PC-Compounds ::= { { id { id cid 60159911 }, 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 }, element { cl, cl, s, o, o, o, o, o, n, n, n, n, n, 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 }, charge { { aid 7, value -1 }, { aid 10, value 1 } } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 5, 6, 7, 8, 9, 9, 9, 10, 11, 11, 11, 12, 12, 13, 14, 14, 14, 15, 15, 16, 17, 18, 18, 19, 20, 20, 22, 22, 22, 24, 24, 25, 25, 26, 27, 27, 30 }, aid2 { 26, 28, 16, 29, 21, 22, 21, 23, 10, 10, 20, 23, 36, 15, 13, 29, 40, 29, 30, 30, 17, 18, 21, 16, 17, 19, 31, 19, 32, 33, 24, 25, 23, 34, 35, 26, 37, 27, 38, 28, 28, 39, 41 }, order { single, single, single, single, single, single, double, double, single, double, single, single, single, single, single, single, single, double, single, double, double, single, single, double, single, single, single, double, single, single, double, single, single, single, single, single, single, double, single, double, 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 }, conformers { { x { { -93884, 10, -4 }, { -93599, 10, -4 }, { 55274, 10, -4 }, { -697, 10, -3 }, { 2765, 10, -4 }, { -26932, 10, -4 }, { 56224, 10, -4 }, { 58528, 10, -4 }, { -43085, 10, -4 }, { 52277, 10, -4 }, { 71155, 10, -4 }, { 53859, 10, -4 }, { 72654, 10, -4 }, { 16217, 10, -4 }, { 40245, 10, -4 }, { 40223, 10, -4 }, { 28242, 10, -4 }, { 16196, 10, -4 }, { 28198, 10, -4 }, { -55216, 10, -4 }, { 3703, 10, -4 }, { -19895, 10, -4 }, { -30275, 10, -4 }, { -67292, 10, -4 }, { -55095, 10, -4 }, { -79246, 10, -4 }, { -67048, 10, -4 }, { -79124, 10, -4 }, { 59964, 10, -4 }, { 61936, 10, -4 }, { 28311, 10, -4 }, { 708, 10, -3 }, { 27949, 10, -4 }, { -2018, 10, -3 }, { -22067, 10, -4 }, { -44025, 10, -4 }, { -67343, 10, -4 }, { -46156, 10, -4 }, { -66781, 10, -4 }, { 78007, 10, -4 }, { 59947, 10, -4 } }, y { { -6929, 10, -4 }, { 21836, 10, -4 }, { 7518, 10, -4 }, { -9328, 10, -4 }, { -283, 10, -2 }, { 651, 10, -3 }, { -28003, 10, -4 }, { -17958, 10, -4 }, { -7829, 10, -4 }, { -19906, 10, -4 }, { 24742, 10, -4 }, { 17892, 10, -4 }, { 30928, 10, -4 }, { -11518, 10, -4 }, { -12647, 10, -4 }, { -262, 10, -4 }, { -18274, 10, -4 }, { 869, 10, -4 }, { 6497, 10, -4 }, { -878, 10, -4 }, { -17383, 10, -4 }, { -14032, 10, -4 }, { -38, 10, -2 }, { -6413, 10, -4 }, { 1152, 10, -3 }, { 451, 10, -4 }, { 18383, 10, -4 }, { 12848, 10, -4 }, { 17012, 10, -4 }, { 26455, 10, -4 }, { -27938, 10, -4 }, { 6487, 10, -4 }, { 16162, 10, -4 }, { -15283, 10, -4 }, { -23524, 10, -4 }, { -1679, 10, -3 }, { -16086, 10, -4 }, { 16438, 10, -4 }, { 28036, 10, -4 }, { 26248, 10, -4 }, { 29529, 10, -4 } }, z { { 9221, 10, -4 }, { -5593, 10, -4 }, { -15766, 10, -4 }, { 339, 10, -4 }, { 9011, 10, -4 }, { -5513, 10, -4 }, { -991, 10, -3 }, { 9473, 10, -4 }, { 3793, 10, -4 }, { -1205, 10, -4 }, { -1273, 10, -4 }, { 10193, 10, -4 }, { 10538, 10, -4 }, { -1278, 10, -4 }, { -3537, 10, -4 }, { -9954, 10, -4 }, { 802, 10, -4 }, { -7695, 10, -4 }, { -12032, 10, -4 }, { 1615, 10, -4 }, { 3244, 10, -4 }, { 4312, 10, -4 }, { 244, 10, -4 }, { 5869, 10, -4 }, { -4778, 10, -4 }, { 3734, 10, -4 }, { -6914, 10, -4 }, { -2658, 10, -4 }, { -1396, 10, -4 }, { 17116, 10, -4 }, { 5804, 10, -4 }, { -9526, 10, -4 }, { -17009, 10, -4 }, { 15191, 10, -4 }, { -708, 10, -4 }, { 8527, 10, -4 }, { 10851, 10, -4 }, { -8347, 10, -4 }, { -11911, 10, -4 }, { -858, 10, -3 }, { 27273, 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 "0395F7A700000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 791611, 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 { 63726, 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 18040997370811104777", "10006869 2 18272646853830200260", "10411042 1 17683239163015999194", "11135609 127 18201711860694395446", "11409948 41 15768955489274684148", "11607047 191 18057873823570888880", "125118 31 18409167684258031577", "14933364 13 18186807942273482375", "15289351 153 18341890758483268416", "1577012 14 18272647974268051983", "15840311 113 18409449167771643886", "17686467 74 18334579092906866027", "20157964 124 18343586235583402454", "2026 5 8790895077416493209", "20281389 69 18334297556919554095", "20812841 46 18409163308741132410", "21033648 29 18040999570103560874", "21130935 74 18260550000667752115", "21792934 111 18260541195720583028", "24771293 8 18263075681892353428", "34797466 226 17632867416424649044", "4073 2 17386019381558132187", "4093350 32 18272652333823348614", "444735 82 18407762551384616068", "5265222 85 18342457059165509431", "59682541 35 18261399979496337331" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 57072, 10, -2 }, { 3056, 10, -2 }, { 301, 10, -2 }, { 116, 10, -2 }, { 4448, 10, -2 }, { 52, 10, -2 }, { -6, 10, -2 }, { 1842, 10, -2 }, { -307, 10, -2 }, { -56, 10, -1 }, { -72, 10, -2 }, { -167, 10, -2 }, { 45, 10, -2 }, { 325, 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 { 1199938, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3232, 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 { 2, 59, 69, 81, 80, 25, 60, 13, 23, 123, 58, 57, 54, 83, 34, 75, 104, 96, 51, 46, 53, 124, 127, 128, 94, 105, 100, 45, 99, 74, 126, 82, 29, 15, 52, 125, 41, 106, 87, 114, 61, 9, 18, 33, 4, 78, 37, 70, 107, 116, 113, 93, 71, 115, 44, 117, 121, 122, 36, 67, 95, 31, 50, 3, 79, 72, 110, 48, 17, 49, 7, 84, 35, 109, 63, 11, 102, 91, 1, 90, 77, 40, 12, 32, 22, 85, 101, 43, 27, 108, 47, 14, 62, 103, 39, 76, 119, 10, 89, 120, 92, 28, 19, 26, 118, 5, 64, 6, 16, 42, 88, 66, 112, 30, 73, 56, 111, 86, 24, 97, 21, 65, 38, 55, 68, 98, 20, 8 } } } } }, 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 -0.18", "10 0.91", "11 0.3", "12 -0.57", "13 -0.71", "14 0.09", "15 0.13", "16 0.1", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.18", "20 0.12", "21 0.63", "22 0.34", "23 0.57", "24 -0.15", "25 -0.15", "26 0.18", "27 -0.15", "28 0.18", "29 0.24", "3 -0.16", "30 0.37", "31 0.15", "32 0.15", "33 0.15", "36 0.37", "37 0.15", "38 0.15", "39 0.15", "4 -0.43", "40 0.27", "41 0.15", "5 -0.57", "6 -0.57", "7 -0.52", "8 -0.52", "9 -0.55" } }, { 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 { 9, 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 { "12", "1 11 donor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 7 anion", "1 8 acceptor", "1 9 donor", "3 11 12 29 cation", "3 12 13 30 cation", "5 11 12 13 29 30 rings", "6 14 15 16 17 18 19 rings", "6 20 24 25 26 27 28 rings" } } }, count { heavy-atom 30, 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 9 } } }