PC-Compounds ::= { { id { id cid 69584419 }, 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, o, o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 7, 7, 8, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15, 16, 17, 17, 17, 18, 19, 21, 21, 22, 23, 24, 24, 25, 25, 26, 26, 27, 28, 28, 29, 29, 29, 30, 30, 30, 31, 31, 31, 32, 32 }, aid2 { 20, 21, 12, 14, 13, 23, 15, 29, 16, 30, 23, 20, 22, 9, 10, 33, 34, 11, 35, 36, 12, 37, 38, 13, 39, 40, 41, 42, 43, 44, 15, 16, 18, 19, 18, 19, 20, 45, 46, 22, 24, 25, 28, 26, 47, 27, 48, 27, 49, 50, 31, 32, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61 }, order { single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, double, single, single, single, single, single, double, double, single, single, single, single, single, double, single, single, single, double, single, 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, 54, 55, 56, 57, 58, 59, 60, 61 }, conformers { { x { { -57472, 10, -4 }, { 1492, 10, -4 }, { 8387, 10, -3 }, { -15756, 10, -4 }, { -7318, 10, -4 }, { 9951, 10, -3 }, { -58294, 10, -4 }, { 36081, 10, -4 }, { 4937, 10, -3 }, { 24851, 10, -4 }, { 60669, 10, -4 }, { 11503, 10, -4 }, { 73846, 10, -4 }, { -11276, 10, -4 }, { -19898, 10, -4 }, { -15642, 10, -4 }, { -37257, 10, -4 }, { -3289, 10, -3 }, { -28634, 10, -4 }, { -50694, 10, -4 }, { -71997, 10, -4 }, { -70548, 10, -4 }, { 96372, 10, -4 }, { -83823, 10, -4 }, { -8133, 10, -3 }, { -94341, 10, -4 }, { -93132, 10, -4 }, { 10575, 10, -3 }, { -25195, 10, -4 }, { -7408, 10, -4 }, { 103585, 10, -4 }, { 116006, 10, -4 }, { 37111, 10, -4 }, { 33511, 10, -4 }, { 48368, 10, -4 }, { 51858, 10, -4 }, { 23936, 10, -4 }, { 27224, 10, -4 }, { 61896, 10, -4 }, { 58155, 10, -4 }, { 9062, 10, -4 }, { 12007, 10, -4 }, { 72824, 10, -4 }, { 7674, 10, -3 }, { -39967, 10, -4 }, { -31378, 10, -4 }, { -84838, 10, -4 }, { -80493, 10, -4 }, { -103582, 10, -4 }, { -101419, 10, -4 }, { -28064, 10, -4 }, { -33853, 10, -4 }, { -2021, 10, -3 }, { -4395, 10, -4 }, { -17338, 10, -4 }, { -237, 10, -4 }, { 94451, 10, -4 }, { 102662, 10, -4 }, { 111897, 10, -4 }, { 123196, 10, -4 }, { 117524, 10, -4 } }, y { { 16074, 10, -4 }, { -12866, 10, -4 }, { 3611, 10, -4 }, { -31087, 10, -4 }, { 12949, 10, -4 }, { 7872, 10, -4 }, { -3884, 10, -4 }, { -629, 10, -3 }, { -3412, 10, -4 }, { -8551, 10, -4 }, { -1484, 10, -4 }, { -10999, 10, -4 }, { 1796, 10, -4 }, { -9146, 10, -4 }, { -18361, 10, -4 }, { 3854, 10, -4 }, { -1578, 10, -4 }, { -14577, 10, -4 }, { 7637, 10, -4 }, { 2337, 10, -4 }, { 13769, 10, -4 }, { 2556, 10, -4 }, { 6636, 10, -4 }, { 21337, 10, -4 }, { -1192, 10, -4 }, { 17411, 10, -4 }, { 6297, 10, -4 }, { 8233, 10, -4 }, { -39876, 10, -4 }, { 13662, 10, -4 }, { 541, 10, -4 }, { 16728, 10, -4 }, { -15158, 10, -4 }, { 212, 10, -3 }, { 5594, 10, -4 }, { -11698, 10, -4 }, { 128, 10, -4 }, { -17071, 10, -4 }, { -10513, 10, -4 }, { 6567, 10, -4 }, { -2495, 10, -4 }, { -2002, 10, -3 }, { 10997, 10, -4 }, { -6413, 10, -4 }, { -21401, 10, -4 }, { 1796, 10, -3 }, { 30026, 10, -4 }, { -9857, 10, -4 }, { 23132, 10, -4 }, { 3394, 10, -4 }, { -3643, 10, -3 }, { -41629, 10, -4 }, { -4954, 10, -3 }, { 4082, 10, -4 }, { 1649, 10, -3 }, { 21315, 10, -4 }, { 3883, 10, -4 }, { -10153, 10, -4 }, { 1784, 10, -4 }, { 18349, 10, -4 }, { 22323, 10, -4 } }, z { { -683, 10, -3 }, { -12831, 10, -4 }, { 6399, 10, -4 }, { -1015, 10, -4 }, { -17842, 10, -4 }, { -9945, 10, -4 }, { 9487, 10, -4 }, { 283, 10, -4 }, { -6719, 10, -4 }, { -9816, 10, -4 }, { 3372, 10, -4 }, { -2923, 10, -4 }, { -3507, 10, -4 }, { -9499, 10, -4 }, { -356, 10, -3 }, { -12049, 10, -4 }, { -2723, 10, -4 }, { -172, 10, -4 }, { -8662, 10, -4 }, { 779, 10, -4 }, { 2171, 10, -4 }, { 10397, 10, -4 }, { 181, 10, -3 }, { 1966, 10, -4 }, { 18703, 10, -4 }, { 10283, 10, -4 }, { 1855, 10, -3 }, { 1327, 10, -3 }, { 5077, 10, -4 }, { -32087, 10, -4 }, { 2594, 10, -3 }, { 11691, 10, -4 }, { 6654, 10, -4 }, { 6838, 10, -4 }, { -129, 10, -2 }, { -1346, 10, -3 }, { -16469, 10, -4 }, { -16308, 10, -4 }, { 9483, 10, -4 }, { 10391, 10, -4 }, { 3571, 10, -4 }, { 3281, 10, -4 }, { -9382, 10, -4 }, { -10173, 10, -4 }, { 4417, 10, -4 }, { -10634, 10, -4 }, { -4463, 10, -4 }, { 25201, 10, -4 }, { 10277, 10, -4 }, { 24951, 10, -4 }, { 15071, 10, -4 }, { -14, 10, -2 }, { 6377, 10, -4 }, { -36442, 10, -4 }, { -35723, 10, -4 }, { -35178, 10, -4 }, { 30966, 10, -4 }, { 2378, 10, -3 }, { 32963, 10, -4 }, { 19659, 10, -4 }, { 2518, 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 "0425C62300000004" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 972872, 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 { "10 15 18335140877589553207", "10165383 225 18413108346716577851", "10190206 1 11240009944786226159", "106641 1 18114187428051270959", "10930396 42 17676486150752690205", "11408170 108 13767923486172475448", "12498461 61 15140682505114346337", "13540713 5 17753348744465768175", "14117953 113 13830133901944149600", "14344974 52 16415471679462236033", "15247644 1 13118005504320753265", "15347590 135 17313099723042927032", "15461852 350 9655582920321165850", "155225 1 17704354359506401144", "15706992 2 17418102014196163419", "16992610 120 14764627512470759653", "1754911 235 15052011269380425112", "1818759 1 12757150169567749008", "19302320 297 18333449872779761908", "19315958 150 18341899554455166230", "2026 5 12035716606077389392", "21895431 317 13190325861297000120", "22224240 67 18410017607569267695", "232437 2 13695587750542646152", "23576562 1 14763761140204516849", "24771293 8 18410294709831395743", "306946 40 17274819165281611096", "4339292 15 10665225960636661442", "44280117 145 17844522408566717222", "4760202 170 15123500446625621314", "59521660 218 14979691948119018804", "636775 8 9079112267611553857", "6673363 416 16128656349849850449", "6691757 9 18260539057027862719", "9953998 17 18334571369901579078" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 62807, 10, -2 }, { 418, 10, -1 }, { 238, 10, -2 }, { 192, 10, -2 }, { 10016, 10, -2 }, { 233, 10, -2 }, { 31, 10, -2 }, { -2855, 10, -2 }, { -3041, 10, -2 }, { -334, 10, -2 }, { -5, 10, -2 }, { 56, 10, -2 }, { -72, 10, -2 }, { 8, 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 { 1308167, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3599, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 4, 11, 41, 98, 51, 60, 54, 70, 72, 34, 92, 64, 38, 18, 33, 8, 21, 84, 63, 5, 43, 65, 71, 62, 10, 15, 77, 28, 104, 79, 93, 47, 48, 97, 73, 74, 87, 17, 27, 49, 42, 89, 13, 2, 20, 76, 30, 68, 90, 82, 23, 103, 24, 69, 86, 35, 53, 80, 45, 85, 88, 36, 40, 96, 55, 1, 7, 56, 14, 95, 39, 26, 22, 83, 6, 31, 25, 78, 37, 57, 16, 59, 32, 81, 52, 58, 100, 19, 29, 3, 66, 50, 101, 61, 9, 46, 75, 91, 12, 94, 44, 99, 67, 102 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "36", "1 -0.08", "12 0.28", "13 0.28", "14 0.08", "15 0.08", "16 0.08", "17 0.05", "18 -0.15", "19 -0.15", "2 -0.36", "20 0.33", "21 0.04", "22 0.23", "23 0.71", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.12", "29 0.28", "3 -0.43", "30 0.28", "31 0.14", "32 -0.3", "4 -0.36", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.36", "50 0.15", "6 -0.57", "60 0.15", "61 0.15", "7 -0.57" } }, { 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 { 13, 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 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "4 8 9 10 11 hydrophobe", "5 1 7 20 21 22 rings", "6 14 15 16 17 18 19 rings", "6 21 22 24 25 26 27 rings" } } }, count { heavy-atom 32, 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 } } }