PC-Compound ::= { id { id cid 9608168 }, 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, 62, 63, 64, 65, 66, 67 }, element { 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, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 6, 7, 7, 8, 8, 9, 9, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 15, 15, 16, 16, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 24, 25, 25, 25, 26, 27, 27, 28, 28, 29, 29, 29, 31, 31, 31, 32, 33, 33, 33, 34, 34, 35, 35, 37, 37, 38, 38, 39 }, aid2 { 12, 16, 9, 25, 10, 30, 18, 31, 30, 36, 8, 26, 36, 64, 10, 14, 15, 14, 17, 26, 13, 40, 41, 21, 22, 42, 17, 43, 19, 20, 44, 23, 24, 23, 45, 24, 46, 27, 47, 28, 48, 49, 50, 33, 51, 52, 53, 32, 54, 32, 55, 30, 34, 35, 36, 56, 57, 58, 59, 60, 61, 37, 62, 38, 63, 39, 65, 39, 66, 67 }, order { single, single, single, single, single, single, single, single, double, double, single, double, single, single, double, single, single, double, single, single, single, single, single, double, single, single, double, single, double, single, single, double, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single } }, stereo { planar { left 7, ltop -1, lbottom 8, right 26, rtop 53, rbottom 11, 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, 61, 62, 63, 64, 65, 66, 67 }, conformers { { x { { 87686, 10, -4 }, { -56844, 10, -4 }, { -72302, 10, -4 }, { 34836, 10, -4 }, { -76566, 10, -4 }, { 9368, 10, -4 }, { -9782, 10, -4 }, { 3151, 10, -4 }, { -51224, 10, -4 }, { -58983, 10, -4 }, { -31726, 10, -4 }, { 92899, 10, -4 }, { 107356, 10, -4 }, { -37593, 10, -4 }, { -53115, 10, -4 }, { 74672, 10, -4 }, { -39488, 10, -4 }, { 47989, 10, -4 }, { 68944, 10, -4 }, { 67059, 10, -4 }, { 117247, 10, -4 }, { 110903, 10, -4 }, { 55601, 10, -4 }, { 53719, 10, -4 }, { -56049, 10, -4 }, { -17331, 10, -4 }, { 130685, 10, -4 }, { 124342, 10, -4 }, { -94771, 10, -4 }, { -80438, 10, -4 }, { 26059, 10, -4 }, { 134232, 10, -4 }, { -68011, 10, -4 }, { -104557, 10, -4 }, { -9845, 10, -3 }, { 12117, 10, -4 }, { -118021, 10, -4 }, { -111915, 10, -4 }, { -1217, 10, -2 }, { 8746, 10, -3 }, { 92236, 10, -4 }, { -31643, 10, -4 }, { -59101, 10, -4 }, { -35053, 10, -4 }, { 74823, 10, -4 }, { 70846, 10, -4 }, { 114615, 10, -4 }, { 10329, 10, -3 }, { 51188, 10, -4 }, { 48192, 10, -4 }, { -46807, 10, -4 }, { -55974, 10, -4 }, { -13331, 10, -4 }, { 138387, 10, -4 }, { 127104, 10, -4 }, { 28897, 10, -4 }, { 25786, 10, -4 }, { 144695, 10, -4 }, { -68336, 10, -4 }, { -77329, 10, -4 }, { -67662, 10, -4 }, { -101899, 10, -4 }, { -91162, 10, -4 }, { 5867, 10, -4 }, { -125642, 10, -4 }, { -114788, 10, -4 }, { -132183, 10, -4 } }, y { { 3963, 10, -4 }, { 12359, 10, -4 }, { -9803, 10, -4 }, { 16643, 10, -4 }, { -573, 10, -4 }, { 20134, 10, -4 }, { 866, 10, -4 }, { -755, 10, -4 }, { 1546, 10, -4 }, { -9577, 10, -4 }, { -9361, 10, -4 }, { -7657, 10, -4 }, { -9232, 10, -4 }, { 1654, 10, -4 }, { -2059, 10, -3 }, { 7097, 10, -4 }, { -20483, 10, -4 }, { 13495, 10, -4 }, { 18318, 10, -4 }, { -924, 10, -4 }, { -3262, 10, -4 }, { -16662, 10, -4 }, { 21518, 10, -4 }, { 2276, 10, -4 }, { 24819, 10, -4 }, { -9243, 10, -4 }, { -4725, 10, -4 }, { -18126, 10, -4 }, { -5373, 10, -4 }, { -4798, 10, -4 }, { 5936, 10, -4 }, { -12157, 10, -4 }, { 33303, 10, -4 }, { -958, 10, -4 }, { -10323, 10, -4 }, { 9453, 10, -4 }, { -1494, 10, -4 }, { -10859, 10, -4 }, { -6444, 10, -4 }, { -16646, 10, -4 }, { -6719, 10, -4 }, { 10347, 10, -4 }, { -2929, 10, -3 }, { -29135, 10, -4 }, { 246, 10, -2 }, { -9762, 10, -4 }, { 2574, 10, -4 }, { -21342, 10, -4 }, { 30266, 10, -4 }, { -4063, 10, -4 }, { 29921, 10, -4 }, { 233, 10, -2 }, { -18291, 10, -4 }, { -72, 10, -4 }, { -23907, 10, -4 }, { -3238, 10, -4 }, { 4104, 10, -4 }, { -13293, 10, -4 }, { 34944, 10, -4 }, { 28237, 10, -4 }, { 43004, 10, -4 }, { 2936, 10, -4 }, { -13853, 10, -4 }, { -9439, 10, -4 }, { 1943, 10, -4 }, { -1471, 10, -3 }, { -6861, 10, -4 } }, z { { -3314, 10, -4 }, { -11862, 10, -4 }, { -5365, 10, -4 }, { 6653, 10, -4 }, { 15612, 10, -4 }, { -659, 10, -4 }, { 3719, 10, -4 }, { 7328, 10, -4 }, { -5778, 10, -4 }, { -2514, 10, -4 }, { 342, 10, -3 }, { 3118, 10, -4 }, { -58, 10, -3 }, { -2811, 10, -4 }, { 372, 10, -3 }, { -845, 10, -4 }, { 6686, 10, -4 }, { 4184, 10, -4 }, { -6832, 10, -4 }, { 7658, 10, -4 }, { 7236, 10, -4 }, { -1184, 10, -3 }, { -4318, 10, -4 }, { 10172, 10, -4 }, { -4967, 10, -4 }, { 6572, 10, -4 }, { 3794, 10, -4 }, { -15282, 10, -4 }, { 985, 10, -4 }, { 4822, 10, -4 }, { 9431, 10, -4 }, { -7466, 10, -4 }, { -872, 10, -3 }, { 9891, 10, -4 }, { -11527, 10, -4 }, { 4746, 10, -4 }, { 6287, 10, -4 }, { -1513, 10, -3 }, { -6223, 10, -4 }, { -74, 10, -4 }, { 1404, 10, -3 }, { -549, 10, -3 }, { 6285, 10, -4 }, { 11545, 10, -4 }, { -13467, 10, -4 }, { 12673, 10, -4 }, { 16018, 10, -4 }, { -18026, 10, -4 }, { -9012, 10, -4 }, { 17046, 10, -4 }, { -7889, 10, -4 }, { 5899, 10, -4 }, { 11521, 10, -4 }, { 9875, 10, -4 }, { -24052, 10, -4 }, { 4105, 10, -4 }, { 20231, 10, -4 }, { -10147, 10, -4 }, { -19542, 10, -4 }, { -5991, 10, -4 }, { -3687, 10, -4 }, { 19682, 10, -4 }, { -18766, 10, -4 }, { 11837, 10, -4 }, { 1322, 10, -3 }, { -24871, 10, -4 }, { -9029, 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 "00929BE800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1328781, 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 { 55839, 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 { "10580692 12 18335137574796541650", "11408170 108 17489033674184256254", "11410812 94 15554164758057621337", "12013929 2 18335419075537807355", "12559415 86 17313378985984795183", "12559415 90 17060619997786331057", "12664476 115 18343299297561571105", "14251920 17 10881400945831401490", "14344974 52 12901554559556462466", "15247644 1 17917709136927901095", "16728433 110 18131348649215649384", "16992610 120 15140962867942083234", "20501277 279 11024106551874549350", "21102433 48 16988561308199816670", "21792961 116 18272652351034768769", "232437 2 18413951693509431938", "23399689 5 10665233645510125042", "3092352 35 17988923406285451823", "3991529 128 14923942350016679055", "4874694 18 12607407702113322788", "5028188 123 14273742871385803819", "5381727 24 17132113572524220359", "57303763 176 18059581248632269993", "57303763 39 13262689166727232889", "57828716 8 16774072995490844943", "9663363 56 14261635027686718387", "9937071 3 18131636682602184742" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 75742, 10, -2 }, { 6465, 10, -2 }, { 221, 10, -2 }, { 116, 10, -2 }, { 8156, 10, -2 }, { 136, 10, -2 }, { -14, 10, -2 }, { -2718, 10, -2 }, { -1337, 10, -2 }, { -68, 10, -2 }, { -62, 10, -2 }, { -37, 10, -2 }, { -17, 10, -2 }, { 177, 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 { 1629355, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 4125, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 15, 16, 7, 5, 14, 27, 22, 10, 30, 13, 31, 32, 24, 23, 20, 21, 8, 19, 6, 29, 28, 18, 17, 2, 4, 12, 9, 11, 3, 25, 26, 33 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "57", "1 -0.36", "10 0.08", "11 0.09", "12 0.42", "13 -0.14", "14 -0.15", "15 -0.15", "16 0.08", "17 -0.15", "18 0.08", "19 -0.15", "2 -0.36", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 0.28", "26 0.3", "27 -0.15", "28 -0.15", "29 0.09", "3 -0.23", "30 0.63", "31 0.34", "32 -0.15", "34 -0.15", "35 -0.15", "36 0.57", "37 -0.15", "38 -0.15", "39 -0.15", "4 -0.36", "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", "53 0.06", "54 0.15", "55 0.15", "58 0.15", "6 -0.57", "62 0.15", "63 0.15", "64 0.37", "65 0.15", "66 0.15", "67 0.15", "7 -0.51", "8 -0.37", "9 0.08" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 14, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.02.08" }, value slist { "11", "1 1 acceptor", "1 2 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 8 donor", "6 13 21 22 27 28 32 rings", "6 16 18 19 20 23 24 rings", "6 29 34 35 37 38 39 rings", "6 9 10 11 14 15 17 rings" } } }, count { heavy-atom 39, 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 } }