PC-Compounds ::= { { id { id cid 59995534 }, 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 }, element { o, o, o, o, o, 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, 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, 1, 2, 2, 3, 3, 4, 5, 6, 6, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 15, 16, 16, 17, 17, 17, 19, 20, 21, 21, 22, 24, 24, 25, 26, 26, 26, 27, 27, 27, 28, 28, 29, 29, 30, 31, 31, 32, 32, 33, 34, 34, 35, 35, 36, 36, 37, 37, 38 }, aid2 { 12, 45, 14, 46, 16, 47, 18, 19, 22, 58, 23, 30, 61, 13, 26, 27, 23, 56, 57, 12, 13, 14, 39, 18, 19, 16, 40, 15, 41, 20, 21, 42, 17, 43, 18, 23, 44, 20, 22, 24, 28, 25, 25, 29, 30, 48, 49, 50, 51, 52, 53, 31, 54, 32, 55, 33, 34, 35, 33, 59, 60, 36, 62, 37, 63, 38, 64, 38, 65, 66 }, order { single, single, single, single, single, single, double, double, single, single, 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, double, single, double, single, double, single, single, single, single, single, single, single, single, single, single, double, single, double, double, single, single, single, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 11, above 12, top 14, bottom 13, below 39, parity counterclockwise, type tetrahedral }, tetrahedral { center 12, above 1, top 18, bottom 11, below 19, parity counterclockwise, type tetrahedral }, tetrahedral { center 13, above 9, top 11, bottom 16, below 40, parity clockwise, type tetrahedral }, tetrahedral { center 14, above 2, top 15, bottom 11, below 41, parity counterclockwise, type tetrahedral }, tetrahedral { center 15, above 14, top 20, bottom 21, below 42, parity clockwise, type tetrahedral }, tetrahedral { center 16, above 3, top 13, bottom 17, below 43, parity any, type tetrahedral }, tetrahedral { center 17, above 16, top 18, bottom 23, below 44, parity any, type tetrahedral }, planar { left 21, ltop 15, lbottom 24, right 28, rtop 54, rbottom 31, parity opposite, type planar } }, 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 }, conformers { { x { { -19723, 10, -4 }, { 436, 10, -4 }, { -40632, 10, -4 }, { -45006, 10, -4 }, { -19359, 10, -4 }, { -4491, 10, -4 }, { -64553, 10, -4 }, { 11002, 10, -4 }, { 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-4 }, { 15099, 10, -4 }, { 45213, 10, -4 }, { 46253, 10, -4 }, { 69486, 10, -4 }, { 70382, 10, -4 }, { 82128, 10, -4 } }, y { { -23144, 10, -4 }, { -29877, 10, -4 }, { 12069, 10, -4 }, { -16041, 10, -4 }, { 531, 10, -3 }, { 25992, 10, -4 }, { -3209, 10, -4 }, { 42291, 10, -4 }, { -4694, 10, -4 }, { 9736, 10, -4 }, { -13615, 10, -4 }, { -1158, 10, -3 }, { -1998, 10, -4 }, { -15758, 10, -4 }, { -924, 10, -3 }, { 127, 10, -4 }, { 1825, 10, -4 }, { -9414, 10, -4 }, { -441, 10, -4 }, { 279, 10, -3 }, { -6342, 10, -4 }, { 15443, 10, -4 }, { 2465, 10, -4 }, { 7655, 10, -4 }, { 18292, 10, -4 }, { -14012, 10, -4 }, { 7782, 10, -4 }, { -16028, 10, -4 }, { 10565, 10, -4 }, { 31427, 10, -4 }, { -14316, 10, -4 }, { 23667, 10, -4 }, { 34089, 10, -4 }, { -21837, 10, -4 }, { -5168, 10, -4 }, { -20209, 10, -4 }, { -3541, 10, -4 }, { -11061, 10, -4 }, { -22935, 10, -4 }, { 7193, 10, -4 }, { -1242, 10, -3 }, { -16402, 10, -4 }, { -8185, 10, -4 }, { 11294, 10, -4 }, { -21671, 10, -4 }, { -3392, 10, -3 }, { 12853, 10, -4 }, { -9581, 10, -4 }, { -23, 10, -1 }, { -17754, 10, -4 }, { 15668, 10, -4 }, { 11675, 10, -4 }, { 5969, 10, -4 }, { -26117, 10, -4 }, { 3046, 10, -4 }, { 14217, 10, -4 }, { 10829, 10, -4 }, { 2267, 10, -3 }, { 25663, 10, -4 }, { 44229, 10, -4 }, { 50371, 10, -4 }, { -28998, 10, -4 }, { 617, 10, -4 }, { -26063, 10, -4 }, { 3541, 10, -4 }, { -9801, 10, -4 } }, z { { -18476, 10, -4 }, { 3947, 10, -4 }, { 1968, 10, -3 }, { -17994, 10, -4 }, { -2773, 10, -3 }, { -16269, 10, -4 }, { 649, 10, -3 }, { -3052, 10, -4 }, { 27051, 10, -4 }, { -12467, 10, -4 }, { 3925, 10, -4 }, { -10655, 10, -4 }, { 13068, 10, -4 }, { 4606, 10, -4 }, { -7014, 10, -4 }, { 12345, 10, -4 }, { -2005, 10, -4 }, { -10785, 10, -4 }, { -17834, 10, -4 }, { -12177, 10, -4 }, { -3451, 10, -4 }, { -1121, 10, -3 }, { -2033, 10, -4 }, { 173, 10, -4 }, { -3755, 10, -4 }, { 33065, 10, -4 }, { 34609, 10, -4 }, { -4623, 10, -4 }, { 7751, 10, -4 }, { 14, 10, -4 }, { -2579, 10, -4 }, { 11253, 10, -4 }, { 7375, 10, -4 }, { 7132, 10, -4 }, { -10349, 10, -4 }, { 9076, 10, -4 }, { -8406, 10, -4 }, { 1306, 10, -4 }, { 7347, 10, -4 }, { 9781, 10, -4 }, { 14235, 10, -4 }, { -15383, 10, -4 }, { 16648, 10, -4 }, { -609, 10, -3 }, { -2744, 10, -3 }, { 11829, 10, -4 }, { 20292, 10, -4 }, { 3612, 10, -3 }, { 27088, 10, -4 }, { 42368, 10, -4 }, { 29276, 10, -4 }, { 37962, 10, -4 }, { 4377, 10, -3 }, { -7371, 10, -4 }, { 12765, 10, -4 }, { -19454, 10, -4 }, { -13552, 10, -4 }, { -20776, 10, -4 }, { 17386, 10, -4 }, { 10331, 10, -4 }, { 479, 10, -4 }, { 1327, 10, -3 }, { -1817, 10, -3 }, { 16639, 10, -4 }, { -14494, 10, -4 }, { 2811, 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 "0393758E00000003" }, { 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 { 1440573, 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 { 96569, 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 { "11991303 11 11815595516252398588", "12107183 9 18272932696128982213", "12107698 1 18341330011626432609", "12156800 1 17904171777419229737", "12166972 35 18130786789002136257", "12236239 1 17775281702914574487", "12422481 6 17702676441139544204", "12467345 10 17847061081956234799", "12633257 1 18343306964004055270", "12788726 201 18044082476406877504", "13402501 40 18040998414620208270", "13726171 33 14346069772605177239", "13782708 43 17677065640752269883", "13811026 1 18260260880991391837", "14068700 675 18131347492803894792", "14739800 52 16700882985748448680", "14856354 85 11025814084531249849", "15131766 46 15767772526463527362", 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name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 3, 6, 11, 5, 7, 1, 9, 10, 4, 8, 2, 12 } } } } }, 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 { "53", "1 -0.68", "10 -0.8", "12 0.4", "13 0.27", "14 0.28", "15 0.28", "16 0.28", "17 0.12", "18 0.45", "19 0.49", "2 -0.68", "20 -0.12", "21 -0.17", "22 0.05", "23 0.57", "24 0.03", "25 0.03", "26 0.27", "27 0.27", "28 -0.18", "29 -0.15", "3 -0.68", "30 0.08", "31 0.03", "32 -0.15", "33 -0.15", "34 -0.15", "35 -0.15", "36 -0.15", "37 -0.15", "38 -0.15", "4 -0.57", "45 0.4", "46 0.4", "47 0.4", "5 -0.57", "54 0.15", "55 0.15", "56 0.37", "57 0.37", "58 0.45", "59 0.15", "6 -0.53", "60 0.15", "61 0.45", "62 0.15", "63 0.15", "64 0.15", "65 0.15", "66 0.15", "7 -0.57", "8 -0.53", "9 -0.81" } }, { 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 { 38, 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 { "19", "1 1 acceptor", "1 1 donor", "1 10 donor", "1 17 anion", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 5 acceptor", "1 6 donor", "1 7 acceptor", "1 8 donor", "1 9 cation", "6 11 12 13 16 17 18 rings", "6 11 12 14 15 19 20 rings", "6 15 20 21 22 24 25 rings", "6 24 25 29 30 32 33 rings", "6 31 34 35 36 37 38 rings" } } }, count { heavy-atom 38, atom-chiral 7, atom-chiral-def 5, atom-chiral-undef 2, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 70 } } }