PC-Compounds ::= { { id { id cid 57033135 }, 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 }, element { f, f, f, o, o, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 4, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 12, 12, 14, 15, 16 }, aid2 { 13, 13, 13, 15, 16, 11, 7, 8, 10, 9, 12, 13, 17, 18, 11, 15, 14, 19, 14, 16, 20, 21, 22, 23 }, order { single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, double, double, single, single, double, 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 }, conformers { { x { { 24973, 10, -4 }, { 41177, 10, -4 }, { 30791, 10, -4 }, { -28701, 10, -4 }, { -28893, 10, -4 }, { 5757, 10, -4 }, { -519, 10, -3 }, { 19431, 10, -4 }, { -17748, 10, -4 }, { 4991, 10, -4 }, { -1864, 10, -3 }, { -5415, 10, -4 }, { 29079, 10, -4 }, { -6118, 10, -4 }, { -28599, 10, -4 }, { -16895, 10, -4 }, { 23345, 10, -4 }, { 19093, 10, -4 }, { 13947, 10, -4 }, { 3433, 10, -4 }, { -6273, 10, -4 }, { -38363, 10, -4 }, { -18102, 10, -4 } }, y { { -9189, 10, -4 }, { -6403, 10, -4 }, { 10956, 10, -4 }, { -19549, 10, -4 }, { 22608, 10, -4 }, { 2572, 10, -4 }, { -4957, 10, -4 }, { -2487, 10, -4 }, { 1762, 10, -4 }, { 17135, 10, -4 }, { 16581, 10, -4 }, { -19558, 10, -4 }, { -1731, 10, -4 }, { 2388, 10, -3 }, { -5707, 10, -4 }, { -25914, 10, -4 }, { 3348, 10, -4 }, { -12786, 10, -4 }, { 22838, 10, -4 }, { -25282, 10, -4 }, { 34709, 10, -4 }, { -1954, 10, -4 }, { -36648, 10, -4 } }, z { { -12458, 10, -4 }, { 1848, 10, -4 }, { -627, 10, -3 }, { -2476, 10, -4 }, { -4118, 10, -4 }, { 5785, 10, -4 }, { 3181, 10, -4 }, { 9572, 10, -4 }, { -388, 10, -4 }, { 5039, 10, -4 }, { -1185, 10, -4 }, { 3683, 10, -4 }, { -198, 10, -3 }, { 1849, 10, -4 }, { -2973, 10, -4 }, { 891, 10, -4 }, { 18008, 10, -4 }, { 13246, 10, -4 }, { 7351, 10, -4 }, { 6136, 10, -4 }, { 1463, 10, -4 }, { -5694, 10, -4 }, { 942, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "036641AF00000001" }, { 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 { 40778, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 20323, 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 { "10967382 1 18050564041222208379", "11206711 2 18337096930640379149", "116883 192 18270392936117356623", "12524768 44 17907569586445122795", "12716758 59 18340486664526954442", "13140716 1 18194399120490550563", "13538477 17 18187917327397887336", "14614273 12 18115863006214794173", "14790565 3 18338526253103149321", "15001771 113 18124884705321454385", "15775835 57 17822858550564885228", "161256 15 18124309673334995937", "16752209 62 18336529556823338979", "16945 1 18337659901989613091", "17134986 127 17974285417756010805", "17990270 104 17690554604046677235", "193761 8 18194115450659158585", "19591789 44 18339366241246733203", "19868273 325 18409728490901179969", "20510252 161 18342738498727063937", "20645476 183 18114463336243970361", "20645477 70 16824731077753426887", "20871998 22 18051127287676261187", "20871999 31 18411702092692752133", "21501502 16 18339930440418829280", "21524375 3 17898291597849840337", "22213442 358 18196654222780313736", "22721475 48 18271249446558003571", "22802520 49 18202283563416619602", "2334 1 18338508750673120161", "23402539 116 18339912737027456260", "23419403 2 17345451847303801129", "23557571 272 18343586265642801304", "23559900 14 18271518681943479250", "2748010 2 17977369861778775883", "7364860 26 17621882419232334393", "77492 1 17603861174676747554", "81228 2 18410581703228853025", "8809292 202 18412545409721723138", "9709674 26 18271528611464950830" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 29571, 10, -2 }, { 505, 10, -2 }, { 272, 10, -2 }, { 81, 10, -2 }, { 363, 10, -2 }, { 21, 10, -2 }, { -2, 10, -2 }, { -86, 10, -2 }, { -102, 10, -2 }, { -217, 10, -2 }, { 0, 10, 0 }, { 34, 10, -2 }, { -4, 10, -2 }, { 15, 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 { 643087, 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 { 1615, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 2, 3 } } } } }, 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 { "20", "1 -0.34", "10 -0.15", "11 0.54", "12 -0.15", "13 1.02", "14 -0.14", "15 -0.07", "16 -0.07", "19 0.15", "2 -0.34", "20 0.15", "21 0.15", "22 0.15", "23 0.15", "3 -0.34", "4 -0.15", "5 -0.57", "6 -0.14", "8 0.14", "9 0.01" } }, { 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 { "4", "1 4 acceptor", "1 5 acceptor", "6 4 7 9 12 15 16 rings", "6 6 7 9 10 11 14 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 1 } } }