PC-Compounds ::= { { id { id cid 9537612 }, 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 }, element { br, 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, 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, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 12, 12, 12, 13, 14, 15, 16, 16, 16, 17, 17, 18, 18, 18, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 26, 26, 27, 27, 28, 29, 29, 30 }, aid2 { 28, 11, 13, 14, 8, 11, 13, 9, 11, 14, 19, 24, 47, 10, 31, 32, 12, 33, 34, 16, 35, 36, 17, 37, 38, 15, 15, 19, 18, 39, 40, 20, 21, 41, 42, 43, 44, 22, 45, 23, 46, 25, 48, 25, 49, 26, 27, 50, 28, 51, 29, 52, 30, 30, 53, 54 }, order { 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, double, single, single, single, double, single, single, single, single, single, single, single, double, single, double, single, single, single, double, single, single, single, single, double, single, double, single, single, single } }, stereo { planar { left 15, ltop 13, lbottom 14, right 19, rtop 7, rbottom 44, parity same, 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 }, conformers { { x { { -84229, 10, -4 }, { 25272, 10, -4 }, { -20858, 10, -4 }, { 624, 10, -3 }, { 2253, 10, -4 }, { 15931, 10, -4 }, { -31733, 10, -4 }, { 124, 10, -3 }, { 29305, 10, -4 }, { -15, 10, -2 }, { 15218, 10, -4 }, { 36378, 10, -4 }, { -973, 10, -3 }, { 5211, 10, -4 }, { -7976, 10, -4 }, { -2842, 10, -4 }, { 50097, 10, -4 }, { -6162, 10, -4 }, { -18887, 10, -4 }, { 61106, 10, -4 }, { 51454, 10, -4 }, { 73788, 10, -4 }, { 64135, 10, -4 }, { -43329, 10, -4 }, { 75302, 10, -4 }, { -55834, 10, -4 }, { -42361, 10, -4 }, { -6732, 10, -3 }, { -53846, 10, -4 }, { -66326, 10, -4 }, { 10475, 10, -4 }, { -6817, 10, -4 }, { 28499, 10, -4 }, { 3534, 10, -3 }, { 6576, 10, -4 }, { -10692, 10, -4 }, { 37205, 10, -4 }, { 30258, 10, -4 }, { 6505, 10, -4 }, { -10733, 10, -4 }, { -15647, 10, -4 }, { -7054, 10, -4 }, { 1674, 10, -4 }, { -17557, 10, -4 }, { 60022, 10, -4 }, { 42814, 10, -4 }, { -33405, 10, -4 }, { 82482, 10, -4 }, { 65316, 10, -4 }, { 85176, 10, -4 }, { -56584, 10, -4 }, { -32975, 10, -4 }, { -53082, 10, -4 }, { -75178, 10, -4 } }, y { { -7759, 10, -4 }, { 22996, 10, -4 }, { 18118, 10, -4 }, { -18692, 10, -4 }, { 20646, 10, -4 }, { 2129, 10, -4 }, { -5041, 10, -4 }, { 34606, 10, -4 }, { -2959, 10, -4 }, { 44005, 10, -4 }, { 15818, 10, -4 }, { -8369, 10, -4 }, { 1339, 10, -3 }, { -684, 10, -3 }, { -796, 10, -4 }, { 58607, 10, -4 }, { -13897, 10, -4 }, { 67651, 10, -4 }, { -8565, 10, -4 }, { -5498, 10, -4 }, { -27281, 10, -4 }, { -10609, 10, -4 }, { -32391, 10, -4 }, { -1298, 10, -3 }, { -24055, 10, -4 }, { -7429, 10, -4 }, { -26441, 10, -4 }, { -15303, 10, -4 }, { -34315, 10, -4 }, { -28746, 10, -4 }, { 37626, 10, -4 }, { 35522, 10, -4 }, { -10905, 10, -4 }, { 4953, 10, -4 }, { 43132, 10, -4 }, { 40895, 10, -4 }, { -486, 10, -4 }, { -16185, 10, -4 }, { 6196, 10, -3 }, { 59508, 10, -4 }, { 64746, 10, -4 }, { 78036, 10, -4 }, { 67194, 10, -4 }, { -18918, 10, -4 }, { 4992, 10, -4 }, { -33844, 10, -4 }, { 4586, 10, -4 }, { -4118, 10, -4 }, { -4286, 10, -3 }, { -28035, 10, -4 }, { 306, 10, -3 }, { -31357, 10, -4 }, { -44785, 10, -4 }, { -35021, 10, -4 } }, z { { -5741, 10, -4 }, { -127, 10, -3 }, { -5339, 10, -4 }, { 6938, 10, -4 }, { -3768, 10, -4 }, { 2791, 10, -4 }, { -722, 10, -4 }, { -7956, 10, -4 }, { 5737, 10, -4 }, { 3737, 10, -4 }, { -829, 10, -4 }, { -6664, 10, -4 }, { -3069, 10, -4 }, { 3823, 10, -4 }, { 801, 10, -4 }, { -644, 10, -4 }, { -3673, 10, -4 }, { 11121, 10, -4 }, { 1609, 10, -4 }, { -4329, 10, -4 }, { -326, 10, -4 }, { -1569, 10, -4 }, { 2435, 10, -4 }, { 57, 10, -4 }, { 1813, 10, -4 }, { -2737, 10, -4 }, { 3645, 10, -4 }, { -1946, 10, -4 }, { 4436, 10, -4 }, { 1639, 10, -4 }, { -13032, 10, -4 }, { -15343, 10, -4 }, { 13262, 10, -4 }, { 10354, 10, -4 }, { 11114, 10, -4 }, { 8857, 10, -4 }, { -14264, 10, -4 }, { -11362, 10, -4 }, { -5284, 10, -4 }, { -8199, 10, -4 }, { 15752, 10, -4 }, { 7783, 10, -4 }, { 18751, 10, -4 }, { 4444, 10, -4 }, { -6934, 10, -4 }, { 204, 10, -4 }, { -3416, 10, -4 }, { -2047, 10, -4 }, { 5076, 10, -4 }, { 3967, 10, -4 }, { -553, 10, -3 }, { 5936, 10, -4 }, { 7227, 10, -4 }, { 23, 10, -2 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "0091884C00000001" }, { 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 { 706394, 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 { 50746, 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 11312055461302446727", "10050765 1 18409166614758947108", "10411042 1 18410293622576551396", "10595046 47 18262241002976147630", "11297750 10 18271795805754900768", "11331351 85 18272928345432957125", "11720765 8 18339924943135328577", "12107183 9 18341626893299356217", "12166972 35 17748830726348237846", "12592606 108 18411696621844141327", "12758862 56 18335135415119498011", "13248334 5 18050849115329726856", "13631057 29 18335702685946941114", "13690498 29 18040428885188366223", "13955234 65 17907304595590006025", "14068700 675 18333734598444880748", "14347332 77 18336264536204066182", "14955137 171 18339359768425179895", "15890870 6 18047479109198847948", "15927050 60 17617101308751490994", "16087824 20 18265895745251884101", "16992752 21 18410867538457179804", "17492 89 18049163560442576059", "18681886 176 18340199790988064203", "20238998 120 18411982468363907305", "20771845 65 18342178920792578841", "21049683 271 18342742970653396608", "21267235 1 18335142012162857699", "21304303 172 18342742871563193569", "21716022 299 18042420169276257508", "22224240 67 10592043557445071111", "22311459 1 18122906434626618548", "23522609 53 18121535468096534980", "23559900 14 18337667650633062419", "24771750 20 17393895384805471700", "249057 3 18409728491714083007", "283562 15 18261957323921390266", "3004659 81 17967248723858901674", "3103668 31 18115018590286690621", "335352 9 18408039628900300207", "3534868 343 18335154085463159364", "3627633 1 18338798909815701541", "437815 12 18334857242592660215", "439807 62 18334575724772154902", "4408954 87 17053615932603394065", "5219985 9 18413671309486075915", "58083652 198 18408891762911178049", "59521099 67 18271239530360141425", "5969126 39 18339919325407087710", "6058803 2 17770226273885268151", "6697151 62 18267279076459316255", "6698420 124 17264974988385965352", "6700243 42 17842308924625213172", "77188 2 18411420652102835412" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 59078, 10, -2 }, { 2033, 10, -2 }, { 72, 10, -1 }, { 78, 10, -2 }, { 305, 10, -2 }, { 1814, 10, -2 }, { -1, 10, -2 }, { -3093, 10, -2 }, { 192, 10, -2 }, { 7, 10, -1 }, { -184, 10, -2 }, { 8, 10, -2 }, { 27, 10, -2 }, { 13, 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 { 123706, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 3378, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 33, 71, 69, 49, 20, 40, 18, 62, 68, 61, 77, 45, 11, 48, 51, 60, 6, 78, 54, 37, 58, 38, 17, 25, 39, 15, 22, 12, 30, 67, 57, 10, 47, 66, 41, 56, 32, 70, 28, 4, 55, 34, 35, 63, 76, 65, 3, 46, 53, 52, 27, 23, 21, 43, 2, 9, 16, 73, 64, 72, 75, 5, 26, 14, 74, 13, 59, 8, 29, 24, 19, 31, 36, 42, 50, 7, 44 } } } } }, 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 { "38", "1 -0.11", "11 0.69", "12 0.14", "13 0.62", "14 0.62", "15 0.03", "17 -0.14", "19 -0.05", "2 -0.57", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 0.1", "25 -0.15", "26 -0.15", "27 -0.15", "28 0.11", "29 -0.15", "3 -0.57", "30 -0.15", "4 -0.57", "44 0.15", "45 0.15", "46 0.15", "47 0.4", "48 0.15", "49 0.15", "5 -0.42", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "6 -0.42", "7 -0.6", "8 0.3", "9 0.3" } }, { 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 { 84, 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 { "10", "1 1 hydrophobe", "1 18 hydrophobe", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 7 cation", "1 7 donor", "6 17 20 21 22 23 25 rings", "6 24 26 27 28 29 30 rings", "6 5 6 11 13 14 15 rings" } } }, count { heavy-atom 30, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 4 } } }