PC-Compounds ::= { { id { id cid 53383516 }, 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, 50, 51, 52, 53, 54, 55, 56 }, element { o, o, n, n, n, n, c, c, c, c, c, c, c, 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, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 10, 10, 10, 11, 11, 12, 13, 13, 14, 15, 15, 16, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 25, 25, 26, 27, 27, 28, 29, 29, 30, 30, 31, 31, 32, 33, 33, 34 }, aid2 { 12, 24, 34, 7, 11, 12, 9, 15, 40, 9, 16, 14, 17, 8, 9, 35, 10, 36, 37, 13, 38, 39, 14, 18, 17, 21, 22, 19, 16, 20, 23, 24, 25, 41, 26, 42, 27, 43, 29, 44, 30, 45, 28, 46, 31, 26, 47, 48, 28, 49, 50, 32, 51, 32, 52, 33, 53, 54, 34, 55, 56 }, order { double, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, double, single, double, single, double, double, single, single, single, single, single, single, single, single, single, double, single, single, single, double, double, single, single, double, single, single, double, single, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 7, above 3, top 8, bottom 9, below 35, 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, 48, 49, 50, 51, 52, 53, 54, 55, 56 }, conformers { { x { { 12152, 10, -4 }, { 33405, 10, -4 }, { 11257, 10, -4 }, { -14318, 10, -4 }, { -14867, 10, -4 }, { 3882, 10, -3 }, { -2996, 10, -4 }, { -5511, 10, -4 }, { -10759, 10, -4 }, { -17527, 10, -4 }, { 18394, 10, -4 }, { 17594, 10, -4 }, { -31034, 10, -4 }, { 32007, 10, -4 }, { -21181, 10, -4 }, { -21388, 10, -4 }, { 32488, 10, -4 }, { 12271, 10, -4 }, { 39289, 10, -4 }, { -27044, 10, -4 }, { -36458, 10, -4 }, { -38107, 10, -4 }, { -27784, 10, -4 }, { 40164, 10, -4 }, { 19619, 10, -4 }, { 33132, 10, -4 }, { -33365, 10, -4 }, { -33739, 10, -4 }, { -48957, 10, -4 }, { -50605, 10, -4 }, { 53506, 10, -4 }, { -56031, 10, -4 }, { 55043, 10, -4 }, { 4253, 10, -3 }, { -687, 10, -3 }, { -6576, 10, -4 }, { 3272, 10, -4 }, { -17421, 10, -4 }, { -16235, 10, -4 }, { -12267, 10, -4 }, { 1865, 10, -4 }, { 49881, 10, -4 }, { -26742, 10, -4 }, { -31111, 10, -4 }, { -33974, 10, -4 }, { -28132, 10, -4 }, { 14778, 10, -4 }, { 38873, 10, -4 }, { -38074, 10, -4 }, { -38729, 10, -4 }, { -53182, 10, -4 }, { -56109, 10, -4 }, { 61215, 10, -4 }, { -65759, 10, -4 }, { 6413, 10, -3 }, { 38659, 10, -4 } }, y { { -12712, 10, -4 }, { -2529, 10, -3 }, { 8878, 10, -4 }, { 1271, 10, -4 }, { -11697, 10, -4 }, { 5703, 10, -4 }, { 10511, 10, -4 }, { 11116, 10, -4 }, { -227, 10, -4 }, { 19742, 10, -4 }, { 19154, 10, -4 }, { -2935, 10, -4 }, { 14529, 10, -4 }, { 17184, 10, -4 }, { -9981, 10, -4 }, { -1792, 10, -3 }, { -3668, 10, -4 }, { 31048, 10, -4 }, { 27057, 10, -4 }, { -13779, 10, -4 }, { 18311, 10, -4 }, { 5924, 10, -4 }, { -30424, 10, -4 }, { -15461, 10, -4 }, { 40813, 10, -4 }, { 38816, 10, -4 }, { -26254, 10, -4 }, { -34444, 10, -4 }, { 13489, 10, -4 }, { 1102, 10, -4 }, { -18645, 10, -4 }, { 4884, 10, -4 }, { -3124, 10, -3 }, { -34854, 10, -4 }, { 19849, 10, -4 }, { 1051, 10, -4 }, { 15574, 10, -4 }, { 20758, 10, -4 }, { 29962, 10, -4 }, { 9242, 10, -4 }, { 33559, 10, -4 }, { 25613, 10, -4 }, { -7404, 10, -4 }, { 25076, 10, -4 }, { 2882, 10, -4 }, { -36856, 10, -4 }, { 49978, 10, -4 }, { 46395, 10, -4 }, { -29632, 10, -4 }, { -44087, 10, -4 }, { 16438, 10, -4 }, { -5607, 10, -4 }, { -12689, 10, -4 }, { 1124, 10, -4 }, { -36968, 10, -4 }, { -43447, 10, -4 } }, z { { 10303, 10, -4 }, { 13804, 10, -4 }, { 1538, 10, -4 }, { -16267, 10, -4 }, { 1775, 10, -4 }, { -363, 10, -3 }, { 4163, 10, -4 }, { 19383, 10, -4 }, { -3153, 10, -4 }, { 2359, 10, -3 }, { -5215, 10, -4 }, { 531, 10, -3 }, { 19386, 10, -4 }, { -7782, 10, -4 }, { -20055, 10, -4 }, { -8621, 10, -4 }, { 2667, 10, -4 }, { -9487, 10, -4 }, { -14575, 10, -4 }, { -32132, 10, -4 }, { 7105, 10, -4 }, { 2778, 10, -3 }, { -9082, 10, -4 }, { 7293, 10, -4 }, { -16236, 10, -4 }, { -18795, 10, -4 }, { -32411, 10, -4 }, { -21103, 10, -4 }, { 3217, 10, -4 }, { 23895, 10, -4 }, { 6251, 10, -4 }, { 11612, 10, -4 }, { 12522, 10, -4 }, { 16951, 10, -4 }, { 221, 10, -4 }, { 23618, 10, -4 }, { 24257, 10, -4 }, { 34525, 10, -4 }, { 19787, 10, -4 }, { -22145, 10, -4 }, { -7938, 10, -4 }, { -16585, 10, -4 }, { -40895, 10, -4 }, { 494, 10, -4 }, { 3736, 10, -3 }, { -347, 10, -4 }, { -19484, 10, -4 }, { -24038, 10, -4 }, { -41611, 10, -4 }, { -21628, 10, -4 }, { -6343, 10, -4 }, { 30425, 10, -4 }, { 1569, 10, -4 }, { 8584, 10, -4 }, { 13671, 10, -4 }, { 22229, 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 "032E915C00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 837614, 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 { 5598, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10190108 129 17542815417504117819", "10369192 42 16736106970215319132", "10622 236 18270100426932566487", "11049842 53 17632031774940268078", "11135926 11 18041561451395914516", "11421498 54 17766282359213228463", "11445158 3 18187654586979325527", "11578080 2 17983540136345792312", "12160290 23 17418376926404966429", "12422481 6 17770217154994640842", "12553582 1 18188208677158857466", "12633046 712 17822019683222415267", "12788726 201 17843689004743900575", "13009979 54 18273205409451692654", "133893 2 18188202217079423780", "13540713 5 18342456001416092439", "13583140 156 18043836344637249481", "13726171 33 17129043825325881665", "13782708 43 16515695411387434490", "14955137 171 18115595816426007930", "15021287 119 18335419019650627763", "15131766 46 18043539527821424245", "15320294 125 18130782305367807799", "15328829 1 18343029903921350736", "15484559 13 15520366565393860708", "15842332 3 18342177825121828206", "16728300 4 18266459798594961851", "17818456 19 18060422386983485259", "1813 80 18120386367377037882", "19319366 153 18121523485048199576", "20505436 4 17981926138879916568", "20600515 1 16702299040101374760", "21033648 29 17842537566428844504", "22440779 20 16516828943583166805", "244849 19 17095514102224697076", "25147074 1 18343021133355266342", "266924 1 18269557315347909453", "44880168 125 17698433335616828982", "46194498 28 16154005594660233646", "50150288 127 17769410366868186299", "508180 173 17682638932133707629", "513202 73 17541945282826398666", "563151 97 18119813775038265620", "57527358 35 18041295330748342009", "57527452 28 17342344447493644197", "5912855 24 18194690495166794747" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 66804, 10, -2 }, { 1127, 10, -2 }, { 489, 10, -2 }, { 305, 10, -2 }, { 202, 10, -2 }, { 12, 10, -2 }, { 88, 10, -2 }, { 431, 10, -2 }, { -401, 10, -2 }, { 451, 10, -2 }, { 235, 10, -2 }, { -328, 10, -2 }, { 77, 10, -2 }, { -786, 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 { 1500618, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3486, 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 { 1, 102, 54, 48, 11, 97, 31, 108, 33, 94, 41, 57, 79, 91, 105, 95, 90, 60, 92, 29, 101, 37, 22, 99, 110, 74, 63, 103, 76, 61, 53, 93, 65, 46, 96, 70, 30, 34, 77, 84, 55, 38, 78, 109, 69, 106, 47, 12, 98, 62, 23, 3, 44, 59, 100, 7, 45, 71, 49, 107, 24, 9, 13, 19, 72, 20, 10, 73, 85, 81, 82, 66, 14, 16, 51, 39, 75, 35, 89, 68, 86, 80, 43, 56, 25, 83, 6, 58, 32, 36, 88, 4, 64, 42, 28, 26, 67, 87, 27, 50, 8, 2, 40, 21, 5, 18, 104, 52, 17, 15 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "50", "1 -0.57", "10 0.14", "11 0.12", "12 0.63", "13 -0.14", "14 0.18", "15 -0.15", "16 0.23", "17 0.53", "18 -0.15", "19 -0.15", "2 -0.28", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 0.05", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.48", "30 -0.15", "31 -0.15", "32 -0.15", "33 -0.15", "34 -0.01", "4 0.03", "40 0.27", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.57", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "55 0.15", "56 0.15", "6 -0.63", "7 0.48", "9 0.01" } }, { 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 { 6, 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 { "11", "1 1 acceptor", "1 2 acceptor", "1 4 donor", "1 6 acceptor", "3 4 5 9 cation", "5 2 24 31 33 34 rings", "5 4 5 9 15 16 rings", "6 11 14 18 19 25 26 rings", "6 13 21 22 29 30 32 rings", "6 15 16 20 23 27 28 rings", "6 3 6 11 12 14 17 rings" } } }, count { heavy-atom 34, 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 1 } } }