PC-Compounds ::= { { id { id cid 70691676 }, 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, 48, 49 }, element { s, o, o, o, o, o, o, n, n, n, n, 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, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 3, 3, 4, 4, 5, 8, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 15, 16, 17, 17, 18, 18, 19, 20, 21, 23, 23, 23, 24, 25, 25, 25, 26, 26, 26, 27, 27, 27 }, aid2 { 5, 6, 7, 13, 16, 17, 14, 34, 15, 35, 18, 16, 19, 20, 20, 21, 19, 24, 22, 23, 37, 22, 24, 45, 46, 15, 16, 28, 17, 29, 30, 18, 31, 32, 33, 21, 36, 22, 25, 38, 39, 40, 26, 41, 42, 27, 43, 44, 47, 48, 49 }, order { single, double, double, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 14, above 3, top 16, bottom 15, below 28, parity counterclockwise, type tetrahedral }, tetrahedral { center 15, above 4, top 14, bottom 17, below 29, parity clockwise, type tetrahedral }, tetrahedral { center 16, above 2, top 8, bottom 14, below 30, parity clockwise, type tetrahedral }, tetrahedral { center 17, above 2, top 15, bottom 18, below 31, parity clockwise, 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, 48, 49 }, conformers { { x { { 47787, 10, -4 }, { 25728, 10, -4 }, { 15438, 10, -4 }, { 38492, 10, -4 }, { 43722, 10, -4 }, { 60994, 10, -4 }, { 36575, 10, -4 }, { 2482, 10, -4 }, { -11386, 10, -4 }, { -13654, 10, -4 }, { -41559, 10, -4 }, { -36535, 10, -4 }, { 48888, 10, -4 }, { 21148, 10, -4 }, { 3593, 10, -3 }, { 15462, 10, -4 }, { 38225, 10, -4 }, { 4192, 10, -3 }, { -10142, 10, -4 }, { 1216, 10, -4 }, { -18593, 10, -4 }, { -32261, 10, -4 }, { -55734, 10, -4 }, { -27105, 10, -4 }, { -63173, 10, -4 }, { -78379, 10, -4 }, { -85484, 10, -4 }, { 19546, 10, -4 }, { 4226, 10, -3 }, { 13247, 10, -4 }, { 45728, 10, -4 }, { 33961, 10, -4 }, { 51197, 10, -4 }, { 2036, 10, -3 }, { 47992, 10, -4 }, { 9753, 10, -4 }, { -37863, 10, -4 }, { -58576, 10, -4 }, { -58745, 10, -4 }, { -30883, 10, -4 }, { -60322, 10, -4 }, { -60016, 10, -4 }, { -81672, 10, -4 }, { -81262, 10, -4 }, { 40098, 10, -4 }, { 56669, 10, -4 }, { -8303, 10, -3 }, { -9633, 10, -3 }, { -82644, 10, -4 } }, y { { 28988, 10, -4 }, { -6753, 10, -4 }, { -32258, 10, -4 }, { -32959, 10, -4 }, { 14062, 10, -4 }, { 28292, 10, -4 }, { 34022, 10, -4 }, { -7519, 10, -4 }, { 9602, 10, -4 }, { -2542, 10, -3 }, { 5849, 10, -4 }, { -17142, 10, -4 }, { 38395, 10, -4 }, { -20036, 10, -4 }, { -21178, 10, -4 }, { -15071, 10, -4 }, { -9132, 10, -4 }, { 3481, 10, -4 }, { -12677, 10, -4 }, { 5889, 10, -4 }, { -1904, 10, -4 }, { -4487, 10, -4 }, { 3756, 10, -4 }, { -26682, 10, -4 }, { 16945, 10, -4 }, { 15276, 10, -4 }, { 28662, 10, -4 }, { -12587, 10, -4 }, { -21507, 10, -4 }, { -23225, 10, -4 }, { -11076, 10, -4 }, { 6316, 10, -4 }, { 1946, 10, -4 }, { -35212, 10, -4 }, { -33069, 10, -4 }, { 12436, 10, -4 }, { 15137, 10, -4 }, { -3217, 10, -4 }, { -709, 10, -4 }, { -36694, 10, -4 }, { 21397, 10, -4 }, { 2404, 10, -3 }, { 862, 10, -3 }, { 10585, 10, -4 }, { 40171, 10, -4 }, { 36217, 10, -4 }, { 33506, 10, -4 }, { 27246, 10, -4 }, { 35412, 10, -4 } }, z { { -791, 10, -4 }, { 9873, 10, -4 }, { -13399, 10, -4 }, { 1613, 10, -4 }, { 4577, 10, -4 }, { -6771, 10, -4 }, { -8518, 10, -4 }, { 247, 10, -3 }, { -917, 10, -4 }, { 55, 10, -2 }, { -742, 10, -4 }, { 3589, 10, -4 }, { 13502, 10, -4 }, { -9171, 10, -4 }, { -602, 10, -3 }, { 4081, 10, -4 }, { 3017, 10, -4 }, { -4671, 10, -4 }, { 321, 10, -3 }, { -2, 10, -3 }, { 1081, 10, -4 }, { 1327, 10, -4 }, { -596, 10, -4 }, { 5507, 10, -4 }, { -2517, 10, -4 }, { -1965, 10, -4 }, { -325, 10, -3 }, { -17062, 10, -4 }, { -14934, 10, -4 }, { 11072, 10, -4 }, { 10765, 10, -4 }, { -1164, 10, -3 }, { -10284, 10, -4 }, { -21247, 10, -4 }, { 3689, 10, -4 }, { -1113, 10, -4 }, { -2455, 10, -4 }, { -8568, 10, -4 }, { 8958, 10, -4 }, { 7289, 10, -4 }, { -12135, 10, -4 }, { 5243, 10, -4 }, { -10026, 10, -4 }, { 7513, 10, -4 }, { 18531, 10, -4 }, { 19858, 10, -4 }, { -12755, 10, -4 }, { -2859, 10, -4 }, { 4886, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "0436AB5C00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 494065, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 86906, 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 { "10050765 1 18409167744757131163", "10411042 1 17761773962435247642", "10673678 19 18342741840332945553", "10835480 77 18409728465653687109", "11135609 127 18343011186338005469", "12741549 16 17843671172329494090", "12925494 130 18338232786197739049", "13540713 4 18263945348066072531", "14117953 113 18342459201841870518", "14790565 3 17978234082176492116", "15840311 113 18335704889328604309", "17980427 23 17750796738763506846", "19427546 62 18411699889380381998", "20715895 44 18410011026613376488", "21304253 335 18187651335556752453", "21315764 268 18189049798826511789", "21521721 280 18410579449357440201", "21859007 373 17386836228450398925", "23559900 14 18411700946517349682", "335352 9 18265617589140103326", "3411729 13 18334293193074831184", "3472631 163 18409166606421654927", "397830 11 18114196258915651313", "4073 2 18259988202007886347", "4340502 62 15864361186404301259", "44555599 121 18058173826404070361", "465052 167 8286199457087936809", "5104073 3 18040996271415710619", "6898599 12 18271803592551376063" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 49439, 10, -2 }, { 1793, 10, -2 }, { 453, 10, -2 }, { 87, 10, -2 }, { 33, 10, 0 }, { 202, 10, -2 }, { 2, 10, -2 }, { 2058, 10, -2 }, { 175, 10, -2 }, { -589, 10, -2 }, { 12, 10, -2 }, { -7, 10, -1 }, { 0, 10, 0 }, { 136, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1022977, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2852, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 51, 85, 69, 83, 79, 30, 56, 80, 32, 71, 88, 95, 75, 49, 61, 18, 37, 57, 73, 92, 45, 66, 40, 50, 78, 53, 81, 91, 44, 46, 74, 20, 55, 59, 13, 43, 90, 25, 54, 10, 11, 64, 82, 76, 84, 28, 65, 22, 86, 31, 63, 42, 94, 58, 16, 38, 35, 5, 17, 33, 62, 36, 34, 24, 89, 77, 70, 19, 4, 41, 7, 29, 93, 9, 21, 14, 96, 26, 39, 6, 72, 52, 68, 2, 23, 48, 12, 27, 3, 87, 60, 47, 8, 15, 67 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "31", "1 1.62", "10 -0.57", "11 -0.87", "12 -0.62", "13 -0.98", "14 0.28", "15 0.28", "16 0.54", "17 0.28", "18 0.28", "19 0.11", "2 -0.56", "20 0.04", "21 0.23", "22 0.41", "23 0.37", "24 0.47", "3 -0.68", "34 0.4", "35 0.4", "36 0.15", "37 0.4", "4 -0.68", "40 0.15", "45 0.42", "46 0.42", "5 -0.46", "6 -0.65", "7 -0.65", "8 0.05", "9 -0.57" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.9.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 9, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value slist { "17", "1 11 cation", "1 11 donor", "1 13 donor", "1 2 acceptor", "1 27 hydrophobe", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 4 donor", "1 6 acceptor", "1 7 acceptor", "3 10 12 24 cation", "3 8 10 19 cation", "3 8 9 20 cation", "5 2 14 15 16 17 rings", "5 8 9 19 20 21 rings", "6 10 12 19 21 22 24 rings" } } }, count { heavy-atom 27, atom-chiral 4, atom-chiral-def 4, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }