PC-Compounds ::= { { id { id cid 1593310 }, 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 }, element { br, o, o, o, n, n, 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, 7, 9, 9, 9, 11, 11, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 20, 20 }, aid2 { 19, 8, 10, 12, 8, 9, 10, 10, 12, 24, 8, 11, 12, 14, 21, 22, 13, 23, 15, 16, 20, 25, 17, 26, 18, 27, 19, 28, 19, 29, 30, 31 }, order { single, double, double, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, double, single, double, single, single, single, single, single } }, stereo { planar { left 7, ltop 8, lbottom 12, right 11, rtop 13, rbottom 23, parity same, 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, 25, 26, 27, 28, 29, 30, 31 }, conformers { { x { { -58013, 10, -4 }, { -1596, 10, -4 }, { 44573, 10, -4 }, { 17284, 10, -4 }, { 21538, 10, -4 }, { 30542, 10, -4 }, { 6772, 10, -4 }, { 8216, 10, -4 }, { 23468, 10, -4 }, { 33015, 10, -4 }, { -5537, 10, -4 }, { 18365, 10, -4 }, { -18118, 10, -4 }, { 2458, 10, -3 }, { -2354, 10, -3 }, { -24351, 10, -4 }, { -35474, 10, -4 }, { -36284, 10, -4 }, { -41846, 10, -4 }, { 16406, 10, -4 }, { 32682, 10, -4 }, { 15205, 10, -4 }, { -7007, 10, -4 }, { 38766, 10, -4 }, { 32639, 10, -4 }, { -18671, 10, -4 }, { -2012, 10, -3 }, { -39674, 10, -4 }, { -4112, 10, -3 }, { 17782, 10, -4 }, { 8254, 10, -4 } }, y { { -13842, 10, -4 }, { -9172, 10, -4 }, { -2038, 10, -4 }, { 33408, 10, -4 }, { -6156, 10, -4 }, { 1529, 10, -3 }, { 12476, 10, -4 }, { -19, 10, -2 }, { -20226, 10, -4 }, { 1955, 10, -4 }, { 17499, 10, -4 }, { 21534, 10, -4 }, { 9984, 10, -4 }, { -28147, 10, -4 }, { 3889, 10, -4 }, { 9119, 10, -4 }, { -3237, 10, -4 }, { 1992, 10, -4 }, { -4187, 10, -4 }, { -38241, 10, -4 }, { -2144, 10, -3 }, { -23751, 10, -4 }, { 27963, 10, -4 }, { 21185, 10, -4 }, { -2565, 10, -3 }, { 4554, 10, -4 }, { 13891, 10, -4 }, { -7995, 10, -4 }, { 1349, 10, -4 }, { -43687, 10, -4 }, { -41227, 10, -4 } }, z { { 2452, 10, -4 }, { 4037, 10, -4 }, { 4419, 10, -4 }, { -5508, 10, -4 }, { 4037, 10, -4 }, { -51, 10, -3 }, { -949, 10, -4 }, { 2567, 10, -4 }, { 7404, 10, -4 }, { 2776, 10, -4 }, { -2699, 10, -4 }, { -2597, 10, -4 }, { -1465, 10, -4 }, { -5198, 10, -4 }, { -12679, 10, -4 }, { 10894, 10, -4 }, { -11507, 10, -4 }, { 12066, 10, -4 }, { 866, 10, -4 }, { -8405, 10, -4 }, { 13205, 10, -4 }, { 13683, 10, -4 }, { -5284, 10, -4 }, { -1485, 10, -4 }, { -12057, 10, -4 }, { -22373, 10, -4 }, { 19696, 10, -4 }, { -20332, 10, -4 }, { 21779, 10, -4 }, { -17683, 10, -4 }, { -1908, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "00184FDE00000001" }, { 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 { 508844, 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 { 40596, 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 { "10366900 7 17822018622227986121", "10616163 171 18341612685031193079", "12107183 9 17838350588339138169", "12236239 1 18059859502050867201", "12363563 72 18043528309223967242", "12553582 1 18339082562493117102", "12596602 18 17060340781714783699", "13140716 1 18193272116613394016", "13533116 47 18272373088298563747", "13583140 156 17489009484337555881", "13836976 161 18261958564966511220", "13862211 1 18334290938707422978", "14844126 61 16533131166155055778", "14848160 33 18261101933628768339", "14863182 85 18409736157850586702", "15375462 189 18060415837501302289", "15635459 17 18187085048630266523", "15848702 151 18408606938102523819", "16945 1 18408604768659093276", "17138139 8 17267195339910942127", "17492 89 18341615863491569315", "1813 80 18127143973756291382", "200 152 18411414042685665457", "20028762 73 18200873005878729502", "20645477 70 18334289894623986549", "21197605 99 17975705201370450731", "21267235 1 18410017645184496362", "221490 88 18336545997594332990", "2255824 54 18338239374635190980", "2334 1 17903921402553402800", "23557571 272 16950273023533488589", "23559900 14 18410005525287934113", "23598288 3 17488743351200187073", "2748010 2 18048023078741305804", "3060560 45 18409732906612844324", "33824 294 18335137639184043305", "602551 16 15697432368654359077", "7097593 13 18128545877136306993", "7364860 26 18411140242509323688", "81228 2 17472124086601187512", "9709674 26 18334299760264482259" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 38996, 10, -2 }, { 889, 10, -2 }, { 331, 10, -2 }, { 103, 10, -2 }, { 892, 10, -2 }, { 179, 10, -2 }, { -4, 10, -2 }, { 336, 10, -2 }, { 105, 10, -2 }, { -379, 10, -2 }, { -92, 10, -2 }, { 64, 10, -2 }, { 9, 10, -2 }, { -2, 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 { 820341, 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 { 2229, 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, 2, 3, 4 } } } } }, 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 { "29", "1 -0.11", "10 0.69", "11 -0.18", "12 0.62", "13 0.03", "14 -0.29", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 0.11", "2 -0.57", "20 -0.3", "23 0.15", "24 0.37", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.57", "30 0.15", "31 0.15", "4 -0.57", "5 -0.42", "6 -0.49", "7 0.03", "8 0.62", "9 0.44" } }, { 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 { 34, 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 20 hydrophobe", "1 3 acceptor", "1 4 acceptor", "1 6 donor", "6 13 15 16 17 18 19 rings", "6 5 6 7 8 10 12 rings" } } }, count { heavy-atom 20, 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 3 } } }