PC-Compounds ::= { { id { id cid 53585172 }, 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 }, element { s, o, o, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 7, 8, 9, 9, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 17, 18, 18, 19, 19, 20, 21, 22, 22, 23, 23, 24 }, aid2 { 20, 24, 10, 17, 6, 10, 27, 8, 17, 30, 8, 11, 9, 10, 25, 26, 12, 13, 14, 15, 28, 16, 29, 18, 31, 19, 32, 16, 33, 34, 20, 21, 35, 21, 36, 22, 37, 23, 38, 24, 39, 40 }, order { single, single, double, double, single, single, single, single, single, single, single, double, single, single, single, single, double, double, single, single, single, single, single, single, single, double, single, double, single, single, single, double, single, single, single, double, single, single, single, double, 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 }, conformers { { x { { 24415, 10, -4 }, { -26554, 10, -4 }, { 43961, 10, -4 }, { -6047, 10, -4 }, { 21345, 10, -4 }, { 2596, 10, -4 }, { -25206, 10, -4 }, { 16004, 10, -4 }, { -3638, 10, -3 }, { -19571, 10, -4 }, { -2501, 10, -4 }, { 24315, 10, -4 }, { -4956, 10, -3 }, { -33648, 10, -4 }, { 581, 10, -3 }, { 19218, 10, -4 }, { 34551, 10, -4 }, { -6001, 10, -3 }, { -44094, 10, -4 }, { 37239, 10, -4 }, { -57277, 10, -4 }, { 49084, 10, -4 }, { 47611, 10, -4 }, { 34697, 10, -4 }, { -28633, 10, -4 }, { -17365, 10, -4 }, { -1865, 10, -4 }, { -12723, 10, -4 }, { 34765, 10, -4 }, { 14964, 10, -4 }, { -51824, 10, -4 }, { -23417, 10, -4 }, { 1855, 10, -4 }, { 25673, 10, -4 }, { -70273, 10, -4 }, { -41967, 10, -4 }, { -65411, 10, -4 }, { 58401, 10, -4 }, { 55614, 10, -4 }, { 3081, 10, -3 } }, y { { -25289, 10, -4 }, { 19334, 10, -4 }, { 6515, 10, -4 }, { 8327, 10, -4 }, { 3421, 10, -4 }, { 1878, 10, -3 }, { -4405, 10, -4 }, { 16303, 10, -4 }, { -9033, 10, -4 }, { 9246, 10, -4 }, { 31721, 10, -4 }, { 26766, 10, -4 }, { -5837, 10, -4 }, { -16559, 10, -4 }, { 42185, 10, -4 }, { 39707, 10, -4 }, { -611, 10, -4 }, { -10168, 10, -4 }, { -2089, 10, -3 }, { -1507, 10, -3 }, { -17695, 10, -4 }, { -2196, 10, -3 }, { -3581, 10, -3 }, { -38979, 10, -4 }, { -3591, 10, -4 }, { -12072, 10, -4 }, { -884, 10, -4 }, { 34518, 10, -4 }, { 25745, 10, -4 }, { -3936, 10, -4 }, { 35, 10, -4 }, { -19095, 10, -4 }, { 52267, 10, -4 }, { 47863, 10, -4 }, { -7676, 10, -4 }, { -26747, 10, -4 }, { -21066, 10, -4 }, { -17361, 10, -4 }, { -4308, 10, -3 }, { -48679, 10, -4 } }, z { { 4648, 10, -4 }, { 8957, 10, -4 }, { -5768, 10, -4 }, { 5836, 10, -4 }, { -156, 10, -4 }, { 18, 10, -2 }, { 12895, 10, -4 }, { -114, 10, -3 }, { 4167, 10, -4 }, { 9029, 10, -4 }, { 739, 10, -4 }, { -5143, 10, -4 }, { 7426, 10, -4 }, { -7253, 10, -4 }, { -3264, 10, -4 }, { -6205, 10, -4 }, { -2442, 10, -4 }, { -738, 10, -4 }, { -15416, 10, -4 }, { -288, 10, -4 }, { -12158, 10, -4 }, { -171, 10, -3 }, { 129, 10, -3 }, { 4893, 10, -4 }, { 23297, 10, -4 }, { 13141, 10, -4 }, { 6423, 10, -4 }, { 2815, 10, -4 }, { -7669, 10, -4 }, { 2662, 10, -4 }, { 16287, 10, -4 }, { -9906, 10, -4 }, { -4098, 10, -4 }, { -9336, 10, -4 }, { 1796, 10, -4 }, { -24312, 10, -4 }, { -18516, 10, -4 }, { -4753, 10, -4 }, { 831, 10, -4 }, { 7657, 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 "0331A51400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 685478, 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 { 35525, 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 { "10622 236 17916007131682932431", "11069576 57 18336831986892681372", "11103572 155 18051129492071858823", "11135609 149 18266150938352331613", "11552529 35 17984140358145850640", "11719270 70 18121776394677361832", "11720765 8 18269255976744216317", "12107183 9 18270411482166221945", "12293681 25 18120621731158253804", "12553582 1 18263380147781052338", "13004483 165 18339637820049257035", "13533116 47 18340205323390691999", "13631057 29 18267590113959805442", "13690498 29 17978249166349796462", "138480 1 18409172125359320962", "13911987 19 17899439720650994996", "13955234 65 18125162881663406041", "14114206 34 17314803892634693968", "14117953 113 18128256675756238775", "14429380 30 18263366902245252202", "1454969 45 18410012178751509616", "14681490 219 18334574611874010571", "14767858 380 18261976106377755126", "14844126 61 17613721419040351610", "14910700 183 18195510718689327184", "15250474 111 17985825059131451879", "15352361 1 18337676304327545058", "15420108 30 17477776676280849169", "16989713 51 18052258393801684214", "17138139 8 17053858223964961487", "17818456 19 17988376866742731513", "19315092 285 17917986187855415338", "19319366 153 17766556137850988597", "20028762 73 18199470038459134204", "20511986 3 17774152556461056597", "20645477 70 18116433837433385649", "20775530 9 18336268916722561986", "21049683 118 14760176582781942075", "21133410 171 17320376204516896339", "21478907 32 18337391513525175512", "23559900 14 18192712460821001385", "3004659 81 17916877931837695949", "314194 84 18410583910847278786", "3421961 26 18411138060618685632", "3459 83 18340761556215975965", "3882209 13 17465910814885892474", "444735 79 11022669558891684117", "46194498 28 17530964747597916957", "463206 1 18335708255628441827", "5309563 4 18338517439402450918", "563151 97 18194418902662483985", "56633871 153 18052832346695478347", "59682541 52 18264755718922616895", "613672 6 18333452036694160818", "70251023 43 18408884075057089009" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 47606, 10, -2 }, { 1247, 10, -2 }, { 565, 10, -2 }, { 104, 10, -2 }, { 1062, 10, -2 }, { 302, 10, -2 }, { 7, 10, -2 }, { -1422, 10, -2 }, { 21, 10, -1 }, { -69, 10, -1 }, { 66, 10, -2 }, { 117, 10, -2 }, { -26, 10, -2 }, { -209, 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 { 1015839, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2628, 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, 108, 51, 113, 14, 69, 88, 124, 103, 23, 64, 82, 42, 83, 138, 11, 105, 110, 73, 128, 12, 112, 61, 106, 104, 131, 91, 19, 86, 130, 35, 101, 109, 121, 98, 102, 84, 116, 49, 9, 97, 94, 74, 126, 81, 68, 13, 27, 141, 60, 125, 85, 41, 118, 114, 93, 59, 71, 111, 144, 139, 80, 90, 44, 119, 95, 7, 89, 17, 47, 75, 120, 31, 78, 43, 122, 2, 57, 135, 53, 140, 117, 87, 129, 36, 48, 143, 55, 107, 39, 100, 54, 22, 67, 52, 136, 115, 63, 50, 34, 56, 79, 32, 46, 65, 45, 132, 24, 77, 142, 38, 58, 96, 70, 21, 18, 134, 29, 10, 76, 30, 133, 25, 26, 62, 4, 72, 137, 33, 127, 28, 37, 20, 92, 3, 99, 6, 8, 123, 66, 40, 16, 15, 5 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "38", "1 -0.08", "10 0.57", "11 -0.15", "12 -0.15", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 0.71", "18 -0.15", "19 -0.15", "2 -0.57", "20 -0.05", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.11", "27 0.37", "28 0.15", "29 0.15", "3 -0.57", "30 0.37", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.55", "40 0.15", "5 -0.55", "6 0.12", "7 0.2", "8 0.12", "9 -0.14" } }, { 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 { 7, 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 { "7", "1 2 acceptor", "1 3 acceptor", "1 4 donor", "1 5 donor", "5 1 20 22 23 24 rings", "6 6 8 11 12 15 16 rings", "6 9 13 14 18 19 21 rings" } } }, count { heavy-atom 24, 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 6 } } }