PC-Compounds ::= { { id { id cid 69868145 }, 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 }, element { o, n, n, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 9, 10, 10, 11, 11, 12, 13, 13, 14, 15, 15, 16, 16, 18, 18, 19, 19, 20, 21, 21, 21 }, aid2 { 12, 21, 8, 17, 9, 17, 17, 22, 22, 34, 35, 22, 36, 37, 8, 9, 11, 10, 13, 15, 16, 12, 23, 14, 14, 24, 25, 18, 26, 19, 27, 20, 28, 20, 29, 30, 31, 32, 33 }, order { single, single, double, single, single, double, single, double, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, double, single, single, single, single, double, single, double, single, 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, 34, 35, 36, 37 }, conformers { { x { { -40491, 10, -4 }, { 14919, 10, -4 }, { 14167, 10, -4 }, { 34262, 10, -4 }, { 38663, 10, -4 }, { 55918, 10, -4 }, { -6062, 10, -4 }, { 1606, 10, -4 }, { 877, 10, -4 }, { -3947, 10, -4 }, { -1996, 10, -3 }, { -27044, 10, -4 }, { -6462, 10, -4 }, { -20284, 10, -4 }, { -8432, 10, -4 }, { -4808, 10, -4 }, { 20466, 10, -4 }, { -1378, 10, -3 }, { -10154, 10, -4 }, { -14642, 10, -4 }, { -47083, 10, -4 }, { 42272, 10, -4 }, { -25452, 10, -4 }, { -1396, 10, -4 }, { -25107, 10, -4 }, { -783, 10, -3 }, { -1353, 10, -4 }, { -17274, 10, -4 }, { -10825, 10, -4 }, { -18806, 10, -4 }, { -43562, 10, -4 }, { -46283, 10, -4 }, { -57722, 10, -4 }, { 2896, 10, -3 }, { 45669, 10, -4 }, { 60091, 10, -4 }, { 62201, 10, -4 } }, y { { 17285, 10, -4 }, { -6059, 10, -4 }, { 18016, 10, -4 }, { 6479, 10, -4 }, { 7291, 10, -4 }, { 7413, 10, -4 }, { 5613, 10, -4 }, { -5978, 10, -4 }, { 17736, 10, -4 }, { -19296, 10, -4 }, { 5441, 10, -4 }, { 17397, 10, -4 }, { 29552, 10, -4 }, { 29464, 10, -4 }, { -2611, 10, -3 }, { -25306, 10, -4 }, { 6105, 10, -4 }, { -38933, 10, -4 }, { -38128, 10, -4 }, { -44942, 10, -4 }, { 29933, 10, -4 }, { 7029, 10, -4 }, { -3871, 10, -4 }, { 39125, 10, -4 }, { 39172, 10, -4 }, { -21566, 10, -4 }, { -20129, 10, -4 }, { -44239, 10, -4 }, { -42808, 10, -4 }, { -54926, 10, -4 }, { 35915, 10, -4 }, { 35323, 10, -4 }, { 2796, 10, -3 }, { 7063, 10, -4 }, { 7722, 10, -4 }, { 7282, 10, -4 }, { 7837, 10, -4 } }, z { { 3352, 10, -4 }, { -4241, 10, -4 }, { -4928, 10, -4 }, { -7589, 10, -4 }, { 161, 10, -2 }, { 1165, 10, -4 }, { -146, 10, -3 }, { -2232, 10, -4 }, { -291, 10, -3 }, { -937, 10, -4 }, { 642, 10, -4 }, { 1314, 10, -4 }, { -2193, 10, -4 }, { -106, 10, -4 }, { -12252, 10, -4 }, { 1162, 10, -3 }, { -5485, 10, -4 }, { -11008, 10, -4 }, { 12864, 10, -4 }, { 1549, 10, -4 }, { 3933, 10, -4 }, { 2801, 10, -4 }, { 1781, 10, -4 }, { -3275, 10, -4 }, { 3, 10, -2 }, { -22113, 10, -4 }, { 20537, 10, -4 }, { -19817, 10, -4 }, { 22642, 10, -4 }, { 2519, 10, -4 }, { 12406, 10, -4 }, { -5568, 10, -4 }, { 5609, 10, -4 }, { 19038, 10, -4 }, { 23422, 10, -4 }, { -8078, 10, -4 }, { 9114, 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 "042A1A7100000001" }, { 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 { 860836, 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 { 45797, 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 { "10074138 170 18266155375090374482", "10319926 262 18270662278529063312", "10411042 1 17762622089537082918", "1100329 8 18193273220641411359", "11265709 11 17905889536994005686", "11578080 2 16984626336176707435", "12293681 4 18195522825738033959", "12363563 72 17904482158084841822", "12553582 1 17690292924943719942", "12788726 201 18046641262870520802", "12839892 36 18191576467809513497", "13004483 165 17909260626617628606", "13052359 8 18409165545237340925", "13083527 12 17685477772593500267", "13134695 92 17258775344100038295", "13140716 1 18050853521891397216", "13757389 114 18336564771303027724", "138480 1 17257374042326153645", "13955234 65 17835810694761467681", "14178342 30 18337095878774506682", "14790565 3 18410864221936416077", "14844126 61 18267010842840788730", "14863182 85 18119552971743912189", "14866123 147 18409441484397521722", "15042514 8 18337396044773617046", "15927050 60 18339361864522980694", "16728300 4 17244681396228173400", "1813 80 17550694517681151606", "19591789 44 18194124010375758390", "20567600 347 18190752929352554537", "20645477 70 17904766579693921797", "20832881 197 17684080666640109739", "21041028 32 17904486555492919471", "21452121 199 17546153564432706192", "21524375 3 18268711606364857196", "21796203 349 16972554360430337555", "22224240 67 18341333310483394465", "22956985 138 17537722092723019771", "23366157 5 17468214240311320541", "23419403 2 16838877067579500823", "23558518 356 18045222897514037528", "23559900 14 17328298053072249033", "23598288 3 17970932147877579264", "23728640 28 18408321107622936274", "2748010 2 18194146064995770135", "3091708 16 9197751758075500035", "352729 6 18339935920791746636", "43471831 8 18120939403902732093", "54173680 148 18265898145156615228", "58807428 26 18265888069068529952", "59025328 239 16837950423874202494", "59755656 520 18339357475055179380", "6138700 20 17618233806335281726", "6669772 16 18127131879571699270", "6673363 416 16755510709089365622", "7364860 26 17691970362584819597", "81228 2 18266734864757142990", "9981440 41 18264490581289726993" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 42198, 10, -2 }, { 67, 10, -1 }, { 582, 10, -2 }, { 105, 10, -2 }, { 609, 10, -2 }, { 709, 10, -2 }, { -15, 10, -2 }, { -799, 10, -2 }, { -146, 10, -2 }, { -555, 10, -2 }, { -19, 10, -2 }, { 25, 10, -2 }, { 73, 10, -2 }, { -26, 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 { 930906, 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 { 2234, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 3, 8, 7, 6, 4, 5, 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 { "32", "1 -0.36", "11 -0.15", "12 0.08", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 0.8", "18 -0.15", "19 -0.15", "2 -0.62", "20 -0.15", "21 0.28", "22 0.55", "23 0.15", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.62", "30 0.15", "34 0.4", "35 0.4", "36 0.4", "37 0.4", "4 -0.63", "5 -0.85", "6 -0.85", "8 0.31", "9 0.31" } }, { 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 { 3, 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 { "9", "1 1 acceptor", "1 2 acceptor", "1 5 donor", "1 6 donor", "4 2 3 4 17 cation", "4 4 5 6 22 cation", "6 10 15 16 18 19 20 rings", "6 2 3 7 8 9 17 rings", "6 7 9 11 12 13 14 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 5 } } }