { -41259, 10, -4 }, { -55944, 10, -4 }, { -62423, 10, -4 }, { -5508, 10, -3 }, { -35525, 10, -4 }, { 28571, 10, -4 }, { -772, 10, -2 }, { 42805, 10, -4 }, { 133, 10, -2 }, { 51343, 10, -4 }, { 48426, 10, -4 }, { 65048, 10, -4 }, { 69676, 10, -4 }, { -16278, 10, -4 }, { -21531, 10, -4 }, { 2718, 10, -4 }, { -35699, 10, -4 }, { -61723, 10, -4 }, { -60007, 10, -4 }, { -28207, 10, -4 }, { -30574, 10, -4 }, { -42769, 10, -4 }, { -1743, 10, -4 }, { -81421, 10, -4 }, { -8214, 10, -3 }, { -79603, 10, -4 }, { 1522, 10, -3 }, { 2284, 10, -3 }, { 736, 10, -3 }, { 47602, 10, -4 }, { 4243, 10, -3 }, { 71893, 10, -4 }, { 80278, 10, -4 } }, y { { -11107, 10, -4 }, { 12509, 10, -4 }, { 27234, 10, -4 }, { -16777, 10, -4 }, { -55, 10, -2 }, { -3664, 10, -4 }, { 356, 10, -3 }, { 5414, 10, -4 }, { -115, 10, -3 }, { -922, 10, -3 }, { -18203, 10, -4 }, { 14043, 10, -4 }, { -19964, 10, -4 }, { -4447, 10, -4 }, { 584, 10, -4 }, { -195, 10, -4 }, { -2711, 10, -4 }, { -244, 10, -4 }, { -142, 10, -4 }, { 1658, 10, -4 }, { -2244, 10, -4 }, { 38743, 10, -4 }, { 7625, 10, -4 }, { -14161, 10, -4 }, { 5306, 10, -4 }, { -6948, 10, -4 }, { 15288, 10, -4 }, { -26895, 10, -4 }, { -30009, 10, -4 }, { -6396, 10, -4 }, { 2565, 10, -4 }, { -3324, 10, -4 }, { 7898, 10, -4 }, { -9675, 10, -4 }, { 18, 10, -2 }, { 28526, 10, -4 }, { -3696, 10, -4 }, { -2249, 10, -4 }, { 1229, 10, -3 }, { 38156, 10, -4 }, { 39923, 10, -4 }, { 47749, 10, -4 }, { 17176, 10, -4 }, { -22306, 10, -4 }, { 12844, 10, -4 }, { -9253, 10, -4 } }, z { { -767, 10, -4 }, { 2392, 10, -4 }, { 4668, 10, -4 }, { 4189, 10, -4 }, { 639, 10, -4 }, { 1135, 10, -4 }, { 1524, 10, -4 }, { 1992, 10, -4 }, { -10456, 10, -4 }, { -303, 10, -4 }, { -1174, 10, -4 }, { 2809, 10, -4 }, { -1629, 10, -4 }, { 13463, 10, -4 }, { -9717, 10, -4 }, { 2611, 10, -4 }, { 14202, 10, -4 }, { -23843, 10, -4 }, { 605, 10, -4 }, { 3404, 10, -4 }, { 104, 10, -4 }, { 63, 10, -4 }, { -4696, 10, -4 }, { 439, 10, -3 }, { -506, 10, -3 }, { -543, 10, -4 }, { 332, 10, -3 }, { -2258, 10, -4 }, { -3059, 10, -4 }, { 22605, 10, -4 }, { -18715, 10, -4 }, { 23869, 10, -4 }, { -24023, 10, -4 }, { -26377, 10, -4 }, { -31806, 10, -4 }, { 10773, 10, -4 }, { 11977, 10, -4 }, { -5557, 10, -4 }, { 4398, 10, -4 }, { -107, 10, -2 }, { 5301, 10, -4 }, { 1902, 10, -4 }, { -8297, 10, -4 }, { 8351, 10, -4 }, { -878, 10, -3 }, { -622, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "043E23C100000002" }, { 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 { 984533, 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 { 40769, 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 { "10 15 17385442159316966190", "10050765 1 18052537961158105035", "102385 1 17762617691548288698", "10673678 19 16807316793944030908", "10906281 52 18200049407566177654", "11315181 36 16056880252015672475", "11421498 54 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"21236236 1 18339924809875213193", "21267235 1 18410017598805142778", "21285901 2 18059585629150154534", "21641784 216 18115887234315910732", "21792934 111 18339913853925117176", "21792961 116 18041274370848682670", "22311459 1 18413109454686193459", "22956985 138 10301886807268876828", "2297311 6 16588024607000038119", "23402539 116 18059852857113766726", "23522609 53 18198369370705226209", "23536379 177 16370441138166353098", "23559900 14 18199178658554700448", "23569914 2 16085828309562314461", "23569943 247 17487074262063414614", "23576562 1 18263920111206773125", "24771293 8 17986937726439331832", "24771750 20 17901964259193087220", "249057 3 18060415842239407375", "3004659 81 18114179723270533450", "3178227 256 18336559278165884811", "335352 9 18412546534897653359", "3411729 13 17202186612493481848", "34797466 226 16371015104721600862", "350125 39 18410576176033853649", "4017518 198 16845300449517690238", "4073 2 17531536485023199570", "4340502 62 16732983124526115506", "5104073 3 18199466734769694322", "5265222 85 16733846292508988730", "59755656 520 18410289233859271911" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 51514, 10, -2 }, { 1798, 10, -2 }, { 218, 10, -2 }, { 112, 10, -2 }, { 49, 10, -2 }, { 223, 10, -2 }, { -41, 10, -2 }, { -311, 10, -2 }, { 43, 10, -2 }, { 234, 10, -2 }, { 21, 10, -2 }, { -179, 10, -2 }, { -3, 10, -2 }, { -14, 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 { 1148404, 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 { 2701, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 2, 13, 18, 15, 14, 10, 3, 17, 16, 7, 9, 11, 12, 6, 8, 1, 5, 4 } } } } }, 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 -0.62", "10 0.31", "11 -0.15", "12 0.41", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.14", "17 -0.15", "18 0.14", "19 0.62", "2 -0.62", "20 0.14", "22 0.37", "23 -0.15", "24 0.16", "25 -0.15", "26 0.16", "27 0.15", "28 0.15", "29 0.15", "3 -0.87", "30 0.15", "31 0.15", "32 0.15", "36 0.4", "4 -0.62", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "8 -0.15", "9 -0.14" } }, { 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 { 3, 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 { "8", "1 3 donor", "1 4 acceptor", "3 1 2 19 cation", "3 2 3 12 cation", "6 1 2 7 10 12 19 rings", "6 4 21 23 24 25 26 rings", "6 5 7 8 10 11 13 rings", "6 6 9 14 15 16 17 rings" } } }, count { heavy-atom 26, 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 3 } } }