PC-Compounds ::= { { id { id cid 1072148 }, 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 }, element { br, o, o, o, 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 } }, bonds { aid1 { 1, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 11, 11, 12, 12, 13, 13, 14, 15, 15, 16, 16, 17, 17, 18, 19, 19, 20, 20, 21, 21, 21 }, aid2 { 22, 9, 10, 14, 7, 9, 11, 8, 9, 12, 10, 14, 10, 13, 15, 16, 17, 23, 18, 24, 21, 19, 25, 20, 26, 18, 27, 28, 22, 29, 22, 30, 31, 32, 33 }, order { single, double, double, double, double, single, single, single, single, double, single, single, single, double, double, single, single, single, single, single, single, single, single, double, single, double, single, single, double, single, single, 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 }, conformers { { x { { 62185, 10, -4 }, { -2736, 10, -4 }, { -22683, 10, -4 }, { 9427, 10, -4 }, { 176, 10, -3 }, { -21836, 10, -4 }, { -333, 10, -3 }, { -27036, 10, -4 }, { -7285, 10, -4 }, { -18062, 10, -4 }, { 16165, 10, -4 }, { -30489, 10, -4 }, { -4091, 10, -3 }, { 5732, 10, -4 }, { 22952, 10, -4 }, { 22968, 10, -4 }, { -44301, 10, -4 }, { -49506, 10, -4 }, { 3669, 10, -3 }, { 36708, 10, -4 }, { 10017, 10, -4 }, { 4357, 10, -3 }, { -26676, 10, -4 }, { -45218, 10, -4 }, { 1772, 10, -3 }, { 17751, 10, -4 }, { -50995, 10, -4 }, { -6026, 10, -3 }, { 41886, 10, -4 }, { 41917, 10, -4 }, { 571, 10, -3 }, { 6602, 10, -4 }, { 20912, 10, -4 } }, y { { -11223, 10, -4 }, { -23969, 10, -4 }, { 25525, 10, -4 }, { 28222, 10, -4 }, { -649, 10, -4 }, { -1039, 10, -3 }, { 11831, 10, -4 }, { 2511, 10, -4 }, { -12575, 10, -4 }, { 14167, 10, -4 }, { -3152, 10, -4 }, { -21405, 10, -4 }, { 4454, 10, -4 }, { 23512, 10, -4 }, { -4552, 10, -4 }, { -4131, 10, -4 }, { -19446, 10, -4 }, { -6532, 10, -4 }, { -6958, 10, -4 }, { -6536, 10, -4 }, { 29245, 10, -4 }, { -7949, 10, -4 }, { -3158, 10, -3 }, { 1443, 10, -3 }, { -381, 10, -3 }, { -3066, 10, -4 }, { -27998, 10, -4 }, { -5009, 10, -4 }, { -8038, 10, -4 }, { -7284, 10, -4 }, { 23625, 10, -4 }, { 39607, 10, -4 }, { 28826, 10, -4 } }, z { { 14, 10, -4 }, { 275, 10, -4 }, { -603, 10, -4 }, { -11272, 10, -4 }, { -134, 10, -4 }, { 106, 10, -4 }, { -349, 10, -4 }, { -123, 10, -4 }, { 9, 10, -3 }, { -382, 10, -4 }, { -101, 10, -4 }, { 349, 10, -4 }, { -112, 10, -4 }, { -571, 10, -4 }, { -12162, 10, -4 }, { 11994, 10, -4 }, { 362, 10, -4 }, { 129, 10, -4 }, { -1213, 10, -3 }, { 12027, 10, -4 }, { 12629, 10, -4 }, { -35, 10, -4 }, { 531, 10, -4 }, { -289, 10, -4 }, { -21664, 10, -4 }, { 21472, 10, -4 }, { 55, 10, -3 }, { 138, 10, -4 }, { -21615, 10, -4 }, { 21538, 10, -4 }, { 20965, 10, -4 }, { 13314, 10, -4 }, { 1339, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "00105C1400000001" }, { 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 { 697735, 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 { 35543, 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 { "10319926 262 18196913502279019906", "10411042 1 18338236089227808995", "10493431 412 18054237518678254625", "10967382 1 18050287265398681293", "11680986 33 18192150623232149249", "11963148 33 17401200574119816847", "12011746 2 18339353085529816463", "12166972 35 17676210178251441942", "12236239 1 17676770890421633718", "12553582 1 18335132103245895131", "13140716 1 18339364179725741347", "13288520 33 18410575076084051182", "13862211 1 18410572903305625911", "14347332 77 18118119174580548506", "14386348 63 17917432008199039278", "14790565 3 17404872453583258465", "15196674 1 18410292553140270189", "15536298 74 18269273637448627713", "1601671 61 18410857625097809531", "16752209 62 18334856091203749795", "16945 1 18410292480721892609", "17357779 13 18342442743126388925", "17492 89 17980477085892504175", "17804303 29 18411699898354652417", "18222031 100 18342448270480429079", "19141452 34 17775003518358060007", "200 152 16877662336133347910", "20028762 73 18057885934588405631", "20510252 161 18270118981480694648", "20600515 1 18340497681456081900", "20691752 17 17531517810684432137", "20739085 24 18119553126689607001", "20905425 154 18124878949691121119", "21029758 11 18342457040951275585", "21029758 27 18260551121242148565", "21033648 29 17131538466842829723", "21267235 1 18408611361254557650", "221490 88 18118411871784168035", "22182313 1 18190154941072302605", "2297311 6 18270970055484391926", "23175994 123 17132113524836241170", "23184049 29 18338795723218311121", "2334 1 18122063375954340519", "23366157 5 17898288552654879956", "23402539 116 18411696565444544486", "23557571 272 18271529693843772734", "23559900 14 18338510945126880873", "2748010 2 18265329702404154997", "3004659 81 18186805768930574182", "335352 9 18410291398632812021", "3411729 13 18124869308064665280", "350125 39 18409452501236392997", "474 4 17024324118083666436", "5104073 3 18196944477551549107", "59755656 215 18338517413648926390", "7364860 26 18127412473689658392", "77492 1 17603872157018990326", "81228 2 18196392328791783136", "8863177 126 17679880472836041547", "9709674 26 18120935276866396243" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 44108, 10, -2 }, { 997, 10, -2 }, { 282, 10, -2 }, { 1, 10, 0 }, { 536, 10, -2 }, { 201, 10, -2 }, { 2, 10, -2 }, { -623, 10, -2 }, { 6, 10, -2 }, { -117, 10, -2 }, { 12, 10, -2 }, { 92, 10, -2 }, { 19, 10, -2 }, { 19, 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 { 966629, 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 { 245, 10, 0 } } } } }, 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 { "30", "1 -0.11", "10 0.47", "11 0.03", "12 -0.15", "13 -0.15", "14 0.49", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.57", "20 -0.15", "21 0.06", "22 0.11", "23 0.15", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.57", "30 0.15", "4 -0.57", "5 -0.01", "6 0.09", "7 0.03", "8 0.09", "9 0.47" } }, { 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 { 2, 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 { "7", "1 1 hydrophobe", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "6 11 15 16 19 20 22 rings", "6 5 6 7 8 9 10 rings", "6 6 8 12 13 17 18 rings" } } }, count { heavy-atom 22, 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 2 } } }