PC-Compounds ::= { { id { id cid 23098765 }, 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 { 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, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 24, 25, 25, 26, 27, 28, 28, 29, 29, 30, 30, 31, 31, 32, 32, 32, 33, 34, 34, 34 }, aid2 { 13, 14, 12, 26, 32, 23, 34, 35, 9, 12, 13, 13, 25, 35, 59, 60, 10, 36, 37, 11, 38, 39, 16, 17, 14, 15, 18, 40, 20, 41, 21, 42, 19, 22, 23, 43, 24, 44, 24, 45, 27, 46, 26, 47, 28, 29, 27, 48, 30, 49, 31, 50, 33, 51, 33, 52, 35, 53, 54, 55, 56, 57, 58 }, order { single, single, double, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, double, single, double, single, single, single, double, single, single, single, double, single, double, single, double, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single } }, stereo { planar { left 14, ltop 1, lbottom 12, right 15, rtop 40, rbottom 18, parity opposite, type planar } }, 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 { { 27507, 10, -4 }, { -1085, 10, -4 }, { -5363, 10, -3 }, { -40089, 10, -4 }, { -7972, 10, -3 }, { 22392, 10, -4 }, { 45566, 10, -4 }, { -84115, 10, -4 }, { 24317, 10, -4 }, { 25429, 10, -4 }, { 13262, 10, -4 }, { 9686, 10, -4 }, { 3304, 10, -3 }, { 10982, 10, -4 }, { 534, 10, -4 }, { 1266, 10, -3 }, { 2617, 10, -4 }, { -13665, 10, -4 }, { -20289, 10, -4 }, { 1414, 10, -4 }, { -8629, 10, -4 }, { -20467, 10, -4 }, { -33717, 10, -4 }, { -9232, 10, -4 }, { 54457, 10, -4 }, { -4052, 10, -3 }, { -33895, 10, -4 }, { 58992, 10, -4 }, { 5872, 10, -3 }, { 67791, 10, -4 }, { 67517, 10, -4 }, { -61572, 10, -4 }, { 72054, 10, -4 }, { -32427, 10, -4 }, { -75886, 10, -4 }, { 15863, 10, -4 }, { 3342, 10, -3 }, { 34301, 10, -4 }, { 27066, 10, -4 }, { 2089, 10, -4 }, { 20899, 10, -4 }, { 296, 10, -3 }, { -14502, 10, -4 }, { 957, 10, -4 }, { -16919, 10, -4 }, { -15413, 10, -4 }, { -17977, 10, -4 }, { -38719, 10, -4 }, { 55745, 10, -4 }, { 5526, 10, -3 }, { 71325, 10, -4 }, { 70838, 10, -4 }, { -58284, 10, -4 }, { -61259, 10, -4 }, { 78905, 10, -4 }, { -39018, 10, -4 }, { -24073, 10, -4 }, { -29201, 10, -4 }, { -94009, 10, -4 }, { -80676, 10, -4 } }, y { { -15174, 10, -4 }, { 4819, 10, -4 }, { -55, 10, -2 }, { 6185, 10, -4 }, { -568, 10, -3 }, { 4542, 10, -4 }, { -1, 10, -2 }, { -23916, 10, -4 }, { 15771, 10, -4 }, { 29107, 10, -4 }, { 32258, 10, -4 }, { 209, 10, -4 }, { -2325, 10, -4 }, { -11333, 10, -4 }, { -17714, 10, -4 }, { 28093, 10, -4 }, { 39339, 10, -4 }, { -14496, 10, -4 }, { -5576, 10, -4 }, { 31006, 10, -4 }, { 42253, 10, -4 }, { -20372, 10, -4 }, { -2528, 10, -4 }, { 38085, 10, -4 }, { -8657, 10, -4 }, { -8405, 10, -4 }, { -17328, 10, -4 }, { -5338, 10, -4 }, { -20475, 10, -4 }, { -13833, 10, -4 }, { -28972, 10, -4 }, { -15701, 10, -4 }, { -25651, 10, -4 }, { 11756, 10, -4 }, { -14348, 10, -4 }, { 16067, 10, -4 }, { 14117, 10, -4 }, { 29094, 10, -4 }, { 37158, 10, -4 }, { -2611, 10, -3 }, { 22616, 10, -4 }, { 42616, 10, -4 }, { -1322, 10, -4 }, { 27774, 10, -4 }, { 47765, 10, -4 }, { -27294, 10, -4 }, { 40394, 10, -4 }, { -21899, 10, -4 }, { 3857, 10, -4 }, { -23146, 10, -4 }, { -11245, 10, -4 }, { -38173, 10, -4 }, { -25751, 10, -4 }, { -14609, 10, -4 }, { -32266, 10, -4 }, { 18559, 10, -4 }, { 17736, 10, -4 }, { 4046, 10, -4 }, { -24207, 10, -4 }, { -30969, 10, -4 } }, z { { 3571, 10, -4 }, { -12044, 10, -4 }, { -3079, 10, -4 }, { 18187, 10, -4 }, { 3327, 10, -4 }, { -12192, 10, -4 }, { -882, 10, -3 }, { -10003, 10, -4 }, { -21254, 10, -4 }, { -13904, 10, -4 }, { -5554, 10, -4 }, { -8513, 10, -4 }, { -6831, 10, -4 }, { 746, 10, -4 }, { 6043, 10, -4 }, { 7745, 10, -4 }, { -11133, 10, -4 }, { 3683, 10, -4 }, { 12115, 10, -4 }, { 15464, 10, -4 }, { -3412, 10, -4 }, { -6983, 10, -4 }, { 988, 10, -3 }, { 9886, 10, -4 }, { -2072, 10, -4 }, { -786, 10, -4 }, { -9216, 10, -4 }, { 10696, 10, -4 }, { -8132, 10, -4 }, { 174, 10, -2 }, { -1426, 10, -4 }, { -9102, 10, -4 }, { 1134, 10, -3 }, { 2885, 10, -3 }, { -4474, 10, -4 }, { -28232, 10, -4 }, { -27126, 10, -4 }, { -7438, 10, -4 }, { -21177, 10, -4 }, { 12789, 10, -4 }, { 12243, 10, -4 }, { -21488, 10, -4 }, { 20254, 10, -4 }, { 25823, 10, -4 }, { -7755, 10, -4 }, { -13675, 10, -4 }, { 15895, 10, -4 }, { -17804, 10, -4 }, { 15498, 10, -4 }, { -18085, 10, -4 }, { 27338, 10, -4 }, { -6146, 10, -4 }, { -6148, 10, -4 }, { -19999, 10, -4 }, { 1656, 10, -3 }, { 34342, 10, -4 }, { 25149, 10, -4 }, { 3593, 10, -3 }, { -7778, 10, -4 }, { -16443, 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 "0160758D00000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1108379, 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 { 45685, 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 { "10674148 151 12757149087246351338", "10930396 42 18267276847566638058", "11456790 92 18335148587994723585", "11720765 8 18263362645410539324", "12156800 1 17974536179421841600", "12166972 35 18412261761734127865", "12422481 6 18129676179674823776", "12633046 712 17679327366271850915", "13782708 43 17023765539890312883", "14068700 675 18335983090923004660", "15975801 100 16445016506869884573", "19301679 30 18265328418199332358", "21344244 181 11314300599890836008", "21779490 27 17274812594050317559", "23559900 14 18269829990601678259", "249057 25 18343033202598360043", "249057 3 18411132580594389671", "25019877 29 16774078466577592887", "3504750 166 18195797484770755750", "392239 28 18271812259790221648", "4066623 53 18334570269926358293", "4112364 45 14620222113543890722", "508180 173 18045189766204596733", "5758199 1 9511458931208694815", "6004065 56 18410292540335275614" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 68571, 10, -2 }, { 1822, 10, -2 }, { 473, 10, -2 }, { 178, 10, -2 }, { 1096, 10, -2 }, { 626, 10, -2 }, { -67, 10, -2 }, { -2288, 10, -2 }, { -81, 10, -2 }, { -105, 10, -2 }, { 42, 10, -2 }, { 7, 10, -2 }, { 8, 10, -1 }, { -283, 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 { 1475393, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3784, 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 { 2, 50, 52, 3, 25, 29, 20, 18, 19, 39, 64, 53, 74, 69, 67, 65, 54, 30, 36, 24, 58, 45, 31, 23, 61, 55, 49, 46, 56, 62, 22, 43, 7, 32, 33, 48, 51, 8, 76, 44, 26, 71, 14, 16, 13, 68, 12, 34, 35, 41, 9, 10, 75, 47, 38, 63, 70, 11, 1, 73, 37, 40, 66, 15, 59, 60, 42, 57, 72, 27, 4, 5, 21, 6, 28, 17 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "51", "1 -0.24", "10 0.14", "11 -0.14", "12 0.62", "13 0.65", "14 0.12", "15 -0.18", "16 -0.15", "17 -0.15", "18 0.03", "19 -0.15", "2 -0.57", "20 -0.15", "21 -0.15", "22 -0.15", "23 0.08", "24 -0.15", "25 0.18", "26 0.08", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.36", "30 -0.15", "31 -0.15", "32 0.34", "33 -0.15", "34 0.28", "35 0.57", "4 -0.36", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.57", "50 0.15", "51 0.15", "52 0.15", "55 0.15", "59 0.37", "6 -0.42", "60 0.37", "7 -0.63", "8 -0.8", "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 { 94, 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 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 8 donor", "5 1 6 12 13 14 rings", "6 11 16 17 20 21 24 rings", "6 18 19 22 23 26 27 rings", "6 25 28 29 30 31 33 rings" } } }, count { heavy-atom 35, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }