PC-Compounds ::= { { id { id cid 5288649 }, 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 }, element { o, o, o, o, o, 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, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 13, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28 }, aid2 { 12, 15, 54, 17, 29, 59, 30, 60, 9, 12, 37, 8, 17, 38, 10, 12, 31, 11, 15, 32, 16, 33, 34, 18, 35, 36, 14, 19, 20, 39, 17, 40, 41, 42, 43, 21, 22, 23, 24, 44, 45, 46, 47, 48, 49, 25, 50, 26, 51, 27, 52, 28, 53, 29, 55, 29, 56, 30, 57, 30, 58 }, order { double, 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, double, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, double, single, single, single } }, stereo { tetrahedral { center 8, above 7, top 10, bottom 12, below 31, parity clockwise, type tetrahedral }, tetrahedral { center 9, above 6, top 11, bottom 15, below 32, parity clockwise, 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 }, conformers { { x { { 3166, 10, -4 }, { -25777, 10, -4 }, { 6366, 10, -4 }, { -63097, 10, -4 }, { 53891, 10, -4 }, { -6918, 10, -4 }, { 621, 10, -3 }, { -506, 10, -3 }, { -5286, 10, -4 }, { -18311, 10, -4 }, { 3058, 10, -4 }, { -2521, 10, -4 }, { 36456, 10, -4 }, { 23135, 10, -4 }, { -19009, 10, -4 }, { -30291, 10, -4 }, { 11012, 10, -4 }, { 16666, 10, -4 }, { 3639, 10, -3 }, { 39224, 10, -4 }, { -36503, 10, -4 }, { -34861, 10, -4 }, { 27387, 10, -4 }, { 18162, 10, -4 }, { -47577, 10, -4 }, { -45934, 10, -4 }, { 39955, 10, -4 }, { 30729, 10, -4 }, { -52292, 10, -4 }, { 41626, 10, -4 }, { -5252, 10, -4 }, { -109, 10, -4 }, { -19454, 10, -4 }, { -183, 10, -2 }, { 4266, 10, -4 }, { -2186, 10, -4 }, { -11526, 10, -4 }, { 10492, 10, -4 }, { 44467, 10, -4 }, { 23256, 10, -4 }, { 21834, 10, -4 }, { -1795, 10, -3 }, { -25125, 10, -4 }, { 46335, 10, -4 }, { 33939, 10, -4 }, { 29319, 10, -4 }, { 39082, 10, -4 }, { 31901, 10, -4 }, { 49122, 10, -4 }, { -33002, 10, -4 }, { -29958, 10, -4 }, { 26174, 10, -4 }, { 9756, 10, -4 }, { -34452, 10, -4 }, { -52496, 10, -4 }, { -49503, 10, -4 }, { 48362, 10, -4 }, { 31966, 10, -4 }, { -64974, 10, -4 }, { 6023, 10, -3 } }, y { { 1953, 10, -4 }, { 31997, 10, -4 }, { -32966, 10, -4 }, { 3046, 10, -4 }, { 1001, 10, -3 }, { 1148, 10, -3 }, { -21085, 10, -4 }, { -12581, 10, -4 }, { 25325, 10, -4 }, { -18557, 10, -4 }, { 32919, 10, -4 }, { 863, 10, -4 }, { -30786, 10, -4 }, { -37903, 10, -4 }, { 31865, 10, -4 }, { -12779, 10, -4 }, { -30663, 10, -4 }, { 26783, 10, -4 }, { -16478, 10, -4 }, { -30563, 10, -4 }, { -1526, 10, -4 }, { -18831, 10, -4 }, { 30975, 10, -4 }, { 17084, 10, -4 }, { 3814, 10, -4 }, { -13491, 10, -4 }, { 25311, 10, -4 }, { 11418, 10, -4 }, { -2167, 10, -4 }, { 15531, 10, -4 }, { -1124, 10, -3 }, { 25724, 10, -4 }, { -17196, 10, -4 }, { -2944, 10, -3 }, { 43383, 10, -4 }, { 33323, 10, -4 }, { 9582, 10, -4 }, { -20181, 10, -4 }, { -3641, 10, -3 }, { -48015, 10, -4 }, { -39169, 10, -4 }, { 42202, 10, -4 }, { 26387, 10, -4 }, { -12021, 10, -4 }, { -16365, 10, -4 }, { -10043, 10, -4 }, { -40695, 10, -4 }, { -24523, 10, -4 }, { -26306, 10, -4 }, { 3118, 10, -4 }, { -27634, 10, -4 }, { 38563, 10, -4 }, { 13811, 10, -4 }, { 36124, 10, -4 }, { 12624, 10, -4 }, { -18241, 10, -4 }, { 28595, 10, -4 }, { 3794, 10, -4 }, { -2338, 10, -4 }, { 13983, 10, -4 } }, z { { 23629, 10, -4 }, { -1998, 10, -4 }, { -10828, 10, -4 }, { -15729, 10, -4 }, { -10241, 10, -4 }, { 5002, 10, -4 }, { 9119, 10, -4 }, { 6061, 10, -4 }, { 8813, 10, -4 }, { 1093, 10, -3 }, { -1622, 10, -4 }, { 12787, 10, -4 }, { 3156, 10, -4 }, { 5958, 10, -4 }, { 10521, 10, -4 }, { 3796, 10, -4 }, { 303, 10, -4 }, { -393, 10, -3 }, { 86, 10, -2 }, { -1189, 10, -3 }, { 8975, 10, -4 }, { -7804, 10, -4 }, { 3775, 10, -4 }, { -13707, 10, -4 }, { 2384, 10, -4 }, { -14397, 10, -4 }, { 1643, 10, -4 }, { -15839, 10, -4 }, { -9303, 10, -4 }, { -8164, 10, -4 }, { -483, 10, -3 }, { 18474, 10, -4 }, { 2177, 10, -3 }, { 9421, 10, -4 }, { 1481, 10, -4 }, { -11265, 10, -4 }, { -385, 10, -3 }, { 18288, 10, -4 }, { 8103, 10, -4 }, { 1708, 10, -4 }, { 1678, 10, -3 }, { 13973, 10, -4 }, { 17755, 10, -4 }, { 7512, 10, -4 }, { 19271, 10, -4 }, { 3328, 10, -4 }, { -16044, 10, -4 }, { -17347, 10, -4 }, { -13874, 10, -4 }, { 18142, 10, -4 }, { -11862, 10, -4 }, { 1145, 10, -3 }, { -19758, 10, -4 }, { -499, 10, -4 }, { 6415, 10, -4 }, { -23495, 10, -4 }, { 7696, 10, -4 }, { -23482, 10, -4 }, { -23611, 10, -4 }, { -4025, 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 "0050B2C900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 657424, 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 { 55825, 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 { "10675989 125 18338233876829392112", "10816530 90 18043235856875337253", "1100329 8 17905052456252527057", "11513181 2 18129390310783344974", "12035759 4 18411985784220968041", "12156800 1 16737168836385581694", "12422481 6 17824793815789577248", "14251757 17 17676755479604027798", "14725015 67 17041759262944332426", "20764821 26 18192442861787189670", "23559900 14 18194971966054565184", "266924 87 18409172112137315508", "3027735 51 18339372927999532400", "3298306 158 18192152813470674367", "354706 35 17474669932454813572", "4066623 53 18190159219149769981", "45266715 3 17769068470439254277", "463206 1 18340211898468813414", "513532 50 17701522129533636097", "532947 4 18338239366013503778", "59755656 215 18334574659129304660", "6669772 16 17625528365214056073", "7399639 24 15891939570474902793", "7471813 234 18339637828729193790", "9925002 15 17979080375084867585" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 57808, 10, -2 }, { 1032, 10, -2 }, { 54, 10, -1 }, { 151, 10, -2 }, { 757, 10, -2 }, { 65, 10, -2 }, { -2, 10, -2 }, { 76, 10, -2 }, { -48, 10, -1 }, { -509, 10, -2 }, { 21, 10, -2 }, { 3, 10, -1 }, { 8, 10, -2 }, { -94, 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 { 1199336, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3283, 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 "2012.02.08" }, value ivec { 1, 18, 49, 86, 130, 16, 64, 91, 132, 110, 99, 88, 89, 120, 28, 105, 113, 81, 111, 136, 8, 140, 26, 47, 48, 82, 50, 75, 124, 52, 35, 97, 68, 70, 13, 118, 112, 65, 71, 79, 121, 87, 76, 45, 96, 80, 2, 58, 46, 55, 54, 128, 94, 90, 129, 42, 78, 66, 17, 85, 137, 139, 73, 11, 101, 14, 104, 109, 98, 93, 134, 29, 72, 119, 56, 39, 123, 116, 131, 126, 38, 36, 102, 60, 51, 74, 62, 3, 19, 127, 61, 114, 12, 83, 31, 43, 84, 100, 24, 15, 138, 122, 53, 34, 77, 7, 69, 57, 44, 59, 125, 106, 115, 103, 25, 30, 32, 6, 27, 135, 92, 22, 41, 63, 107, 117, 67, 9, 108, 133, 21, 141, 10, 40, 95, 37, 33, 4, 23, 20, 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 { "40", "1 -0.57", "10 0.14", "11 0.14", "12 0.57", "14 0.06", "15 0.28", "16 -0.14", "17 0.57", "18 -0.14", "2 -0.68", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "29 0.08", "3 -0.57", "30 0.08", "37 0.37", "38 0.37", "4 -0.53", "5 -0.53", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "54 0.4", "55 0.15", "56 0.15", "57 0.15", "58 0.15", "59 0.45", "6 -0.73", "60 0.45", "7 -0.73", "8 0.36", "9 0.3" } }, { 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 { 12, 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 2 donor", "1 3 acceptor", "1 4 donor", "1 5 donor", "1 6 donor", "1 7 donor", "3 13 19 20 hydrophobe", "6 16 21 22 25 26 29 rings", "6 18 23 24 27 28 30 rings" } } }, count { heavy-atom 30, atom-chiral 2, atom-chiral-def 2, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 16 } } }