PC-Compounds ::= { { id { id cid 70433695 }, 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 }, element { o, o, 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, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 12, 13, 13, 14, 14, 16, 16, 16 }, aid2 { 15, 34, 15, 4, 6, 7, 17, 5, 18, 19, 8, 9, 20, 21, 22, 23, 24, 25, 11, 26, 12, 27, 11, 12, 13, 28, 29, 14, 15, 16, 30, 31, 32, 33 }, order { single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, single, single, single, single, single } }, stereo { planar { left 13, ltop 10, lbottom 15, right 14, rtop 16, rbottom 30, 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, 32, 33, 34 }, conformers { { x { { -28902, 10, -4 }, { -46684, 10, -4 }, { 406, 10, -2 }, { 31385, 10, -4 }, { 1668, 10, -3 }, { 38762, 10, -4 }, { 55209, 10, -4 }, { 10289, 10, -4 }, { 9485, 10, -4 }, { -10494, 10, -4 }, { -3298, 10, -4 }, { -4103, 10, -4 }, { -24668, 10, -4 }, { -29065, 10, -4 }, { -3459, 10, -3 }, { -20607, 10, -4 }, { 38249, 10, -4 }, { 33892, 10, -4 }, { 3329, 10, -3 }, { 46177, 10, -4 }, { 28922, 10, -4 }, { 39973, 10, -4 }, { 61888, 10, -4 }, { 56797, 10, -4 }, { 58175, 10, -4 }, { 15756, 10, -4 }, { 1436, 10, -3 }, { -8138, 10, -4 }, { -9572, 10, -4 }, { -39771, 10, -4 }, { -22585, 10, -4 }, { -987, 10, -3 }, { -23216, 10, -4 }, { -35601, 10, -4 } }, y { { -19971, 10, -4 }, { -5934, 10, -4 }, { 2636, 10, -4 }, { -9596, 10, -4 }, { -6194, 10, -4 }, { 12849, 10, -4 }, { -191, 10, -3 }, { -3221, 10, -4 }, { -6019, 10, -4 }, { 107, 10, -4 }, { -7, 10, -3 }, { -2869, 10, -4 }, { 3381, 10, -4 }, { 16162, 10, -4 }, { -7769, 10, -4 }, { 28417, 10, -4 }, { 7588, 10, -4 }, { -14912, 10, -4 }, { -16808, 10, -4 }, { 20873, 10, -4 }, { 17609, 10, -4 }, { 8215, 10, -4 }, { 6615, 10, -4 }, { -8995, 10, -4 }, { -6802, 10, -4 }, { -3369, 10, -4 }, { -8298, 10, -4 }, { 221, 10, -3 }, { -2775, 10, -4 }, { 18109, 10, -4 }, { 35421, 10, -4 }, { 26394, 10, -4 }, { 33353, 10, -4 }, { -27055, 10, -4 } }, z { { 2631, 10, -4 }, { 1536, 10, -4 }, { -2418, 10, -4 }, { -685, 10, -4 }, { -584, 10, -4 }, { 8835, 10, -4 }, { -2912, 10, -4 }, { 11453, 10, -4 }, { -12531, 10, -4 }, { -407, 10, -4 }, { 1154, 10, -3 }, { -12443, 10, -4 }, { -313, 10, -4 }, { -165, 10, -3 }, { 1343, 10, -4 }, { -3395, 10, -4 }, { -11927, 10, -4 }, { 8596, 10, -4 }, { -8746, 10, -4 }, { 7994, 10, -4 }, { 8401, 10, -4 }, { 18685, 10, -4 }, { -4544, 10, -4 }, { -1111, 10, -3 }, { 6429, 10, -4 }, { 20843, 10, -4 }, { -21973, 10, -4 }, { 21007, 10, -4 }, { -21841, 10, -4 }, { -1504, 10, -4 }, { 4781, 10, -4 }, { -3542, 10, -4 }, { -12809, 10, -4 }, { 3711, 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 "0432BB9F00000001" }, { 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 { 405596, 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 { 30505, 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 { "10646746 165 18337670819960269508", "11401426 45 15719389555341333735", "12173636 292 18264200331752332757", "12186901 62 18343300340489102236", "12236239 1 17385723586890936995", "12403814 3 18131346436283838877", "13081056 2 18272087214821687136", "13296909 8 18187082828174359645", "13675066 3 18060411409743454314", "13760787 5 16200430260812391456", "14289901 80 18333452036588132562", "15209294 21 17604429579144039900", "15309172 13 16415761929210340919", "15375462 6 18412825759369497006", "17349148 13 16660365908770176482", "18186145 218 16630232671935513346", "19026448 4 18341051826604979958", "19026448 5 18187080603486678194", "19433438 28 18413666916246313168", "200 152 15140679198311014523", "20510252 161 18339644439073888689", "20645477 56 18337395911909465589", "20645477 70 17131560427675349966", "21339142 149 17967542259140125089", "21652331 79 18341609356294154584", "22094290 60 18411139125554024169", "22182937 141 18128541453220441121", "2297311 6 18411429413819463695", "23402539 116 18408881854469124751", "23419403 2 15878955381664201938", "23493267 7 18200872864070195538", "23557571 272 18341901766004289485", "23559900 14 18126280849108485266", "3286 77 18259981604806042740", "4175511 318 17917988365161143252", "633830 44 14836398147106120234" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 31753, 10, -2 }, { 903, 10, -2 }, { 177, 10, -2 }, { 105, 10, -2 }, { 633, 10, -2 }, { 116, 10, -2 }, { -1, 10, -2 }, { 8, 10, -2 }, { 14, 10, -2 }, { -174, 10, -2 }, { -7, 10, -2 }, { 28, 10, -2 }, { -4, 10, -2 }, { 65, 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 { 648408, 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 { 1853, 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, 16, 2, 15, 11, 5, 8, 18, 7, 12, 6, 17, 13, 3, 14, 4, 9, 10 } } } } }, 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 { "19", "1 -0.65", "10 0.03", "11 -0.15", "12 -0.15", "13 -0.01", "14 -0.29", "15 0.71", "16 0.14", "2 -0.57", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "30 0.15", "34 0.5", "4 0.14", "5 -0.14", "8 -0.15", "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 { 4, 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 { "6", "1 1 acceptor", "1 16 hydrophobe", "1 2 acceptor", "3 1 2 15 anion", "3 3 6 7 hydrophobe", "6 5 8 9 10 11 12 rings" } } }, count { heavy-atom 16, 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 1 } } }