PC-Compounds ::= { { id { id cid 21239231 }, 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 }, element { br, s, o, o, n, n, c, c, c, c, c, c, c, c, c, c, c, 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, 12, 12, 13, 13, 15, 15, 16, 16 }, aid2 { 17, 10, 11, 14, 10, 14, 19, 11, 14, 20, 9, 10, 11, 9, 12, 13, 18, 15, 21, 16, 22, 17, 23, 17, 24 }, order { single, double, double, double, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, double, single, double, single, single, single } }, stereo { planar { left 7, ltop 10, lbottom 11, right 9, rtop 18, rbottom 8, parity opposite, 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 }, conformers { { x { { 56252, 10, -4 }, { -29221, 10, -4 }, { 1313, 10, -4 }, { -44471, 10, -4 }, { -35516, 10, -4 }, { -21581, 10, -4 }, { -11591, 10, -4 }, { 12846, 10, -4 }, { -411, 10, -4 }, { -252, 10, -2 }, { -9721, 10, -4 }, { 19171, 10, -4 }, { 19459, 10, -4 }, { -34553, 10, -4 }, { 32107, 10, -4 }, { 32398, 10, -4 }, { 38721, 10, -4 }, { -765, 10, -4 }, { -44945, 10, -4 }, { -20692, 10, -4 }, { 1416, 10, -3 }, { 14672, 10, -4 }, { 36893, 10, -4 }, { 37411, 10, -4 } }, y { { -9551, 10, -4 }, { 28386, 10, -4 }, { -14362, 10, -4 }, { -18451, 10, -4 }, { 2745, 10, -4 }, { -16154, 10, -4 }, { 5845, 10, -4 }, { 7934, 10, -4 }, { 13282, 10, -4 }, { 12052, 10, -4 }, { -897, 10, -3 }, { 4874, 10, -4 }, { 578, 10, -3 }, { -11141, 10, -4 }, { -341, 10, -4 }, { 566, 10, -4 }, { -2494, 10, -4 }, { 24134, 10, -4 }, { 6541, 10, -4 }, { -26278, 10, -4 }, { 6501, 10, -4 }, { 8115, 10, -4 }, { -267, 10, -3 }, { -1052, 10, -4 } }, z { { -54, 10, -4 }, { 251, 10, -4 }, { -147, 10, -4 }, { -174, 10, -4 }, { 3, 10, -4 }, { -156, 10, -4 }, { 42, 10, -4 }, { 79, 10, -4 }, { 12, 10, -3 }, { 93, 10, -4 }, { -94, 10, -4 }, { 1213, 10, -3 }, { -12012, 10, -4 }, { -118, 10, -4 }, { 1209, 10, -3 }, { -12053, 10, -4 }, { -1, 10, -4 }, { 2, 10, -2 }, { 36, 10, -4 }, { -243, 10, -4 }, { 21644, 10, -4 }, { -21493, 10, -4 }, { 21567, 10, -4 }, { -2156, 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 "014415BF00000001" }, { 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 { 538691, 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 { 40637, 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 { "10062212 137 18261106331611800635", "10465860 250 18059853935762546304", "10646746 165 18271803489039416384", "11046707 91 18408603660462241064", "11543360 7 15502651680491603827", "11796584 16 18198062470175737718", "12032990 46 18342176695466301419", "12236239 1 17821449045472368668", "12346177 29 18341885269245804877", "12403259 226 18272080651879576433", "124424 183 17703502199820184264", "12500047 106 18268987596647556620", "12507560 40 18202273732732585440", "13288520 33 18411702067387067830", "13581323 91 18411696608198778432", "13675066 3 18060412504691004976", "13862211 1 18340205314864567679", "14252887 29 16271933679947633358", "14993402 34 17458062677153558694", "15042514 8 18338801242594704027", "15219456 202 17774996916913847288", "16752209 62 18335411379299297595", "16945 1 18410855477793457577", "17804303 29 18341894108024606345", "18186145 218 15719399447109848364", "19049666 15 17702673128997202236", "19422 9 18040720264106219304", "200 152 16443059500050578372", "20279233 1 17632578232161028844", "20510252 161 18343864446036841361", "20600515 1 18199756847511744612", "20645477 70 14490462054933701720", "20871999 31 18408327674849484188", "21065201 7 18340482283939861536", "21267235 1 18335709355123926882", "2306618 200 18201445748873946329", "23175994 123 17203892946579888784", "23402539 116 18410570644157791436", "23532345 12 18259706688043920132", "23557571 272 18272934894872766800", "23559900 14 18129100023039533758", "23598291 2 17894922827645837756", "26918003 58 16558752325312143691", "2748010 2 18123480384412706645", "296302 2 12247681565016301622", "312423 11 18114196270788014629", "4214541 1 18410856525697126880", "465052 167 18191880126577566483", "5104073 3 18341615940267737864", "559249 180 18262514772106373978", "573450 72 18334008355149030472", "59755656 215 18339922606867869695", "69090 78 17418087754314157015", "7364860 26 18124879216290414000", "77492 1 17676489432281926856" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 33794, 10, -2 }, { 933, 10, -2 }, { 202, 10, -2 }, { 97, 10, -2 }, { 565, 10, -2 }, { 39, 10, -2 }, { 1, 10, -2 }, { -263, 10, -2 }, { -4, 10, -2 }, { -316, 10, -2 }, { -1, 10, -2 }, { 92, 10, -2 }, { 14, 10, -2 }, { -7, 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 { 705062, 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 { 1961, 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 } } } } }, 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 { "24", "1 -0.11", "10 0.43", "11 0.62", "12 -0.15", "13 -0.15", "14 0.69", "15 -0.15", "16 -0.15", "17 0.11", "18 0.15", "19 0.37", "2 -0.38", "20 0.37", "21 0.15", "22 0.15", "23 0.15", "24 0.15", "3 -0.57", "4 -0.57", "5 -0.49", "6 -0.49", "7 0.03", "8 0.03", "9 -0.18" } }, { 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 { 14, 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 3 acceptor", "1 4 acceptor", "1 5 donor", "1 6 donor", "6 5 6 7 10 11 14 rings", "6 8 12 13 15 16 17 rings" } } }, count { heavy-atom 17, 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 8 } } }