PC-Compounds ::= { { id { id cid 53362002 }, 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 }, element { cl, cl, s, s, f, f, f, o, o, n, n, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 3, 4, 5, 6, 7, 8, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 17, 17, 18, 18, 18, 19, 20, 20, 21, 22, 24, 24, 25, 25, 26, 26, 27, 28, 28, 30, 31 }, aid2 { 27, 30, 22, 23, 23, 29, 29, 29, 19, 21, 16, 17, 18, 12, 14, 15, 19, 43, 20, 21, 23, 16, 32, 33, 17, 34, 35, 36, 37, 38, 39, 40, 41, 42, 20, 44, 45, 22, 24, 25, 46, 26, 27, 28, 29, 30, 31, 47, 31, 48 }, order { single, single, single, single, double, single, single, single, double, 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, double, single, single, double, single, single, single, double, double, single, single, single } }, stereo { planar { left 22, ltop 3, lbottom 21, right 24, rtop 25, rbottom 46, parity same, type planar } }, 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 }, conformers { { x { { -27271, 10, -4 }, { -55223, 10, -4 }, { -13937, 10, -4 }, { 1099, 10, -3 }, { -58326, 10, -4 }, { -36947, 10, -4 }, { -44594, 10, -4 }, { 26455, 10, -4 }, { -1025, 10, -4 }, { 80645, 10, -4 }, { 52789, 10, -4 }, { 42423, 10, -4 }, { 676, 10, -3 }, { 59159, 10, -4 }, { 62582, 10, -4 }, { 70815, 10, -4 }, { 74237, 10, -4 }, { 91739, 10, -4 }, { 29617, 10, -4 }, { 19754, 10, -4 }, { -2597, 10, -4 }, { -15074, 10, -4 }, { 246, 10, -3 }, { -25672, 10, -4 }, { -38337, 10, -4 }, { -48629, 10, -4 }, { -40146, 10, -4 }, { -6073, 10, -3 }, { -47127, 10, -4 }, { -52248, 10, -4 }, { -6254, 10, -3 }, { 51842, 10, -4 }, { 62779, 10, -4 }, { 6643, 10, -3 }, { 57796, 10, -4 }, { 75576, 10, -4 }, { 66971, 10, -4 }, { 70611, 10, -4 }, { 81528, 10, -4 }, { 96774, 10, -4 }, { 88443, 10, -4 }, { 99267, 10, -4 }, { 44554, 10, -4 }, { 19371, 10, -4 }, { 23091, 10, -4 }, { -25462, 10, -4 }, { -68902, 10, -4 }, { -72038, 10, -4 } }, y { { -29959, 10, -4 }, { -41302, 10, -4 }, { 1381, 10, -4 }, { 9054, 10, -4 }, { 2474, 10, -3 }, { 23012, 10, -4 }, { 22609, 10, -4 }, { -4719, 10, -4 }, { 11635, 10, -4 }, { -7026, 10, -4 }, { 498, 10, -4 }, { 9335, 10, -4 }, { 11415, 10, -4 }, { -3305, 10, -4 }, { 6424, 10, -4 }, { -12946, 10, -4 }, { -3217, 10, -4 }, { -16242, 10, -4 }, { 5818, 10, -4 }, { 16935, 10, -4 }, { 9238, 10, -4 }, { 3462, 10, -4 }, { 7795, 10, -4 }, { 37, 10, -3 }, { -5386, 10, -4 }, { 3274, 10, -4 }, { -19183, 10, -4 }, { -1862, 10, -4 }, { 18133, 10, -4 }, { -2432, 10, -3 }, { -1566, 10, -3 }, { -8282, 10, -4 }, { 5555, 10, -4 }, { 15925, 10, -4 }, { 8634, 10, -4 }, { -15137, 10, -4 }, { -22436, 10, -4 }, { -12083, 10, -4 }, { 1783, 10, -4 }, { -18696, 10, -4 }, { -25586, 10, -4 }, { -11608, 10, -4 }, { 18263, 10, -4 }, { 23287, 10, -4 }, { 23153, 10, -4 }, { 206, 10, -3 }, { 4664, 10, -4 }, { -19486, 10, -4 } }, z { { -8104, 10, -4 }, { 2584, 10, -4 }, { 15072, 10, -4 }, { 30061, 10, -4 }, { 2416, 10, -4 }, { 5983, 10, -4 }, { -14308, 10, -4 }, { -7971, 10, -4 }, { -19341, 10, -4 }, { 91, 10, -4 }, { -924, 10, -4 }, { 1394, 10, -4 }, { 2871, 10, -4 }, { 11722, 10, -4 }, { -10084, 10, -4 }, { 9252, 10, -4 }, { -12559, 10, -4 }, { -2279, 10, -4 }, { -2493, 10, -4 }, { 394, 10, -4 }, { -7442, 10, -4 }, { -1914, 10, -4 }, { 15747, 10, -4 }, { -9404, 10, -4 }, { -451, 10, -3 }, { -815, 10, -4 }, { -3543, 10, -4 }, { 3846, 10, -4 }, { -1674, 10, -4 }, { 1118, 10, -4 }, { 4811, 10, -4 }, { 18208, 10, -4 }, { 17125, 10, -4 }, { -6121, 10, -4 }, { -19706, 10, -4 }, { 18886, 10, -4 }, { 5272, 10, -4 }, { -17938, 10, -4 }, { -19049, 10, -4 }, { 7138, 10, -4 }, { -6964, 10, -4 }, { -8752, 10, -4 }, { 5747, 10, -4 }, { -8533, 10, -4 }, { 8748, 10, -4 }, { -2015, 10, -3 }, { 679, 10, -3 }, { 8465, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "032E3D5200000001" }, { 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 { 624048, 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 { 40597, 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 { "10 15 16630521848347735496", "10165383 225 18270966735865536633", "10290309 65 18059583442585689599", "10299344 5 18186241719327913718", "10319926 262 18271517680387852865", "10369192 42 13695871411209434682", "11315181 36 18260268564440276605", "11524674 6 17561081423139186407", "11545043 162 18272927263090402529", "11646440 116 16630529544480756738", "117089 54 17608943323659212043", "11963148 33 18335413557312979586", "12166972 35 18335142033463750852", "12741549 16 16917072188054708433", "1361 4 18122063367106534226", "13668630 136 18411139113777158230", "13782708 43 18200870806807519911", "14068700 675 18261112972306954420", "14420673 8 18411419544291085623", "14856354 85 18407759253055097319", "15021287 119 17749396965967078293", "15183329 4 16153422849128146304", "15230672 131 18338794520643864178", "15352257 5 18409448081630669014", "15419008 91 18199730528184159832", "15439362 3 17978789005310862637", "15849732 13 12396306950364372762", "15961568 22 8358270249555727090", "18393751 57 16473161135471115233", "20505436 4 17677327192209053033", "21814621 53 18130216138362589096", "23198884 109 17822013124659369049", "23516275 137 18044391430495360442", "23522609 53 17896908520029415164", "23559900 14 18129373963763224201", "23569943 247 17459456759435189442", "23576562 1 14563103618706389967", "3383291 50 17203330030622624878", "392239 28 13183027319473572706", "397830 11 17916011538149864624", "4098825 35 18334013895683371760", "4107672 100 18260827064280110669", "5265222 85 18198349644141092110", "54039377 194 17895202155766849195", "559249 180 18411417306459708343", "57527585 21 12903476561258648883", "58083652 198 15841541981978625114", "59755656 520 16877948230367805633", "6009941 240 18201157659146543265", "9831232 110 18340211783354322118", "9896288 288 18261398815686891753", "999808 66 17968385640583653971" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 59592, 10, -2 }, { 2283, 10, -2 }, { 295, 10, -2 }, { 158, 10, -2 }, { 4292, 10, -2 }, { 212, 10, -2 }, { -88, 10, -2 }, { 1263, 10, -2 }, { 183, 10, -2 }, { -627, 10, -2 }, { 6, 10, -2 }, { 93, 10, -2 }, { -6, 10, -1 }, { 49, 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 { 1225718, 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 { 349, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 26, 12, 23, 10, 21, 22, 18, 6, 16, 14, 17, 9, 20, 3, 25, 5, 24, 13, 2, 11, 19, 8, 7, 15, 4 } } } } }, 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 { "35", "1 -0.18", "10 -0.81", "11 -0.55", "12 -0.42", "13 -0.42", "14 0.27", "15 0.27", "16 0.27", "17 0.27", "18 0.27", "19 0.57", "2 -0.18", "20 0.36", "21 0.62", "22 0.12", "23 0.58", "24 -0.18", "25 0.03", "26 -0.14", "27 0.18", "28 -0.15", "29 1.16", "3 -0.24", "30 0.18", "31 -0.15", "4 -0.38", "43 0.37", "46 0.15", "47 0.15", "48 0.15", "5 -0.34", "6 -0.34", "7 -0.34", "8 -0.57", "9 -0.57" } }, { 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 { 76, 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 { "8", "1 10 cation", "1 12 donor", "1 4 acceptor", "1 8 acceptor", "1 9 acceptor", "5 3 13 21 22 23 rings", "6 10 11 14 15 16 17 rings", "6 25 26 27 28 30 31 rings" } } }, count { heavy-atom 31, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }