PC-Compounds ::= { { id { id cid 54692914 }, 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, 35, 36, 37, 38, 39, 40, 41 }, element { s, o, o, o, n, n, n, n, c, c, c, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 13, 13, 14, 15, 15, 16, 17, 18, 18, 19, 21, 21, 21, 21, 23, 23, 23, 25, 25, 25 }, aid2 { 22, 24, 16, 33, 14, 20, 9, 10, 14, 20, 22, 34, 8, 22, 24, 12, 13, 11, 26, 27, 12, 28, 29, 15, 16, 18, 17, 19, 30, 17, 20, 19, 31, 32, 23, 24, 35, 36, 25, 37, 38, 39, 40, 41 }, order { single, single, single, single, double, double, single, single, single, single, single, single, single, double, double, double, single, single, single, single, single, single, single, single, single, double, single, double, single, double, single, single, single, single, single, single, single, 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, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41 }, conformers { { x { { -3636, 10, -3 }, { 7818, 10, -4 }, { 13371, 10, -4 }, { -6247, 10, -4 }, { 30813, 10, -4 }, { -13405, 10, -4 }, { -34876, 10, -4 }, { -48377, 10, -4 }, { 35782, 10, -4 }, { 41258, 10, -4 }, { 53691, 10, -4 }, { 48935, 10, -4 }, { 2843, 10, -3 }, { 18004, 10, -4 }, { 55529, 10, -4 }, { 14569, 10, -4 }, { 966, 10, -3 }, { 35141, 10, -4 }, { 4854, 10, -3 }, { -4215, 10, -4 }, { -63804, 10, -4 }, { -27507, 10, -4 }, { -71204, 10, -4 }, { -5053, 10, -3 }, { -85017, 10, -4 }, { 37598, 10, -4 }, { 43233, 10, -4 }, { 56484, 10, -4 }, { 62151, 10, -4 }, { 6581, 10, -3 }, { 30375, 10, -4 }, { 53525, 10, -4 }, { 11009, 10, -4 }, { -10073, 10, -4 }, { -63036, 10, -4 }, { -6987, 10, -3 }, { -65277, 10, -4 }, { -72197, 10, -4 }, { -91319, 10, -4 }, { -84355, 10, -4 }, { -89944, 10, -4 } }, y { { 10363, 10, -4 }, { 19017, 10, -4 }, { -27113, 10, -4 }, { -1577, 10, -3 }, { -12337, 10, -4 }, { 87, 10, -4 }, { -7466, 10, -4 }, { -4934, 10, -4 }, { 538, 10, -4 }, { -20964, 10, -4 }, { -12031, 10, -4 }, { 1324, 10, -4 }, { 11113, 10, -4 }, { -15779, 10, -4 }, { 13415, 10, -4 }, { 8072, 10, -4 }, { -4464, 10, -4 }, { 23357, 10, -4 }, { 24467, 10, -4 }, { -7441, 10, -4 }, { 9103, 10, -4 }, { -157, 10, -4 }, { -769, 10, -4 }, { 4166, 10, -4 }, { 4205, 10, -4 }, { -25274, 10, -4 }, { -29179, 10, -4 }, { -11697, 10, -4 }, { -15606, 10, -4 }, { 14414, 10, -4 }, { 32309, 10, -4 }, { 34113, 10, -4 }, { 27085, 10, -4 }, { 6597, 10, -4 }, { 18844, 10, -4 }, { 10783, 10, -4 }, { -2493, 10, -4 }, { -1048, 10, -3 }, { 5668, 10, -4 }, { 13722, 10, -4 }, { -3058, 10, -4 } }, z { { -6771, 10, -4 }, { 11425, 10, -4 }, { -1415, 10, -4 }, { 18083, 10, -4 }, { -3919, 10, -4 }, { 221, 10, -3 }, { 11575, 10, -4 }, { 9907, 10, -4 }, { -2585, 10, -4 }, { -9573, 10, -4 }, { -11725, 10, -4 }, { -6931, 10, -4 }, { 2449, 10, -4 }, { -323, 10, -4 }, { -6342, 10, -4 }, { 6508, 10, -4 }, { 5239, 10, -4 }, { 3038, 10, -4 }, { -1318, 10, -4 }, { 9327, 10, -4 }, { -3527, 10, -4 }, { 3485, 10, -4 }, { -12756, 10, -4 }, { 647, 10, -4 }, { -16709, 10, -4 }, { -18956, 10, -4 }, { -2599, 10, -4 }, { -223, 10, -2 }, { -5777, 10, -4 }, { -964, 10, -3 }, { 6933, 10, -4 }, { -721, 10, -4 }, { 7085, 10, -4 }, { -4863, 10, -4 }, { -8518, 10, -4 }, { 5464, 10, -4 }, { -21825, 10, -4 }, { -775, 10, -3 }, { -7879, 10, -4 }, { -22076, 10, -4 }, { -23247, 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 "03428C3200000002" }, { 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 { 653814, 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 { 50953, 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 { "10299344 5 17632858625618227823", "10411042 1 17979923710006650750", "10693767 8 17845099459214327894", "12236239 1 16988850453465319139", "12403259 415 18187660127323288571", "12730499 353 18334301958897367243", "12838862 33 18271523200402419000", "13402501 40 18259987093136294261", "13627175 4 15984523638829504407", "13668630 136 16774081760907036261", "13685833 64 11743840279047296269", "14117953 113 18339087086107153732", "14528608 73 18412261744506785879", "14681490 219 18341891870885429833", "15003188 100 18335982047156235517", "15183329 4 18131070416379889033", "15475509 35 12823027361559636196", "15475509 84 12396563140383822598", "16988056 13 18341325703669623433", "1813 80 14045744811402773490", "20157964 124 18411419518188426742", "20554085 129 16660357083097758177", "20612939 158 18343026583716224728", "20645477 70 18201170888305042142", "21033648 29 17749395900593246296", "21130935 74 8574708010251733741", "21150785 3 16988560234025124181", "21521239 73 18131914853445960303", "221357 26 18413105035481694765", "22289505 5 18411422800092372388", "23081809 10 17417819426638280899", "23424782 7 18334860571846520339", "23522609 53 17345497980006937881", "23559900 14 18409165550186721913", "255183 451 17698734610155326582", "29717793 49 17703797985158290388", "312425 54 9151168779913991381", "335352 9 18413113858172241558", "3472631 163 16950569920999189733", "3663271 9 11674886585134232165", "4073 2 18187370969056527171", "4098825 35 18271526387009637721", "46194498 28 18342738472925384597", "465052 167 9655585093405812360", "495365 180 18059292175763116024", "59682541 52 18272646818974265303", "59755656 215 18187364307482772141", "6327066 14 18122063363254977628" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 48081, 10, -2 }, { 1831, 10, -2 }, { 222, 10, -2 }, { 125, 10, -2 }, { 351, 10, -1 }, { 2, 10, -2 }, { 1, 10, -2 }, { -426, 10, -2 }, { -1008, 10, -2 }, { -387, 10, -2 }, { 1, 10, -2 }, { 11, 10, -1 }, { 24, 10, -2 }, { 123, 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 { 1042043, 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 { 2657, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 2, 17, 24, 25, 16, 11, 18, 26, 23, 15, 22, 4, 10, 20, 13, 21, 6, 5, 9, 12, 7, 8, 19, 14, 1, 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 { "28", "1 -0.08", "10 0.3", "11 0.14", "12 -0.14", "13 0.03", "14 0.62", "15 -0.15", "16 0.05", "17 0.03", "18 -0.15", "19 -0.15", "2 -0.53", "20 0.62", "21 0.18", "22 0.44", "24 0.2", "3 -0.57", "30 0.15", "31 0.15", "32 0.15", "33 0.45", "34 0.37", "4 -0.57", "5 -0.48", "6 -0.49", "7 -0.34", "8 -0.34", "9 0.12" } }, { 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 { 54, 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 { "10", "1 2 donor", "1 25 hydrophobe", "1 3 acceptor", "1 4 acceptor", "1 6 donor", "1 8 acceptor", "5 1 7 8 22 24 rings", "5 5 9 10 11 12 rings", "6 5 9 13 14 16 17 rings", "6 9 12 13 15 18 19 rings" } } }, count { heavy-atom 25, 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 11 } } }