PC-Compounds ::= { { id { id cid 56951833 }, 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 }, element { br, s, s, 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, 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, 2, 2, 3, 3, 4, 5, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 16, 17, 18, 19, 19, 20, 20, 20, 21, 22, 23, 23, 24, 24, 25, 25, 26, 27, 28, 28, 29, 29 }, aid2 { 30, 6, 7, 10, 27, 27, 30, 18, 21, 11, 12, 15, 13, 14, 16, 17, 44, 13, 31, 32, 14, 33, 34, 35, 36, 37, 38, 17, 18, 20, 39, 40, 21, 19, 22, 23, 41, 42, 43, 22, 24, 25, 45, 26, 46, 26, 47, 48, 28, 29, 49, 30, 50 }, order { single, double, double, single, single, single, single, double, double, 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, double, single, single, single, single, double, single, single, single, single, double, single, single, double, single, single, double, 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, 47, 48, 49, 50 }, conformers { { x { { -63196, 10, -4 }, { -6531, 10, -4 }, { -31826, 10, -4 }, { 2613, 10, -3 }, { 21835, 10, -4 }, { -1754, 10, -4 }, { -4245, 10, -4 }, { 1227, 10, -4 }, { -24478, 10, -4 }, { -1384, 10, -4 }, { -6168, 10, -4 }, { -2165, 10, -4 }, { -21207, 10, -4 }, { -17292, 10, -4 }, { 11724, 10, -4 }, { -38905, 10, -4 }, { 11261, 10, -4 }, { 25078, 10, -4 }, { 37087, 10, -4 }, { -42505, 10, -4 }, { 22951, 10, -4 }, { 36078, 10, -4 }, { 49638, 10, -4 }, { 47557, 10, -4 }, { 61069, 10, -4 }, { 60029, 10, -4 }, { -23986, 10, -4 }, { -32799, 10, -4 }, { -46165, 10, -4 }, { -47059, 10, -4 }, { -3028, 10, -4 }, { -3942, 10, -4 }, { 2801, 10, -4 }, { 1294, 10, -4 }, { -24669, 10, -4 }, { -26371, 10, -4 }, { -20449, 10, -4 }, { -19145, 10, -4 }, { -42776, 10, -4 }, { -43996, 10, -4 }, { -37632, 10, -4 }, { -4002, 10, -3 }, { -53323, 10, -4 }, { -8603, 10, -4 }, { 50733, 10, -4 }, { 4699, 10, -3 }, { 70789, 10, -4 }, { 68938, 10, -4 }, { -2983, 10, -3 }, { -5463, 10, -3 } }, y { { 21383, 10, -4 }, { 22112, 10, -4 }, { 24797, 10, -4 }, { -26832, 10, -4 }, { 2629, 10, -3 }, { 17897, 10, -4 }, { 35687, 10, -4 }, { -16893, 10, -4 }, { -29171, 10, -4 }, { 11159, 10, -4 }, { -19267, 10, -4 }, { -25874, 10, -4 }, { -19434, 10, -4 }, { -259, 10, -2 }, { -82, 10, -2 }, { -29527, 10, -4 }, { 5148, 10, -4 }, { -14644, 10, -4 }, { -6066, 10, -4 }, { -39982, 10, -4 }, { 14139, 10, -4 }, { 7802, 10, -4 }, { -11969, 10, -4 }, { 15775, 10, -4 }, { -4004, 10, -4 }, { 9843, 10, -4 }, { 19289, 10, -4 }, { 13479, 10, -4 }, { 13551, 10, -4 }, { 19414, 10, -4 }, { -28904, 10, -4 }, { -11679, 10, -4 }, { -22762, 10, -4 }, { -36023, 10, -4 }, { -9426, 10, -4 }, { -22131, 10, -4 }, { -16119, 10, -4 }, { -33321, 10, -4 }, { -19742, 10, -4 }, { -32207, 10, -4 }, { -49581, 10, -4 }, { -36792, 10, -4 }, { -41721, 10, -4 }, { 4601, 10, -4 }, { -22743, 10, -4 }, { 26593, 10, -4 }, { -8608, 10, -4 }, { 16024, 10, -4 }, { 9347, 10, -4 }, { 9466, 10, -4 } }, z { { -13075, 10, -4 }, { 5654, 10, -4 }, { -8929, 10, -4 }, { -6, 10, -3 }, { -446, 10, -3 }, { 18688, 10, -4 }, { 1073, 10, -4 }, { -3767, 10, -4 }, { -2838, 10, -4 }, { -6128, 10, -4 }, { -16158, 10, -4 }, { 7263, 10, -4 }, { -13356, 10, -4 }, { 9562, 10, -4 }, { -3107, 10, -4 }, { -474, 10, -4 }, { -4165, 10, -4 }, { -1054, 10, -4 }, { -228, 10, -4 }, { 9945, 10, -4 }, { -3415, 10, -4 }, { -1361, 10, -4 }, { 1724, 10, -4 }, { -553, 10, -4 }, { 2529, 10, -4 }, { 1392, 10, -4 }, { 5262, 10, -4 }, { 14113, 10, -4 }, { 9179, 10, -4 }, { -3255, 10, -4 }, { -20371, 10, -4 }, { -23758, 10, -4 }, { 16539, 10, -4 }, { 493, 10, -3 }, { -10523, 10, -4 }, { -22648, 10, -4 }, { 13422, 10, -4 }, { 1739, 10, -3 }, { 2636, 10, -4 }, { -9813, 10, -4 }, { 7924, 10, -4 }, { 20113, 10, -4 }, { 978, 10, -3 }, { -9286, 10, -4 }, { 2644, 10, -4 }, { -141, 10, -3 }, { 4043, 10, -4 }, { 2022, 10, -4 }, { 23665, 10, -4 }, { 14558, 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 "0365041900000001" }, { 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 { 743441, 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 { 60941, 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 { "10675989 125 17182495102074721677", "10688039 33 18045506576098998051", "1100329 8 18411419514199914792", "11578080 2 17130403865754095738", "12156800 1 18194372654780630539", "12236239 1 17703221793921532860", "12422481 6 18054821544120379475", "12788726 201 18336259158583414706", "13140716 1 18341050808903777352", "13583140 156 17676213428972271457", "13947920 75 17131251507472502405", "14765038 42 18130241345836755425", "14787075 74 17988074474599945065", "14790565 3 17975987776006150708", "14866123 147 18336261246001064186", "15042514 8 18411985771251487900", "15131766 46 16445062897022125756", "17138139 8 17914865774383346629", "17492 54 18270951350780524453", "18603816 31 16153426122030428880", "20028762 73 17912916193679781487", "20197701 30 18337388223543329420", "20587220 17 17123707591482236249", "21041028 32 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}, { -42, 10, -2 }, { -13, 10, -1 }, { 0, 10, 0 }, { 75, 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 { 1242565, 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 { 3389, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 31, 34, 54, 6, 18, 9, 32, 49, 43, 20, 28, 53, 41, 29, 16, 47, 26, 37, 12, 50, 30, 23, 21, 7, 42, 24, 35, 38, 15, 46, 22, 48, 44, 51, 19, 25, 45, 36, 5, 3, 17, 8, 2, 10, 27, 14, 11, 39, 4, 33, 52, 40, 13 } } } } }, 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 { "36", "1 -0.06", "10 -0.75", "11 0.37", "12 0.37", "13 0.27", "14 0.27", "15 0.11", "16 0.27", "17 0.21", "18 0.47", "19 0.09", "2 1.5", "21 0.47", "22 0.09", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.02", "28 -0.15", "29 -0.15", "3 -0.08", "30 0.1", "4 -0.57", "44 0.42", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.57", "50 0.15", "6 -0.65", "7 -0.65", "8 -0.84", "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 { 62, 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 hydrophobe", "1 10 donor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 8 cation", "1 9 cation", "5 3 27 28 29 30 rings", "6 15 17 18 19 21 22 rings", "6 19 22 23 24 25 26 rings", "6 8 9 11 12 13 14 rings" } } }, count { heavy-atom 30, 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 } } }