PC-Compounds ::= { { id { id cid 15925382 }, 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, 57, 58, 59, 60, 61 }, element { s, 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, 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, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 13, 14, 14, 15, 15, 15, 16, 16, 17, 17, 17, 18, 18, 19, 19, 20, 21, 22, 22, 23, 24, 25, 25, 26, 26, 27, 28, 28, 29, 29, 30 }, aid2 { 21, 24, 20, 7, 10, 11, 12, 18, 19, 6, 20, 51, 8, 9, 31, 12, 32, 33, 13, 34, 35, 14, 36, 37, 15, 38, 39, 16, 40, 41, 17, 42, 14, 43, 44, 45, 46, 16, 47, 48, 49, 50, 52, 53, 54, 21, 23, 24, 26, 22, 25, 23, 27, 55, 28, 27, 56, 29, 57, 58, 30, 59, 30, 60, 61 }, order { single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, double, single, single, double, double, single, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 12, above 4, top 7, bottom 17, below 42, 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, 57, 58, 59, 60, 61 }, conformers { { x { { -27401, 10, -4 }, { 37456, 10, -4 }, { -11996, 10, -4 }, { -15983, 10, -4 }, { 35087, 10, -4 }, { 48742, 10, -4 }, { -16868, 10, -4 }, { 57378, 10, -4 }, { 49816, 10, -4 }, { 2494, 10, -4 }, { -17638, 10, -4 }, { -10728, 10, -4 }, { 54952, 10, -4 }, { 49696, 10, -4 }, { 4703, 10, -4 }, { -8539, 10, -4 }, { -13815, 10, -4 }, { -659, 10, -3 }, { -29991, 10, -4 }, { 30251, 10, -4 }, { -10594, 10, -4 }, { 16277, 10, -4 }, { 7041, 10, -4 }, { -36312, 10, -4 }, { -1249, 10, -4 }, { -38174, 10, -4 }, { 12133, 10, -4 }, { -50198, 10, -4 }, { -51963, 10, -4 }, { -57986, 10, -4 }, { 52702, 10, -4 }, { -27775, 10, -4 }, { -14559, 10, -4 }, { 55117, 10, -4 }, { 67954, 10, -4 }, { 4179, 10, -3 }, { 59378, 10, -4 }, { 5947, 10, -4 }, { 8134, 10, -4 }, { -28048, 10, -4 }, { -17127, 10, -4 }, { 27, 10, -4 }, { 47499, 10, -4 }, { 64135, 10, -4 }, { 55784, 10, -4 }, { 39483, 10, -4 }, { 7051, 10, -4 }, { 1297, 10, -3 }, { -7302, 10, -4 }, { -12648, 10, -4 }, { 29113, 10, -4 }, { -19659, 10, -4 }, { -4207, 10, -4 }, { -17503, 10, -4 }, { 10456, 10, -4 }, { -4312, 10, -4 }, { -35189, 10, -4 }, { 19124, 10, -4 }, { -55106, 10, -4 }, { -57994, 10, -4 }, { -68703, 10, -4 } }, y { { 28278, 10, -4 }, { 31393, 10, -4 }, { -33156, 10, -4 }, { 3863, 10, -4 }, { 8329, 10, -4 }, { 5195, 10, -4 }, { -19658, 10, -4 }, { 3143, 10, -4 }, { -8227, 10, -4 }, { -34246, 10, -4 }, { -42894, 10, -4 }, { -9429, 10, -4 }, { -11361, 10, -4 }, { -18555, 10, -4 }, { -49274, 10, -4 }, { -54961, 10, -4 }, { -12337, 10, -4 }, { 13923, 10, -4 }, { 58, 10, -2 }, { 21396, 10, -4 }, { 25582, 10, -4 }, { 22912, 10, -4 }, { 1294, 10, -3 }, { 16653, 10, -4 }, { 35563, 10, -4 }, { -2757, 10, -4 }, { 34219, 10, -4 }, { 18569, 10, -4 }, { -779, 10, -4 }, { 9876, 10, -4 }, { 13287, 10, -4 }, { -20028, 10, -4 }, { -16579, 10, -4 }, { 10139, 10, -4 }, { 4379, 10, -4 }, { -9966, 10, -4 }, { -8825, 10, -4 }, { -29431, 10, -4 }, { -30171, 10, -4 }, { -45327, 10, -4 }, { -39362, 10, -4 }, { -10143, 10, -4 }, { -11864, 10, -4 }, { -15973, 10, -4 }, { -27292, 10, -4 }, { -22107, 10, -4 }, { -5348, 10, -3 }, { -51712, 10, -4 }, { -60463, 10, -4 }, { -61884, 10, -4 }, { 519, 10, -4 }, { -21434, 10, -4 }, { -14683, 10, -4 }, { -3856, 10, -4 }, { 4856, 10, -4 }, { 44508, 10, -4 }, { -11751, 10, -4 }, { 42078, 10, -4 }, { 26875, 10, -4 }, { -7672, 10, -4 }, { 11424, 10, -4 } }, z { { 13446, 10, -4 }, { -4356, 10, -4 }, { 178, 10, -3 }, { -2047, 10, -4 }, { -4017, 10, -4 }, { -7436, 10, -4 }, { 4211, 10, -4 }, { 4954, 10, -4 }, { -1456, 10, -3 }, { 345, 10, -3 }, { 11121, 10, -4 }, { -5427, 10, -4 }, { 9101, 10, -4 }, { -3325, 10, -4 }, { 4355, 10, -4 }, { 9362, 10, -4 }, { -20096, 10, -4 }, { 1361, 10, -4 }, { -3082, 10, -4 }, { -2678, 10, -4 }, { 8184, 10, -4 }, { 1061, 10, -4 }, { -2193, 10, -4 }, { 3301, 10, -4 }, { 11475, 10, -4 }, { -10779, 10, -4 }, { 7932, 10, -4 }, { 2182, 10, -4 }, { -11899, 10, -4 }, { -5384, 10, -4 }, { -1366, 10, -3 }, { 3695, 10, -4 }, { 14518, 10, -4 }, { 13064, 10, -4 }, { 2311, 10, -4 }, { -21799, 10, -4 }, { -19902, 10, -4 }, { 1269, 10, -3 }, { -4997, 10, -4 }, { 8771, 10, -4 }, { 215, 10, -2 }, { -3931, 10, -4 }, { 17121, 10, -4 }, { 12877, 10, -4 }, { -586, 10, -3 }, { -1515, 10, -4 }, { -5494, 10, -4 }, { 11106, 10, -4 }, { 18744, 10, -4 }, { 192, 10, -3 }, { -1503, 10, -4 }, { -21853, 10, -4 }, { -24929, 10, -4 }, { -2597, 10, -3 }, { -857, 10, -3 }, { 16862, 10, -4 }, { -15817, 10, -4 }, { 10654, 10, -4 }, { 7215, 10, -4 }, { -17742, 10, -4 }, { -6172, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "00F300860000000F" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1067766, 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 { 45703, 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 { "10254770 206 18190724359811234442", "10721379 63 17259555722952327551", "1100329 8 18410852174663017690", "12202916 173 18201995513415062062", "12549972 3 17842831398063109473", "12788726 201 18201164273918581032", "1361 2 18264770965502824370", "14028597 1 17916878902732693449", "14394314 77 18270116808217434280", "14725015 67 18268702823594710224", "14784336 7 18201707458221314945", "14790565 3 18337955580101612969", "14866123 147 18337954609850889643", "15001296 14 18334008398288614144", "15320294 125 17896301560031226186", "15322534 239 18411984650064758655", "15351339 4 18410002235105946563", "15420108 30 17125098455804783521", "15927050 60 18411697682880151591", "16120349 306 18055637209437645008", "16719943 64 18410292501885804762", "17627616 140 18120657920325472475", "17859628 97 18409728430687235403", "19930381 70 17903921058871870130", "19958102 18 18334846260218951037", "20028762 73 18271241595927648342", "20775438 99 17049324933635122023", "21781051 124 18041290966981980171", "22440779 20 16883327204396580162", "23559900 14 18269833284810387304", "3004659 81 18411141333916963652", "3027735 51 18195244417024710512", "3178227 256 18339374006769514561", "3383291 50 18411417340777846827", "340366 18 18040437736820681172", "404807 14 15548576902209279854", "4073 2 18194679504815060728", "437795 70 17770522849835487478", "45266715 3 17911201174599308061", "463206 1 18410853296103013048", "50080093 196 17397550801242685682", "5309563 4 17258783049535130462", "57307002 29 18117024185268051414", "57527585 103 17982769460187465719", "6138700 20 18270683064962545380", "6679774 75 18187630393602855043", "6700243 42 16259269225203847959" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 60042, 10, -2 }, { 1143, 10, -2 }, { 657, 10, -2 }, { 126, 10, -2 }, { 776, 10, -2 }, { 901, 10, -2 }, { 22, 10, -2 }, { -347, 10, -2 }, { 265, 10, -2 }, { -29, 10, -2 }, { -34, 10, -1 }, { -26, 10, -2 }, { 21, 10, -2 }, { -54, 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 { 1283522, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3343, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.05.05" }, value ivec { 15, 16, 11, 7, 6, 3, 18, 10, 19, 13, 17, 2, 8, 14, 5, 9, 12, 4, 1 } } } } }, 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 -0.2", "10 0.27", "11 0.27", "12 0.37", "18 0.1", "19 0.1", "2 -0.57", "20 0.54", "21 0.1", "22 0.09", "23 -0.15", "24 0.1", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.81", "30 -0.15", "4 -0.57", "5 -0.73", "51 0.37", "55 0.15", "56 0.15", "57 0.15", "58 0.15", "59 0.15", "6 0.3", "60 0.15", "61 0.15", "7 0.27" } }, { 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 { 84, 10, -1 } }, { 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 { "9", "1 2 acceptor", "1 3 cation", "1 4 cation", "1 5 donor", "5 3 10 11 15 16 rings", "5 6 8 9 13 14 rings", "6 1 4 18 19 21 24 rings", "6 18 21 22 23 25 27 rings", "6 19 24 26 28 29 30 rings" } } }, count { heavy-atom 30, 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 2 } } }