PC-Compounds ::= { { id { id cid 67259444 }, 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 }, element { 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, 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, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 6, 7, 7, 7, 8, 8, 8, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29, 30 }, aid2 { 9, 10, 11, 9, 11, 12, 10, 11, 13, 7, 8, 9, 10, 14, 31, 32, 15, 33, 34, 16, 35, 36, 17, 37, 38, 18, 39, 19, 40, 20, 22, 21, 23, 24, 41, 42, 43, 25, 44, 26, 45, 27, 46, 28, 47, 48, 49, 50, 29, 51, 30, 52, 29, 53, 30, 54, 55, 56 }, order { 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, double, single, double, single, double, single, double, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, double, single, single, single, single, single, single, single } }, stereo { planar { left 14, ltop 7, lbottom 39, right 18, rtop 24, rbottom 41, parity any, 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 }, conformers { { x { { -23843, 10, -4 }, { 20566, 10, -4 }, { 7079, 10, -4 }, { -8895, 10, -4 }, { 14407, 10, -4 }, { -1804, 10, -4 }, { -1828, 10, -4 }, { -4958, 10, -4 }, { -1266, 10, -3 }, { 12104, 10, -4 }, { 4397, 10, -4 }, { -19411, 10, -4 }, { 28173, 10, -4 }, { -15293, 10, -4 }, { -4872, 10, -4 }, { -24983, 10, -4 }, { 35292, 10, -4 }, { -17434, 10, -4 }, { -15411, 10, -4 }, { -3584, 10, -3 }, { 34918, 10, -4 }, { -19299, 10, -4 }, { 42281, 10, -4 }, { -3082, 10, -3 }, { -41016, 10, -4 }, { 41535, 10, -4 }, { -24473, 10, -4 }, { 48897, 10, -4 }, { -35331, 10, -4 }, { 48524, 10, -4 }, { 5947, 10, -4 }, { 689, 10, -4 }, { -14658, 10, -4 }, { 2505, 10, -4 }, { -27504, 10, -4 }, { -15583, 10, -4 }, { 28451, 10, -4 }, { 33611, 10, -4 }, { -23697, 10, -4 }, { 4289, 10, -4 }, { -9131, 10, -4 }, { -14705, 10, -4 }, { -24863, 10, -4 }, { -40392, 10, -4 }, { 29562, 10, -4 }, { -10906, 10, -4 }, { 4272, 10, -3 }, { -30507, 10, -4 }, { -38678, 10, -4 }, { -33555, 10, -4 }, { -4947, 10, -3 }, { 41253, 10, -4 }, { -20062, 10, -4 }, { 5435, 10, -3 }, { -39362, 10, -4 }, { 5368, 10, -3 } }, y { { 16442, 10, -4 }, { 25276, 10, -4 }, { -16466, 10, -4 }, { -894, 10, -4 }, { 3749, 10, -4 }, { 17974, 10, -4 }, { 11211, 10, -4 }, { 32922, 10, -4 }, { 11429, 10, -4 }, { 16356, 10, -4 }, { -5459, 10, -4 }, { -9242, 10, -4 }, { 223, 10, -4 }, { 12253, 10, -4 }, { 39979, 10, -4 }, { -18914, 10, -4 }, { -6134, 10, -4 }, { 18211, 10, -4 }, { 46564, 10, -4 }, { -1524, 10, -3 }, { -19977, 10, -4 }, { -31577, 10, -4 }, { 1805, 10, -4 }, { 19118, 10, -4 }, { -24229, 10, -4 }, { -25881, 10, -4 }, { -40567, 10, -4 }, { -4098, 10, -4 }, { -36893, 10, -4 }, { -17942, 10, -4 }, { 1563, 10, -3 }, { 556, 10, -4 }, { 34499, 10, -4 }, { 37695, 10, -4 }, { -2929, 10, -4 }, { -14718, 10, -4 }, { -6491, 10, -4 }, { 9225, 10, -4 }, { 7443, 10, -4 }, { 40193, 10, -4 }, { 22838, 10, -4 }, { 51668, 10, -4 }, { 46994, 10, -4 }, { -5424, 10, -4 }, { -26307, 10, -4 }, { -34653, 10, -4 }, { 12593, 10, -4 }, { 14265, 10, -4 }, { 1433, 10, -3 }, { 29615, 10, -4 }, { -21368, 10, -4 }, { -3666, 10, -3 }, { -50435, 10, -4 }, { 2082, 10, -4 }, { -43894, 10, -4 }, { -22537, 10, -4 } }, z { { 9509, 10, -4 }, { 5092, 10, -4 }, { 2034, 10, -3 }, { 13816, 10, -4 }, { 1152, 10, -3 }, { -138, 10, -4 }, { -13972, 10, -4 }, { -1952, 10, -4 }, { 8278, 10, -4 }, { 5824, 10, -4 }, { 15404, 10, -4 }, { 19527, 10, -4 }, { 14835, 10, -4 }, { -20356, 10, -4 }, { 11197, 10, -4 }, { 9486, 10, -4 }, { 3246, 10, -4 }, { -32177, 10, -4 }, { 16149, 10, -4 }, { 1538, 10, -4 }, { 157, 10, -3 }, { 8109, 10, -4 }, { -5846, 10, -4 }, { -38724, 10, -4 }, { -779, 10, -3 }, { -9198, 10, -4 }, { -1219, 10, -4 }, { -16614, 10, -4 }, { -9167, 10, -4 }, { -1829, 10, -3 }, { -20346, 10, -4 }, { -13166, 10, -4 }, { -6826, 10, -4 }, { -8441, 10, -4 }, { 23404, 10, -4 }, { 28231, 10, -4 }, { 23506, 10, -4 }, { 1797, 10, -3 }, { -15442, 10, -4 }, { 17025, 10, -4 }, { -37445, 10, -4 }, { 25693, 10, -4 }, { 10853, 10, -4 }, { 2515, 10, -4 }, { 8586, 10, -4 }, { 14274, 10, -4 }, { -4659, 10, -4 }, { -48526, 10, -4 }, { -32796, 10, -4 }, { -40165, 10, -4 }, { -13977, 10, -4 }, { -10497, 10, -4 }, { -2278, 10, -4 }, { -23687, 10, -4 }, { -16425, 10, -4 }, { -26671, 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 "04024C3400000001" }, { 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 { 745271, 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 { 40597, 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 { "107951 10 17552373080693769332", "11445158 3 16961555940604931102", "11477941 20 17606432954440056750", "12160290 23 18114739322205212616", "12173636 292 17903643977868418240", "12553582 1 18336840787249548650", "12788726 201 18336270059009860994", "13583140 156 16916501591872453298", "13761468 95 17246137119954028276", "14040221 310 18060420171898634494", "14910302 57 18200879478895292434", "14955137 171 18193019164899904371", "15484559 13 16375485521247020405", "15849732 13 18266482987170495547", "17357779 13 18187933940331719490", "17980427 26 16467332559374333225", "20764821 26 17980486663331951302", "21285901 2 17826775221346561919", "22149856 69 16602388940629322107", "22907989 373 18337389331729197262", "23419403 2 17545272774031005409", "23559900 14 17910386518034484731", "238 59 16595883683422541901", "24941158 1 17554018311325117581", "25222932 49 15904048410559571007", "26353 1 17896323686689378590", "4280585 95 18339358686436852082", "4353968 344 18267608913422109772", "46194498 28 17175177237647390015", "463206 1 18122361317435419658", "5080951 261 18114744816175297666", "5081480 168 17605274197806707783", "66674814 147 17183605612776223990" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 58982, 10, -2 }, { 785, 10, -2 }, { 554, 10, -2 }, { 274, 10, -2 }, { 862, 10, -2 }, { 155, 10, -2 }, { -261, 10, -2 }, { -762, 10, -2 }, { -429, 10, -2 }, { -523, 10, -2 }, { 79, 10, -2 }, { -171, 10, -2 }, { 171, 10, -2 }, { 141, 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 { 1259013, 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 { 3242, 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, 55, 83, 68, 29, 74, 85, 62, 71, 81, 53, 52, 70, 51, 19, 18, 38, 56, 43, 60, 94, 44, 15, 58, 82, 25, 49, 64, 91, 47, 26, 79, 14, 97, 84, 87, 59, 21, 37, 23, 50, 76, 42, 96, 17, 90, 28, 86, 35, 57, 34, 16, 72, 73, 7, 24, 10, 80, 11, 27, 36, 61, 88, 3, 32, 40, 4, 95, 30, 93, 75, 41, 5, 78, 9, 39, 46, 33, 77, 12, 13, 69, 31, 63, 67, 65, 54, 22, 45, 8, 92, 66, 20, 89, 6, 48, 2 } } } } }, 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 { "45", "1 -0.57", "10 0.57", "11 0.69", "12 0.44", "13 0.44", "14 -0.29", "15 -0.29", "16 -0.14", "17 -0.14", "18 -0.29", "19 -0.3", "2 -0.57", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 0.14", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.57", "30 -0.15", "39 0.15", "4 -0.42", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "5 -0.42", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "55 0.15", "56 0.15", "6 0.12", "7 0.14", "8 0.14", "9 0.57" } }, { 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 { 86, 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 { "8", "1 1 acceptor", "1 19 hydrophobe", "1 2 acceptor", "1 24 hydrophobe", "1 3 acceptor", "6 16 20 22 25 27 29 rings", "6 17 21 23 26 28 30 rings", "6 4 5 6 9 10 11 rings" } } }, count { heavy-atom 30, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers 1 } } }