PC-Compounds ::= { { id { id cid 52096606 }, 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 }, element { s, o, o, o, 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, 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, 2, 3, 4, 4, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 13, 13, 14, 15, 15, 16, 17, 17, 18, 19, 20, 20, 21, 22, 22, 22, 23, 23, 23, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29, 29, 30, 30, 31 }, aid2 { 12, 18, 10, 11, 14, 25, 26, 24, 12, 14, 15, 9, 12, 17, 24, 42, 10, 16, 32, 33, 13, 19, 20, 22, 16, 18, 34, 35, 19, 21, 23, 36, 21, 37, 38, 39, 40, 41, 43, 44, 45, 25, 46, 47, 27, 28, 29, 48, 30, 49, 31, 50, 31, 51, 52 }, order { single, single, single, single, double, single, single, double, single, single, single, single, double, single, single, single, single, double, single, single, double, single, single, single, single, double, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, 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, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52 }, conformers { { x { { 69646, 10, -4 }, { 19188, 10, -4 }, { 64081, 10, -4 }, { -63357, 10, -4 }, { -43381, 10, -4 }, { 65361, 10, -4 }, { 45487, 10, -4 }, { -27837, 10, -4 }, { 38423, 10, -4 }, { 23494, 10, -4 }, { 7784, 10, -4 }, { 58329, 10, -4 }, { 8081, 10, -4 }, { 58855, 10, -4 }, { 79051, 10, -4 }, { 44033, 10, -4 }, { -15859, 10, -4 }, { 83174, 10, -4 }, { -4186, 10, -4 }, { -3591, 10, -4 }, { -15562, 10, -4 }, { 20795, 10, -4 }, { 97213, 10, -4 }, { -40454, 10, -4 }, { -50995, 10, -4 }, { -74745, 10, -4 }, { -7489, 10, -3 }, { -86149, 10, -4 }, { -86442, 10, -4 }, { -97699, 10, -4 }, { -97846, 10, -4 }, { 20643, 10, -4 }, { 18546, 10, -4 }, { 85443, 10, -4 }, { 38158, 10, -4 }, { -4448, 10, -4 }, { -3517, 10, -4 }, { -24172, 10, -4 }, { 19238, 10, -4 }, { 25056, 10, -4 }, { 28057, 10, -4 }, { -2724, 10, -3 }, { 99156, 10, -4 }, { 104329, 10, -4 }, { 99253, 10, -4 }, { -48073, 10, -4 }, { -51273, 10, -4 }, { -66305, 10, -4 }, { -86089, 10, -4 }, { -8658, 10, -3 }, { -10658, 10, -3 }, { -106844, 10, -4 } }, y { { 12636, 10, -4 }, { 722, 10, -4 }, { -32147, 10, -4 }, { 3216, 10, -4 }, { 19386, 10, -4 }, { -10703, 10, -4 }, { 151, 10, -3 }, { 1943, 10, -4 }, { -9385, 10, -4 }, { -7892, 10, -4 }, { 8029, 10, -4 }, { 307, 10, -4 }, { 21974, 10, -4 }, { -21927, 10, -4 }, { -9311, 10, -4 }, { -20652, 10, -4 }, { 8616, 10, -4 }, { 2413, 10, -4 }, { 1351, 10, -4 }, { 29239, 10, -4 }, { 2256, 10, -3 }, { 29291, 10, -4 }, { 6861, 10, -4 }, { 7479, 10, -4 }, { -3128, 10, -4 }, { -354, 10, -3 }, { -17488, 10, -4 }, { 3551, 10, -4 }, { -24346, 10, -4 }, { -3307, 10, -4 }, { -17256, 10, -4 }, { -4014, 10, -4 }, { -17605, 10, -4 }, { -17345, 10, -4 }, { -29013, 10, -4 }, { -9521, 10, -4 }, { 40107, 10, -4 }, { 28865, 10, -4 }, { 40115, 10, -4 }, { 26064, 10, -4 }, { 27422, 10, -4 }, { -8219, 10, -4 }, { 8968, 10, -4 }, { -813, 10, -4 }, { 15933, 10, -4 }, { -9181, 10, -4 }, { -9304, 10, -4 }, { -23365, 10, -4 }, { 14416, 10, -4 }, { -35207, 10, -4 }, { 2214, 10, -4 }, { -22595, 10, -4 } }, z { { 10282, 10, -4 }, { -9113, 10, -4 }, { -8855, 10, -4 }, { 8109, 10, -4 }, { 3765, 10, -4 }, { 309, 10, -4 }, { 5394, 10, -4 }, { 69, 10, -3 }, { 708, 10, -4 }, { 1251, 10, -4 }, { -6825, 10, -4 }, { 496, 10, -3 }, { -7059, 10, -4 }, { -4522, 10, -4 }, { 99, 10, -3 }, { -4061, 10, -4 }, { -188, 10, -3 }, { 6011, 10, -4 }, { -4236, 10, -4 }, { -47, 10, -2 }, { -2113, 10, -4 }, { -9835, 10, -4 }, { 799, 10, -3 }, { 3243, 10, -4 }, { 5562, 10, -4 }, { 4417, 10, -4 }, { 4429, 10, -4 }, { 642, 10, -4 }, { 669, 10, -4 }, { -3119, 10, -4 }, { -3103, 10, -4 }, { 11129, 10, -4 }, { 15, 10, -4 }, { -2396, 10, -4 }, { -7679, 10, -4 }, { -4141, 10, -4 }, { -4846, 10, -4 }, { -391, 10, -4 }, { -10445, 10, -4 }, { -19392, 10, -4 }, { -1856, 10, -4 }, { 681, 10, -4 }, { 18557, 10, -4 }, { 4763, 10, -4 }, { 221, 10, -3 }, { 14214, 10, -4 }, { -351, 10, -3 }, { 7545, 10, -4 }, { 609, 10, -4 }, { 735, 10, -4 }, { -6055, 10, -4 }, { -6016, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.04.04" }, value sval "031AEE5E00000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 95706, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 45771, 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 17060620001775173639", "10391435 84 18260548961032225091", "106641 1 18131631196720639712", "11135609 99 18338237180413123183", "11211813 128 18341614798365651102", "11410812 94 16370995270762978309", "12013929 94 18341897406564660458", "12098696 120 9871751282607555703", "12202916 173 18260833700089485971", "12522641 24 17917428783037731960", "12592606 108 18409449198564570623", "12643181 29 17458065997823013107", "13383668 251 18337379560636926697", "13811026 1 18333734628203605691", "14040221 8 15647051538667276788", "14150022 121 17203335464568625241", "14428016 86 9223234053010162999", "14918687 75 17632006550950792175", "15326923 82 18334574667708735157", "15392192 104 17060621101044546750", "15510794 2 18408882901955945478", "15690457 1 18412262848624864095", "15728490 51 18343017817519415391", "16664035 7 17822009809277816980", "16991971 28 18409177592789755687", "18335252 98 18342175549501324154", "190975 80 18411982455478622296", "19315958 150 16988849379755547110", "19841028 212 17895749591423100699", "20105231 36 18130232563135141334", "21130935 74 18198909111050369034", "212700 22 18409447008015880859", "21792938 703 18262803003546936891", "23524908 199 11963377536672120376", "24203241 11 17702656804718639279", "3383291 50 18041288724635083987", "4461854 278 18060423542631382551", "5385378 56 11815904430994260044", "5718773 13 18409732863937393199", "5758199 1 11095884857195517533", "5937810 71 11963657904217792319", "59682541 35 18060697307766203946", "6126387 218 18411138014218070761", "6438161 24 18334579053550352039", "6691757 9 16128651977889582815", "6698420 124 10015576207771149109", "67123 10 18343301474471270875", "9511036 111 17488451040564685375", "9663363 56 18114177536293435801", "9689198 14 8646768898607919355", "9962374 69 18337949099264819861" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 60339, 10, -2 }, { 3558, 10, -2 }, { 286, 10, -2 }, { 88, 10, -2 }, { 354, 10, -1 }, { 24, 10, -2 }, { 0, 10, 0 }, { -1987, 10, -2 }, { -648, 10, -2 }, { -111, 10, -2 }, { 83, 10, -2 }, { -64, 10, -2 }, { 11, 10, -2 }, { 106, 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 { 1296148, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3334, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.04.04" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 2, 54, 71, 36, 1, 83, 63, 22, 29, 52, 88, 41, 27, 40, 50, 85, 77, 58, 15, 67, 61, 56, 90, 21, 19, 82, 68, 43, 91, 16, 92, 57, 30, 3, 37, 6, 17, 87, 73, 48, 46, 59, 76, 44, 4, 78, 31, 53, 74, 62, 11, 42, 51, 39, 23, 49, 81, 72, 65, 79, 5, 9, 84, 13, 7, 20, 25, 45, 32, 26, 8, 47, 70, 86, 38, 60, 33, 64, 28, 89, 75, 12, 14, 69, 34, 24, 18, 55, 80, 10, 35, 66 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "42", "1 -0.24", "10 0.42", "11 0.08", "12 0.65", "13 -0.14", "14 0.62", "15 -0.04", "16 -0.14", "17 0.12", "18 -0.04", "19 -0.15", "2 -0.36", "20 -0.15", "21 -0.15", "22 0.14", "23 0.14", "24 0.57", "25 0.34", "26 0.08", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.57", "30 -0.15", "31 -0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "4 -0.36", "42 0.37", "48 0.15", "49 0.15", "5 -0.57", "50 0.15", "51 0.15", "52 0.15", "6 -0.23", "7 -0.62", "8 -0.55", "9 0.03" } }, { 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 { 8, 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 { "9", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 8 donor", "5 1 6 12 15 18 rings", "6 11 13 17 19 20 21 rings", "6 26 27 28 29 30 31 rings", "6 6 7 9 12 14 16 rings" } } }, count { heavy-atom 31, 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 3 } } }