PC-Compounds ::= { { id { id cid 60417275 }, 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, 42, 43, 44, 45, 46, 47 }, element { o, o, n, n, n, c, c, c, c, 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, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 11, 11, 12, 13, 13, 13, 14, 14, 14, 15, 15, 17, 17, 18, 18, 19, 19, 20, 21, 21, 22, 23, 23, 24, 24, 25, 25, 26 }, aid2 { 10, 16, 6, 7, 10, 6, 11, 31, 16, 20, 41, 9, 27, 8, 28, 29, 13, 14, 30, 15, 16, 12, 12, 18, 19, 32, 33, 34, 35, 36, 37, 17, 38, 20, 23, 21, 39, 22, 40, 24, 22, 42, 43, 25, 44, 26, 45, 26, 46, 47 }, order { double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, double, single, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 6, above 3, top 4, bottom 9, below 27, parity any, type tetrahedral } }, 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, 42, 43, 44, 45, 46, 47 }, conformers { { x { { 31544, 10, -4 }, { -2206, 10, -4 }, { 116, 10, -2 }, { 12148, 10, -4 }, { -24716, 10, -4 }, { 5314, 10, -4 }, { 3873, 10, -4 }, { 2753, 10, -4 }, { -8924, 10, -4 }, { 25412, 10, -4 }, { 25925, 10, -4 }, { 32898, 10, -4 }, { 16679, 10, -4 }, { -5842, 10, -4 }, { -19172, 10, -4 }, { -11516, 10, -4 }, { -32982, 10, -4 }, { 33148, 10, -4 }, { 46838, 10, -4 }, { -35489, 10, -4 }, { 47031, 10, -4 }, { 53874, 10, -4 }, { -43698, 10, -4 }, { -48543, 10, -4 }, { -56767, 10, -4 }, { -59182, 10, -4 }, { 6057, 10, -4 }, { 8805, 10, -4 }, { -6033, 10, -4 }, { -1993, 10, -4 }, { 7669, 10, -4 }, { 22508, 10, -4 }, { 15867, 10, -4 }, { 2229, 10, -3 }, { -6779, 10, -4 }, { -15923, 10, -4 }, { -1499, 10, -4 }, { -1745, 10, -3 }, { 27976, 10, -4 }, { 52369, 10, -4 }, { -26788, 10, -4 }, { 52479, 10, -4 }, { 64673, 10, -4 }, { -42016, 10, -4 }, { -50531, 10, -4 }, { -65078, 10, -4 }, { -69365, 10, -4 } }, y { { 18022, 10, -4 }, { -1113, 10, -3 }, { 9242, 10, -4 }, { -13236, 10, -4 }, { -11151, 10, -4 }, { -474, 10, -4 }, { 20992, 10, -4 }, { 31368, 10, -4 }, { -3093, 10, -4 }, { 918, 10, -3 }, { -13512, 10, -4 }, { -2675, 10, -4 }, { 36154, 10, -4 }, { 43316, 10, -4 }, { -575, 10, -4 }, { -8776, 10, -4 }, { -3251, 10, -4 }, { -24954, 10, -4 }, { -3121, 10, -4 }, { -8544, 10, -4 }, { -25426, 10, -4 }, { -14489, 10, -4 }, { -652, 10, -4 }, { -11243, 10, -4 }, { -3342, 10, -4 }, { -8626, 10, -4 }, { 3873, 10, -4 }, { 25593, 10, -4 }, { 18048, 10, -4 }, { 26798, 10, -4 }, { -21148, 10, -4 }, { 2822, 10, -3 }, { 44207, 10, -4 }, { 40141, 10, -4 }, { 50522, 10, -4 }, { 40034, 10, -4 }, { 485, 10, -2 }, { 3541, 10, -4 }, { -3361, 10, -3 }, { 5236, 10, -4 }, { -14997, 10, -4 }, { -34332, 10, -4 }, { -14846, 10, -4 }, { 3464, 10, -4 }, { -15357, 10, -4 }, { -1315, 10, -4 }, { -10701, 10, -4 } }, z { { 11435, 10, -4 }, { 19012, 10, -4 }, { 3093, 10, -4 }, { -6114, 10, -4 }, { 14644, 10, -4 }, { -6029, 10, -4 }, { 7125, 10, -4 }, { -4101, 10, -4 }, { -2318, 10, -4 }, { 5495, 10, -4 }, { -477, 10, -3 }, { 665, 10, -4 }, { -8223, 10, -4 }, { 91, 10, -4 }, { -10612, 10, -4 }, { 11323, 10, -4 }, { -6672, 10, -4 }, { -8458, 10, -4 }, { 2063, 10, -4 }, { 6019, 10, -4 }, { -7088, 10, -4 }, { -1876, 10, -4 }, { -15266, 10, -4 }, { 10167, 10, -4 }, { -11146, 10, -4 }, { 1541, 10, -4 }, { -1608, 10, -3 }, { 15784, 10, -4 }, { 10694, 10, -4 }, { -12868, 10, -4 }, { -10616, 10, -4 }, { -12985, 10, -4 }, { -15618, 10, -4 }, { 291, 10, -4 }, { -8101, 10, -4 }, { 2835, 10, -4 }, { 8706, 10, -4 }, { -20508, 10, -4 }, { -12542, 10, -4 }, { 6262, 10, -4 }, { 23818, 10, -4 }, { -10079, 10, -4 }, { -787, 10, -4 }, { -25186, 10, -4 }, { 20025, 10, -4 }, { -1784, 10, -3 }, { 47, 10, -2 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "0399E4FB00000003" }, { 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 { 779031, 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 { 50798, 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 { 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"18785283 64 18045222897197598093", "200 152 17988641874318793931", "20511986 3 16988548100895467883", "20642791 13 18338234852271907640", "20832881 197 18186798058920647275", "21033650 10 16805887251900942508", "21267235 1 18130511830329973382", "21279426 13 18261664888404703901", "21285901 2 18410571743595261118", "21641784 216 18263383420868535508", "21703447 108 18266168428182464418", "221357 26 18334850607142221957", "22182313 1 18267560486758855332", "23175994 123 18335144184983227661", "23402539 116 18342178813154366179", "23536364 44 18116421549494983165", "23559900 14 18336264642976816723", "283562 15 18264773151667363122", "345986 75 17632010828242619786", "4015057 19 18338510976040925903", "46194498 28 18187924044811244965", "5104073 3 18057035806051720906", "5283173 99 18042401344138712180", "5969126 39 18340767023355565246", "59755656 520 8790594897487073016", "6086070 43 18115847686736375229", "70251023 43 18270402668455694482", "7495541 125 18261118525293148023", "81228 2 18263365789748209776", "9971528 1 18341607157101964209", "9981440 41 17260454294303460241" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 50839, 10, -2 }, { 1132, 10, -2 }, { 358, 10, -2 }, { 128, 10, -2 }, { 64, 10, -1 }, { 529, 10, -2 }, { -18, 10, -2 }, { -849, 10, -2 }, { 157, 10, -2 }, { -296, 10, -2 }, { 45, 10, -2 }, { 88, 10, -2 }, { -25, 10, -2 }, { 117, 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 { 1117623, 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 { 2714, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 3, 9, 14, 8, 16, 13, 12, 4, 15, 17, 10, 18, 6, 5, 7, 2, 11, 1 } } } } }, 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 { "34", "1 -0.57", "10 0.54", "11 0.1", "12 0.09", "15 -0.18", "16 0.62", "17 0.03", "18 -0.15", "19 -0.15", "2 -0.57", "20 0.12", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "3 -0.66", "31 0.4", "38 0.15", "39 0.15", "4 -0.87", "40 0.15", "41 0.37", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "5 -0.55", "6 0.81", "7 0.3", "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 { 36, 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 1 acceptor", "1 2 acceptor", "1 4 cation", "1 4 donor", "1 5 donor", "3 8 13 14 hydrophobe", "6 11 12 18 19 21 22 rings", "6 17 20 23 24 25 26 rings", "6 3 4 6 10 11 12 rings", "6 5 9 15 16 17 20 rings" } } }, count { heavy-atom 26, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 12 } } }