PC-Compounds ::= { { id { id cid 54713956 }, 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 }, element { o, o, o, n, n, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 9, 10, 10, 11, 12, 13, 15, 15, 15, 16, 16, 16 }, aid2 { 12, 27, 13, 28, 14, 8, 15, 16, 6, 14, 20, 7, 9, 10, 12, 9, 11, 17, 11, 18, 19, 13, 14, 21, 22, 23, 24, 25, 26 }, order { single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, double, single, single, double, single, 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 }, conformers { { x { { -22364, 10, -4 }, { -41615, 10, -4 }, { -32481, 10, -4 }, { 36298, 10, -4 }, { -10449, 10, -4 }, { -677, 10, -4 }, { -4541, 10, -4 }, { 22682, 10, -4 }, { 12814, 10, -4 }, { 5569, 10, -4 }, { 19064, 10, -4 }, { -18984, 10, -4 }, { -28105, 10, -4 }, { -23997, 10, -4 }, { 40156, 10, -4 }, { 4663, 10, -3 }, { 15205, 10, -4 }, { 3094, 10, -4 }, { 26359, 10, -4 }, { -7314, 10, -4 }, { 51049, 10, -4 }, { 36477, 10, -4 }, { 36459, 10, -4 }, { 56658, 10, -4 }, { 45974, 10, -4 }, { 46024, 10, -4 }, { -32076, 10, -4 }, { -46378, 10, -4 } }, y { { 24248, 10, -4 }, { 3895, 10, -4 }, { -22188, 10, -4 }, { -3222, 10, -4 }, { -15768, 10, -4 }, { -5667, 10, -4 }, { 7835, 10, -4 }, { 429, 10, -4 }, { -9378, 10, -4 }, { 17554, 10, -4 }, { 13866, 10, -4 }, { 10888, 10, -4 }, { 1049, 10, -4 }, { -13289, 10, -4 }, { -17197, 10, -4 }, { 6944, 10, -4 }, { -19973, 10, -4 }, { 28142, 10, -4 }, { 21907, 10, -4 }, { -25433, 10, -4 }, { -18389, 10, -4 }, { -22214, 10, -4 }, { -22429, 10, -4 }, { 2528, 10, -4 }, { 13045, 10, -4 }, { 13408, 10, -4 }, { 24852, 10, -4 }, { -4587, 10, -4 } }, z { { -278, 10, -4 }, { 87, 10, -4 }, { 276, 10, -4 }, { -16, 10, -4 }, { -111, 10, -4 }, { -168, 10, -4 }, { -85, 10, -4 }, { -5, 10, -4 }, { -178, 10, -4 }, { 221, 10, -4 }, { 23, 10, -3 }, { -148, 10, -4 }, { 41, 10, -4 }, { 101, 10, -4 }, { -181, 10, -4 }, { 217, 10, -4 }, { -278, 10, -4 }, { 395, 10, -4 }, { 419, 10, -4 }, { -128, 10, -4 }, { -189, 10, -4 }, { -9201, 10, -4 }, { 8707, 10, -4 }, { 152, 10, -4 }, { 9295, 10, -4 }, { -8609, 10, -4 }, { -263, 10, -4 }, { 186, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "0342DE6400000001" }, { 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 { 549829, 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 { 3555, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10608611 8 18413103957523810424", "10616163 171 18411984676135398662", "10967382 1 18338797810261122150", "11132069 177 18410007736879476400", "11769659 78 18411416249808141190", "11806522 49 18336263560861192790", "12032990 46 18411704287753362462", "13140716 1 18339369677094054113", "13221675 6 18408885135301860234", "13296908 3 18411982447247435694", "13380535 76 18341050722824856039", "14115302 16 18041287629201651247", "14144814 61 18410855451897007922", "14325111 11 18410855426243358980", "14911166 2 18409720747555148037", "14965852 173 18411981368651312803", "15196674 1 18410856568361761858", "15442244 35 18337671906570787856", "15536298 74 18342175613614792112", "16945 1 18410856542781790689", "17804303 29 18341617031110165948", "18186145 218 17458059382950728310", "18522853 276 18412544314368036016", "19422 9 18334016081963929398", "19591789 44 16181311621963749776", "200 152 17917985105655427447", "20281475 54 18408886231024786422", "20510252 161 18272370811006041585", "20871998 184 18202002139821352303", "21029758 11 18343294856053638401", "21267235 1 18337963298558854898", "21501502 16 18338523052660800245", "221490 88 18191311674184872490", "2334 1 18122626321364855213", "23402539 116 18271516529785049405", "23463225 33 18409450276110504726", "23559900 14 18198056989992438734", "2748010 2 18194958767576937653", "3312278 4 18411138043222278730", "335352 9 18266741285685732700", "4214541 1 18410573942755770048", "5104073 3 18411981368957470226", "54173680 148 18410013255928483867", "69090 78 18272365365097935487", "7364860 26 18124595542411695688", "8809292 202 18334580165461929275", "9709674 26 18271248197150087454" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 3017, 10, -1 }, { 741, 10, -2 }, { 216, 10, -2 }, { 59, 10, -2 }, { 369, 10, -2 }, { 0, 10, 0 }, { 0, 10, 0 }, { -14, 10, -1 }, { 3, 10, -2 }, { -81, 10, -2 }, { 0, 10, 0 }, { 5, 10, -2 }, { 1, 10, -2 }, { 4, 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 { 65022, 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 { 1663, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2011.09.13" }, 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 { "22", "1 -0.53", "10 -0.15", "11 -0.15", "12 0.05", "13 0.09", "14 0.62", "15 0.37", "16 0.37", "17 0.15", "18 0.15", "19 0.15", "2 -0.53", "20 0.37", "27 0.45", "28 0.45", "3 -0.57", "4 -0.84", "5 -0.55", "6 0.12", "7 0.03", "8 0.1", "9 -0.15" } }, { 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 { 1, 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 donor", "1 2 donor", "1 3 acceptor", "1 4 cation", "1 5 donor", "6 5 6 7 12 13 14 rings", "6 6 7 8 9 10 11 rings" } } }, count { heavy-atom 16, 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 37 } } }