PC-Compounds ::= { { id { id cid 56932093 }, 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 }, element { s, s, o, o, o, o, n, n, 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 } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 3, 4, 7, 7, 8, 8, 8, 9, 9, 10, 11, 11, 11, 12, 12, 15, 15, 16, 16, 17, 18, 18, 18, 19, 19, 20, 21, 21, 22, 22, 23, 23, 24, 25, 25 }, aid2 { 5, 6, 7, 17, 17, 24, 13, 14, 9, 26, 10, 18, 27, 10, 13, 14, 12, 13, 15, 14, 16, 19, 28, 20, 29, 21, 23, 30, 31, 20, 32, 33, 22, 34, 24, 35, 25, 36, 37, 38, 39 }, order { double, double, single, single, single, single, double, double, single, single, single, single, single, double, single, single, single, single, double, single, double, single, single, single, single, double, single, single, single, double, single, single, single, single, double, single, double, 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 }, conformers { { x { { -18036, 10, -4 }, { -42306, 10, -4 }, { 9342, 10, -4 }, { 2479, 10, -3 }, { -13323, 10, -4 }, { -18463, 10, -4 }, { -9871, 10, -4 }, { -1394, 10, -4 }, { 3624, 10, -4 }, { 6907, 10, -4 }, { 2703, 10, -3 }, { 30955, 10, -4 }, { 13002, 10, -4 }, { 21179, 10, -4 }, { 36422, 10, -4 }, { 44334, 10, -4 }, { -34396, 10, -4 }, { -3879, 10, -4 }, { 49731, 10, -4 }, { 5368, 10, -3 }, { -42295, 10, -4 }, { -55007, 10, -4 }, { -13982, 10, -4 }, { -56342, 10, -4 }, { -11704, 10, -4 }, { -15297, 10, -4 }, { -9339, 10, -4 }, { 33573, 10, -4 }, { 47683, 10, -4 }, { -8051, 10, -4 }, { 5197, 10, -4 }, { 57022, 10, -4 }, { 64048, 10, -4 }, { -39158, 10, -4 }, { -6278, 10, -3 }, { -23827, 10, -4 }, { -64888, 10, -4 }, { -19506, 10, -4 }, { -2094, 10, -4 } }, y { { 13503, 10, -4 }, { 14346, 10, -4 }, { 25378, 10, -4 }, { -25445, 10, -4 }, { 7498, 10, -4 }, { 27936, 10, -4 }, { 672, 10, -3 }, { -20075, 10, -4 }, { 3047, 10, -4 }, { -9834, 10, -4 }, { 9861, 10, -4 }, { -3425, 10, -4 }, { 1377, 10, -3 }, { -13801, 10, -4 }, { 19559, 10, -4 }, { -7012, 10, -4 }, { 7442, 10, -4 }, { -31541, 10, -4 }, { 15931, 10, -4 }, { 267, 10, -3 }, { -1836, 10, -4 }, { -3297, 10, -4 }, { -27864, 10, -4 }, { 492, 10, -3 }, { -2845, 10, -3 }, { -85, 10, -4 }, { -17336, 10, -4 }, { 29961, 10, -4 }, { -1728, 10, -3 }, { -3955, 10, -3 }, { -35611, 10, -4 }, { 2345, 10, -3 }, { -14, 10, -3 }, { -7303, 10, -4 }, { -10027, 10, -4 }, { -24842, 10, -4 }, { 5839, 10, -4 }, { -2578, 10, -3 }, { -31535, 10, -4 } }, z { { 4718, 10, -4 }, { -11716, 10, -4 }, { -1093, 10, -4 }, { -7279, 10, -4 }, { 17054, 10, -4 }, { 3315, 10, -4 }, { -8418, 10, -4 }, { -11615, 10, -4 }, { -634, 10, -3 }, { -8008, 10, -4 }, { -302, 10, -4 }, { -1944, 10, -4 }, { -2456, 10, -4 }, { -5852, 10, -4 }, { 3405, 10, -4 }, { 136, 10, -4 }, { 1811, 10, -4 }, { -3289, 10, -4 }, { 5463, 10, -4 }, { 3833, 10, -4 }, { 8238, 10, -4 }, { 1973, 10, -4 }, { 7099, 10, -4 }, { -9003, 10, -4 }, { 20269, 10, -4 }, { -13872, 10, -4 }, { -17324, 10, -4 }, { 4736, 10, -4 }, { -1065, 10, -4 }, { -9499, 10, -4 }, { 1268, 10, -4 }, { 8341, 10, -4 }, { 544, 10, -3 }, { 17035, 10, -4 }, { 5349, 10, -4 }, { 3646, 10, -4 }, { -15556, 10, -4 }, { 27312, 10, -4 }, { 24234, 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 "0364B6FD00000002" }, { 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 { 663683, 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 { 55866, 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 18336536223214443736", "10090160 65 18413102853664221197", "10366900 7 18060143158475475232", "10675989 125 17396124752600841069", "10688039 33 17610629987617959443", "108634 29 18410586084206712670", "10906281 52 18268168550721569609", "1100329 8 18270397333763233132", "11370993 70 18408602552608598603", "11578080 2 16914239965416337298", "11680986 33 18340503217600367326", "12011746 2 18411143519669604062", "12156800 1 17838862127080917427", "12236239 1 17418371376917096205", "13140716 1 18196089078310055480", "13402501 40 18409732893680397987", "14251764 3 17676760999011432351", "14787075 74 17988921175983783809", "14790565 3 17543640081205882908", "17349148 13 18411700984591371369", "19591789 44 18196656198982293326", "200 152 18131064914284482085", "20028762 73 18131345319587736911", "20197701 30 18334850611115578419", "20511986 3 17774152393642930025", "21033648 29 18263624260521718165", "21197605 99 18268997664599947015", "21304304 249 18334852775932200034", "22182313 1 18197805325634987934", "22393880 68 18045500816378867583", "23402539 116 18409724084612985021", "23419403 2 15695454432792840635", "23558518 356 18194980543072197737", "23559900 14 18411701023399090576", "335352 9 18341892992409100758", "3380486 145 18121237621178466793", "3383291 50 18267579118612367706", "4340502 62 18409731763966907439", "474229 33 18342174475195056367", "5104073 3 18268997488278967385", "550186 7 15937789853861250927", "59755656 215 18411983533842318644", "9896288 288 17327710940212979346" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 48875, 10, -2 }, { 107, 10, -1 }, { 325, 10, -2 }, { 12, 10, -1 }, { 232, 10, -2 }, { 201, 10, -2 }, { 29, 10, -2 }, { -41, 10, -1 }, { 9, 10, -2 }, { 3, 10, -2 }, { 44, 10, -2 }, { 72, 10, -2 }, { 47, 10, -2 }, { 122, 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 { 1036643, 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 { 2726, 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 { 2, 86, 34, 32, 21, 73, 96, 78, 53, 7, 93, 84, 54, 77, 81, 40, 35, 98, 26, 43, 64, 92, 94, 72, 70, 74, 38, 1, 27, 85, 89, 95, 83, 88, 36, 5, 65, 18, 46, 60, 61, 66, 33, 56, 12, 99, 30, 82, 3, 97, 29, 19, 9, 101, 100, 39, 52, 103, 42, 11, 71, 87, 57, 51, 79, 62, 80, 50, 59, 37, 10, 104, 69, 23, 75, 76, 49, 13, 41, 91, 20, 68, 47, 67, 44, 15, 17, 25, 90, 8, 16, 31, 14, 58, 63, 48, 45, 102, 24, 4, 6, 55, 22, 28 } } } } }, 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 { "37", "1 1.5", "10 0.11", "11 0.09", "12 0.09", "13 0.47", "14 0.47", "15 -0.15", "16 -0.15", "17 -0.02", "18 0.51", "19 -0.15", "2 -0.08", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.29", "24 -0.11", "25 -0.3", "26 0.42", "27 0.4", "28 0.15", "29 0.15", "3 -0.57", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.57", "5 -0.65", "6 -0.65", "7 -0.75", "8 -0.87", "9 0.21" } }, { 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 { 6, 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 { "11", "1 25 hydrophobe", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 donor", "1 8 cation", "1 8 donor", "5 2 17 21 22 24 rings", "6 11 12 15 16 19 20 rings", "6 9 10 11 12 13 14 rings" } } }, count { heavy-atom 25, 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 21 } } }