PC-Compounds ::= { { id { id cid 24892704 }, 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 }, element { s, s, o, 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, 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, 1, 1, 2, 2, 3, 3, 6, 7, 7, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 15, 15, 15, 16, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 23, 24, 24, 25, 25, 27, 27, 28, 28, 29, 30, 30, 30, 31, 31, 31 }, aid2 { 4, 5, 15, 20, 13, 14, 18, 30, 22, 26, 31, 26, 11, 12, 14, 14, 22, 13, 17, 18, 32, 33, 19, 16, 34, 35, 22, 36, 37, 23, 38, 39, 40, 21, 41, 24, 25, 23, 26, 42, 27, 43, 28, 44, 29, 45, 29, 46, 47, 48, 49, 50, 51, 52, 53 }, order { double, double, single, single, single, single, single, single, double, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, 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, 53 }, conformers { { x { { 42319, 10, -4 }, { -6023, 10, -4 }, { -34596, 10, -4 }, { 50173, 10, -4 }, { 35373, 10, -4 }, { 12948, 10, -4 }, { -33713, 10, -4 }, { -55793, 10, -4 }, { -2377, 10, -3 }, { -2274, 10, -4 }, { -29954, 10, -4 }, { -30926, 10, -4 }, { -21855, 10, -4 }, { -10855, 10, -4 }, { 30442, 10, -4 }, { 20078, 10, -4 }, { -42757, 10, -4 }, { -41173, 10, -4 }, { -26174, 10, -4 }, { 53121, 10, -4 }, { -39013, 10, -4 }, { 9964, 10, -4 }, { -47248, 10, -4 }, { 504, 10, -2 }, { 64358, 10, -4 }, { -43904, 10, -4 }, { 58915, 10, -4 }, { 72874, 10, -4 }, { 70151, 10, -4 }, { -43809, 10, -4 }, { -37277, 10, -4 }, { -35647, 10, -4 }, { -23783, 10, -4 }, { 35925, 10, -4 }, { 25669, 10, -4 }, { 24994, 10, -4 }, { 14903, 10, -4 }, { -49402, 10, -4 }, { -46199, 10, -4 }, { -48817, 10, -4 }, { -19623, 10, -4 }, { -57253, 10, -4 }, { 41666, 10, -4 }, { 66625, 10, -4 }, { 56787, 10, -4 }, { 81614, 10, -4 }, { 76776, 10, -4 }, { -38218, 10, -4 }, { -50997, 10, -4 }, { -49055, 10, -4 }, { -28144, 10, -4 }, { -44069, 10, -4 }, { -41869, 10, -4 } }, y { { -5324, 10, -4 }, { -1936, 10, -4 }, { -38335, 10, -4 }, { -16914, 10, -4 }, { 2502, 10, -4 }, { -26231, 10, -4 }, { 44076, 10, -4 }, { 37904, 10, -4 }, { -17326, 10, -4 }, { -27412, 10, -4 }, { -4756, 10, -4 }, { -28313, 10, -4 }, { 4946, 10, -4 }, { -17816, 10, -4 }, { -103, 10, -2 }, { -1983, 10, -3 }, { -1174, 10, -4 }, { -33954, 10, -4 }, { 17955, 10, -4 }, { 5525, 10, -4 }, { 21408, 10, -4 }, { -24701, 10, -4 }, { 11913, 10, -4 }, { 19197, 10, -4 }, { 413, 10, -4 }, { 3495, 10, -3 }, { 27757, 10, -4 }, { 8971, 10, -4 }, { 22645, 10, -4 }, { -4365, 10, -3 }, { 5781, 10, -3 }, { -25271, 10, -4 }, { -36228, 10, -4 }, { -15065, 10, -4 }, { -1255, 10, -4 }, { -28744, 10, -4 }, { -1502, 10, -3 }, { -8176, 10, -4 }, { -42494, 10, -4 }, { -26586, 10, -4 }, { 25083, 10, -4 }, { 14593, 10, -4 }, { 23374, 10, -4 }, { -10209, 10, -4 }, { 38399, 10, -4 }, { 4991, 10, -4 }, { 29308, 10, -4 }, { -46917, 10, -4 }, { -35994, 10, -4 }, { -52283, 10, -4 }, { 63797, 10, -4 }, { 61077, 10, -4 }, { 59183, 10, -4 } }, z { { 11319, 10, -4 }, { -565, 10, -3 }, { -9209, 10, -4 }, { 15179, 10, -4 }, { 21392, 10, -4 }, { -17153, 10, -4 }, { -1039, 10, -4 }, { -311, 10, -3 }, { 6126, 10, -4 }, { 433, 10, -4 }, { 4882, 10, -4 }, { 12309, 10, -4 }, { -1293, 10, -4 }, { 1046, 10, -4 }, { -771, 10, -4 }, { 4949, 10, -4 }, { 9002, 10, -4 }, { 2615, 10, -4 }, { -3428, 10, -4 }, { 2481, 10, -4 }, { 742, 10, -4 }, { -5327, 10, -4 }, { 6914, 10, -4 }, { 1988, 10, -4 }, { -4012, 10, -4 }, { -1326, 10, -4 }, { -4998, 10, -4 }, { -10998, 10, -4 }, { -1149, 10, -3 }, { -18629, 10, -4 }, { -2943, 10, -4 }, { 21722, 10, -4 }, { 14896, 10, -4 }, { -8967, 10, -4 }, { -4662, 10, -4 }, { 9032, 10, -4 }, { 13332, 10, -4 }, { 13953, 10, -4 }, { 7311, 10, -4 }, { -38, 10, -4 }, { -8342, 10, -4 }, { 10236, 10, -4 }, { 6915, 10, -4 }, { -3823, 10, -4 }, { -5397, 10, -4 }, { -16071, 10, -4 }, { -16937, 10, -4 }, { -27439, 10, -4 }, { -21707, 10, -4 }, { -14424, 10, -4 }, { -2451, 10, -4 }, { 4986, 10, -4 }, { -12778, 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 "017BD52000000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 835439, 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 { 45754, 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 { "10050765 1 18409732820466468150", "10670039 82 18339361993682410806", "11101153 10 18193559101832750142", "11315621 246 17630044008225988110", "11578080 2 17987536861059809003", "12107183 9 18044926871457245186", "12403259 118 18337939156832677114", "13617811 41 17762885963463209185", "13690498 29 18199750413016952922", "13726171 33 18410583877047528672", "13944108 23 17908143170996733320", "14202776 33 18270683198333703454", "14347329 18 18412824681818119904", "14784336 7 17400927890924298079", "14790565 3 18048879593967926961", "15183329 4 14979689792921024478", "15198563 99 18270671104259621271", "15338160 23 18335145318707004555", "15575132 122 18339643463921419446", "16991971 28 17695622240545417719", "17980427 23 18114467863092723359", "19053607 189 18194953055091891904", "21302155 148 18334583429805898724", "24771293 8 18270696329003327619", "249057 25 18115848820370852210", "2747138 104 17973173004257675914", "2838139 119 18411979157386779182", "3146122 72 17320683986996892941", "376196 1 17758679945789066619", "4144715 1 18261125049644201554", "550186 72 18266177412578528325", "563151 97 18408880746252427191", "57724786 102 18262232202123843406", "6608658 132 18196930191577978430", "6673363 416 17975993269374538276", "7808743 9 18409729543305194384", "9849439 229 18118693114848761421" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 60049, 10, -2 }, { 176, 10, -1 }, { 662, 10, -2 }, { 129, 10, -2 }, { 2903, 10, -2 }, { 546, 10, -2 }, { 2, 10, -2 }, { 1125, 10, -2 }, { -213, 10, -2 }, { -1373, 10, -2 }, { -206, 10, -2 }, { 58, 10, -2 }, { -96, 10, -2 }, { -18, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1248047, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3429, 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, 194, 91, 29, 173, 66, 126, 137, 149, 167, 180, 15, 83, 181, 184, 42, 93, 133, 36, 152, 96, 76, 109, 166, 120, 95, 127, 71, 82, 8, 188, 165, 60, 98, 195, 119, 153, 48, 170, 174, 45, 135, 32, 101, 69, 72, 157, 102, 121, 196, 61, 147, 40, 59, 12, 160, 18, 156, 88, 10, 190, 192, 169, 118, 161, 125, 189, 116, 33, 143, 28, 155, 198, 145, 136, 148, 110, 54, 172, 175, 50, 78, 39, 163, 53, 191, 30, 107, 94, 168, 84, 158, 159, 65, 2, 139, 21, 164, 41, 85, 16, 113, 183, 79, 138, 176, 177, 43, 64, 186, 52, 144, 67, 106, 63, 193, 77, 26, 92, 24, 70, 197, 6, 22, 154, 37, 57, 17, 81, 117, 51, 25, 124, 34, 27, 122, 4, 90, 11, 68, 134, 99, 171, 111, 128, 140, 35, 114, 3, 104, 80, 46, 129, 151, 73, 20, 89, 62, 179, 187, 112, 150, 75, 185, 7, 100, 31, 49, 87, 130, 103, 58, 132, 9, 23, 97, 13, 182, 56, 141, 162, 108, 86, 105, 131, 44, 38, 47, 19, 5, 115, 178, 142, 55, 14, 74, 123, 146 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "39", "1 1.2", "10 -0.66", "11 0.1", "12 0.37", "13 0.1", "14 0.64", "15 0.11", "16 0.06", "17 -0.15", "18 0.28", "19 -0.15", "2 -0.24", "20 -0.01", "21 0.09", "22 0.72", "23 -0.15", "24 -0.15", "25 -0.15", "26 0.63", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.56", "30 0.28", "31 0.28", "38 0.15", "4 -0.65", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "5 -0.65", "6 -0.57", "7 -0.43", "8 -0.57", "9 -0.52" } }, { 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 { 1, 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 10 donor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 8 acceptor", "5 2 9 11 13 14 rings", "6 11 13 17 19 21 23 rings", "6 20 24 25 27 28 29 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 1 } } }