PC-Compounds ::= { { id { id cid 7315960 }, 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 }, element { br, s, f, 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 } }, bonds { aid1 { 1, 2, 3, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 20, 20, 22, 22, 23, 23, 24 }, aid2 { 19, 11, 21, 10, 12, 9, 10, 11, 11, 12, 26, 10, 12, 13, 15, 16, 14, 25, 19, 20, 17, 27, 18, 28, 21, 29, 21, 30, 22, 23, 31, 24, 32, 24, 33, 34 }, order { single, double, single, double, double, single, single, single, single, single, single, single, single, double, double, single, single, single, single, double, single, single, double, single, double, single, single, single, double, single, single, single, single, double, single, single } }, stereo { planar { left 8, ltop 10, lbottom 12, right 13, rtop 14, rbottom 25, 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 }, conformers { { x { { 31164, 10, -4 }, { -29998, 10, -4 }, { -52043, 10, -4 }, { 4366, 10, -4 }, { 18031, 10, -4 }, { -11666, 10, -4 }, { -413, 10, -3 }, { 12165, 10, -4 }, { -2216, 10, -3 }, { 1482, 10, -4 }, { -1488, 10, -3 }, { 933, 10, -3 }, { 2498, 10, -3 }, { 29676, 10, -4 }, { -26327, 10, -4 }, { -27865, 10, -4 }, { -36462, 10, -4 }, { -38001, 10, -4 }, { 32725, 10, -4 }, { 3096, 10, -3 }, { -42302, 10, -4 }, { 37132, 10, -4 }, { 35369, 10, -4 }, { 38455, 10, -4 }, { 33067, 10, -4 }, { -6482, 10, -4 }, { -2182, 10, -3 }, { -24564, 10, -4 }, { -3981, 10, -3 }, { -42548, 10, -4 }, { 28604, 10, -4 }, { 39586, 10, -4 }, { 36397, 10, -4 }, { 41886, 10, -4 } }, y { { -1428, 10, -4 }, { 30468, 10, -4 }, { -285, 10, -2 }, { -748, 10, -3 }, { 37889, 10, -4 }, { 9622, 10, -4 }, { 32208, 10, -4 }, { 14809, 10, -4 }, { -277, 10, -4 }, { 4465, 10, -4 }, { 23442, 10, -4 }, { 29298, 10, -4 }, { 10872, 10, -4 }, { -3063, 10, -4 }, { -5397, 10, -4 }, { -4482, 10, -4 }, { -14976, 10, -4 }, { -1406, 10, -3 }, { -9679, 10, -4 }, { -9444, 10, -4 }, { -19307, 10, -4 }, { -22907, 10, -4 }, { -22671, 10, -4 }, { -29401, 10, -4 }, { 18136, 10, -4 }, { 42097, 10, -4 }, { -209, 10, -3 }, { -451, 10, -4 }, { -19064, 10, -4 }, { -17435, 10, -4 }, { -4346, 10, -4 }, { -28325, 10, -4 }, { -2773, 10, -3 }, { -397, 10, -2 } }, z { { 2658, 10, -3 }, { 2945, 10, -4 }, { 737, 10, -4 }, { -2259, 10, -4 }, { -3276, 10, -4 }, { -391, 10, -4 }, { -1056, 10, -4 }, { -201, 10, -3 }, { -97, 10, -4 }, { -1433, 10, -4 }, { 208, 10, -4 }, { -2245, 10, -4 }, { -2445, 10, -4 }, { -2287, 10, -4 }, { 12086, 10, -4 }, { -12007, 10, -4 }, { 12369, 10, -4 }, { -11725, 10, -4 }, { 9533, 10, -4 }, { -14562, 10, -4 }, { 464, 10, -4 }, { 9079, 10, -4 }, { -15013, 10, -4 }, { -3194, 10, -4 }, { -2912, 10, -4 }, { -834, 10, -4 }, { 21402, 10, -4 }, { -2154, 10, -3 }, { 21856, 10, -4 }, { -20992, 10, -4 }, { -23872, 10, -4 }, { 18178, 10, -4 }, { -24569, 10, -4 }, { -3548, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "006FA1F800000001" }, { 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 { 959884, 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 { "10165383 225 10159142838355158386", "1100329 8 18266180535278553129", "11421498 54 17702121337785762504", "11578080 2 17703779319563271353", "12107183 9 18269856263274869683", "12363563 72 18408040697603163202", "12422481 6 18058190353479689155", "12553582 1 18410302410132841326", "12707595 3 18333732433327955354", "13083527 12 18193818543637963688", "13140716 1 18340205163981361320", "13533116 47 18125730225996105331", "13583140 156 17059474284477764304", "13911987 19 17469050311725708829", "14178342 30 18265882567241615674", "14848160 33 18335976566572282815", "14863182 85 17903926899758542964", "14866123 147 18122345679865209227", "15042514 8 18122632651999183877", "17134984 74 17549807233499759151", "17492 89 18411982481280444871", "1813 80 18342465836907180343", "19591789 44 16969707685390019134", "20600515 1 18120347914092401184", "20645477 70 18192147320518297551", "21421861 104 18337676428818377705", "21452121 199 18409445899460046528", "2255824 54 18123475144130885228", "23184049 29 18409166588951641804", "23557571 272 18198325287386915552", "23559900 14 18411131420367169788", "5309563 4 18194971965927243615", "563151 74 16557028244235759864", "70251023 43 18336552698233841003", "7970288 3 18410296895411437046", "81228 2 18195521489533615136" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 47473, 10, -2 }, { 889, 10, -2 }, { 416, 10, -2 }, { 154, 10, -2 }, { 229, 10, -2 }, { 26, 10, -1 }, { -76, 10, -2 }, { -859, 10, -2 }, { -55, 10, -2 }, { 162, 10, -2 }, { 5, 10, -1 }, { -132, 10, -2 }, { -58, 10, -2 }, { 38, 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 { 1017705, 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 { 2677, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.05.05" }, value ivec { 1, 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 { "34", "1 -0.11", "10 0.62", "11 0.5", "12 0.62", "13 -0.18", "14 0.03", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 0.11", "2 -0.38", "20 -0.15", "21 0.19", "22 -0.15", "23 -0.15", "24 -0.15", "25 0.15", "26 0.37", "27 0.15", "28 0.15", "29 0.15", "3 -0.19", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "4 -0.57", "5 -0.57", "6 -0.24", "7 -0.49", "8 0.03", "9 0.12" } }, { 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 { 24, 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 hydrophobe", "1 2 acceptor", "1 4 acceptor", "1 5 acceptor", "1 7 donor", "6 14 19 20 22 23 24 rings", "6 6 7 8 10 11 12 rings", "6 9 15 16 17 18 21 rings" } } }, count { heavy-atom 24, 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 3 } } }