PC-Compounds ::= { { id { id cid 60183971 }, 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 }, element { o, 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, 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 } }, bonds { aid1 { 1, 1, 2, 3, 4, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 16, 16, 17, 18, 18, 18, 20, 20, 20, 21, 21, 21, 22, 22, 23, 23, 24, 25, 25, 26, 27, 27, 27, 28, 28, 29, 29, 30, 31, 31, 32, 32, 33, 33, 34, 35, 35, 35, 36, 36, 36 }, aid2 { 16, 55, 17, 19, 24, 29, 35, 30, 36, 11, 13, 17, 14, 15, 24, 19, 27, 54, 11, 12, 14, 37, 15, 38, 13, 16, 39, 19, 40, 41, 42, 23, 43, 44, 18, 20, 21, 45, 22, 46, 47, 22, 48, 49, 50, 51, 26, 52, 25, 26, 28, 53, 29, 56, 57, 30, 31, 58, 59, 32, 33, 60, 34, 61, 34, 62, 63, 64, 65, 66, 67, 68, 69 }, order { single, single, double, 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, double, 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, double, single, single, single, single, double, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 10, above 11, top 12, bottom 14, below 37, parity clockwise, type tetrahedral }, tetrahedral { center 11, above 7, top 10, bottom 15, below 38, parity clockwise, type tetrahedral }, tetrahedral { center 12, above 10, top 16, bottom 13, below 39, parity counterclockwise, type tetrahedral }, tetrahedral { center 13, above 7, top 19, bottom 12, below 40, 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, 64, 65, 66, 67, 68, 69 }, conformers { { x { { 50051, 10, -4 }, { 21056, 10, -4 }, { 16676, 10, -4 }, { -2521, 10, -3 }, { 7466, 10, -4 }, { -51577, 10, -4 }, { 22614, 10, -4 }, { -7385, 10, -4 }, { 32624, 10, -4 }, { 1302, 10, -3 }, { 12146, 10, -4 }, { 26891, 10, -4 }, { 30101, 10, -4 }, { 1435, 10, -4 }, { -1659, 10, -4 }, { 37262, 10, -4 }, { 26344, 10, -4 }, { 37486, 10, -4 }, { 2556, 10, -3 }, { 51776, 10, -4 }, { 38446, 10, -4 }, { 53759, 10, -4 }, { -8625, 10, -4 }, { -20133, 10, -4 }, { -27787, 10, -4 }, { 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{ 23049, 10, -4 }, { 3134, 10, -4 }, { -10411, 10, -4 }, { 8725, 10, -4 }, { 2503, 10, -4 }, { 11586, 10, -4 }, { -10308, 10, -4 }, { 444, 10, -3 }, { -21334, 10, -4 }, { -19399, 10, -4 }, { 11162, 10, -4 }, { -2361, 10, -3 }, { -29779, 10, -4 }, { -28043, 10, -4 }, { -2049, 10, -3 }, { 5382, 10, -4 }, { -6028, 10, -4 }, { -1814, 10, -3 }, { 33042, 10, -4 }, { -401, 10, -3 }, { 43092, 10, -4 }, { -5836, 10, -4 }, { -21, 10, -3 }, { -3863, 10, -4 }, { 1763, 10, -4 }, { -64, 10, -4 }, { 454, 10, -2 }, { -11169, 10, -4 }, { 1813, 10, -4 }, { -1893, 10, -3 }, { 19683, 10, -4 }, { 501, 10, -4 }, { 16573, 10, -4 }, { 19258, 10, -4 }, { 9047, 10, -4 }, { -6437, 10, -4 }, { -9364, 10, -4 }, { -15562, 10, -4 }, { -31841, 10, -4 }, { -3988, 10, -3 }, { -2687, 10, -3 }, { -20137, 10, -4 }, { -37119, 10, -4 }, { -30526, 10, -4 }, { -26662, 10, -4 }, { 24921, 10, -4 }, { 5929, 10, -4 }, { 27956, 10, -4 }, { 38063, 10, -4 }, { 50667, 10, -4 }, { 48051, 10, -4 }, { 1267, 10, -4 }, { -5085, 10, -4 }, { 4724, 10, -4 }, { 1477, 10, -4 }, { 39733, 10, -4 }, { 52979, 10, -4 }, { 50177, 10, -4 }, { -14132, 10, -4 }, { -19263, 10, -4 }, { -1735, 10, -4 } }, z { { 2508, 10, -3 }, { -708, 10, -4 }, { -13737, 10, -4 }, { 7044, 10, -4 }, { -104, 10, -2 }, { 1525, 10, -3 }, { 494, 10, -3 }, { 10441, 10, -4 }, { -6714, 10, -4 }, { 22533, 10, -4 }, { 15196, 10, -4 }, { 18987, 10, -4 }, { 5334, 10, -4 }, { 17143, 10, -4 }, { 9327, 10, -4 }, { 29409, 10, -4 }, { -2393, 10, -4 }, { -12831, 10, -4 }, { -6034, 10, -4 }, { -8816, 10, -4 }, { -24205, 10, -4 }, { -23462, 10, -4 }, { 4159, 10, -4 }, { 5996, 10, -4 }, { -269, 10, -4 }, { -878, 10, -4 }, { -16897, 10, -4 }, { -5755, 10, -4 }, { -12574, 10, -4 }, { 2174, 10, -4 }, { -19106, 10, -4 }, { -3248, 10, -4 }, { -24528, 10, -4 }, { -16599, 10, -4 }, { -6375, 10, -4 }, { 22518, 10, -4 }, { 33344, 10, -4 }, { 21865, 10, -4 }, { 18672, 10, -4 }, { 3945, 10, -4 }, { 25209, 10, -4 }, { 997, 10, -3 }, { 39104, 10, -4 }, { 30678, 10, -4 }, { -17281, 10, -4 }, { -5439, 10, -4 }, { -1588, 10, -4 }, { -21601, 10, -4 }, { -33695, 10, -4 }, { -29988, 10, -4 }, { -24932, 10, -4 }, { 3522, 10, -4 }, { -5305, 10, -4 }, { 132, 10, -4 }, { 31849, 10, -4 }, { -26063, 10, -4 }, { -18798, 10, -4 }, { -20393, 10, -4 }, { -3304, 10, -4 }, { -25423, 10, -4 }, { 2264, 10, -4 }, { -34922, 10, -4 }, { -20833, 10, -4 }, { -4972, 10, -4 }, { -14085, 10, -4 }, { 311, 10, -3 }, { 32704, 10, -4 }, { 1841, 10, -3 }, { 23341, 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 "039655A300000003" }, { 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 { 1119699, 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 { 66531, 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 { "11578080 2 18055914291507031768", "12633046 712 18059305374055633459", "14068700 675 17274543097210432798", "14114206 34 17242751800403088028", "15021287 119 18195834910771966441", "15082195 135 18125150783072745063", "17980427 23 17975947055135809192", "20775530 9 18129384795686295638", "21987440 362 16050442383939110105", "22149856 69 18271257109972326091", "23419403 2 17700399301224722832", "23522609 53 16844751809793424851", "23559900 14 18412828005516534663", "23569914 152 16836548079156670285", "25222932 49 16269649035854508327", "340366 18 18342457058031464351", "34797466 226 18187363268681013231", "376196 1 17682683179129720948", "4017518 198 17913788356642698772", "4066623 53 18041278773543778476", "46194498 28 18335426772177276350", "463206 1 17489867128839973807", "5081480 168 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Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 3, 6, 13, 15, 12, 14, 9, 10, 11, 16, 5, 4, 7, 8, 17, 2, 1 } } } } }, 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 { "39", "1 -0.68", "11 0.44", "13 0.36", "14 0.3", "15 -0.03", "16 0.28", "17 0.58", "18 0.05", "19 0.57", "2 -0.57", "23 -0.15", "24 0.62", "25 -0.01", "26 -0.15", "27 0.3", "28 0.03", "29 0.28", "3 -0.57", "30 0.08", "31 -0.15", "32 -0.15", "33 -0.15", "34 -0.15", "35 0.28", "36 0.28", "4 -0.57", "5 -0.56", "52 0.15", "53 0.15", "54 0.37", "55 0.4", "6 -0.36", "60 0.15", "61 0.15", "62 0.15", "63 0.15", "7 -0.66", "8 -0.47", "9 -0.73" } }, { 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 { 116, 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 { "13", "1 1 acceptor", "1 1 donor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 9 donor", "4 18 20 21 22 rings", "5 7 10 11 12 13 rings", "5 8 10 11 14 15 rings", "6 28 30 31 32 33 34 rings", "6 8 15 23 24 25 26 rings" } } }, count { heavy-atom 36, atom-chiral 4, atom-chiral-def 4, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }