PC-Compounds ::= { { id { id cid 44063587 }, 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 }, element { o, o, n, n, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 11, 13, 14, 14, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 22, 23, 23, 24, 24, 25 }, aid2 { 13, 22, 25, 7, 8, 11, 9, 10, 13, 12, 14, 36, 12, 15, 9, 26, 27, 10, 28, 29, 30, 31, 32, 33, 12, 34, 35, 16, 15, 17, 18, 19, 37, 20, 38, 21, 39, 22, 40, 21, 41, 42, 23, 24, 43, 25, 44, 45 }, order { double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, double, single, single, single, single, single, single, single, double, single, single, double, single, single, double, single, single } }, stereo { planar { left 16, ltop 13, lbottom 37, right 19, rtop 40, rbottom 22, 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 }, conformers { { x { { 28921, 10, -4 }, { 64766, 10, -4 }, { -10479, 10, -4 }, { 14843, 10, -4 }, { -40924, 10, -4 }, { -41918, 10, -4 }, { -7534, 10, -4 }, { 179, 10, -3 }, { 2715, 10, -4 }, { 12441, 10, -4 }, { -20651, 10, -4 }, { -34529, 10, -4 }, { 27258, 10, -4 }, { -53261, 10, -4 }, { -53641, 10, -4 }, { 39301, 10, -4 }, { -63798, 10, -4 }, { -65139, 10, -4 }, { 50538, 10, -4 }, { -75163, 10, -4 }, { -75842, 10, -4 }, { 63292, 10, -4 }, { 75054, 10, -4 }, { 84352, 10, -4 }, { 77608, 10, -4 }, { -166, 10, -2 }, { -3693, 10, -4 }, { 5809, 10, -4 }, { -365, 10, -4 }, { 5127, 10, -4 }, { -1426, 10, -4 }, { 9198, 10, -4 }, { 21521, 10, -4 }, { -20531, 10, -4 }, { -18779, 10, -4 }, { -37233, 10, -4 }, { 39068, 10, -4 }, { -63247, 10, -4 }, { -65764, 10, -4 }, { 5064, 10, -3 }, { -83625, 10, -4 }, { -8481, 10, -3 }, { 76799, 10, -4 }, { 94675, 10, -4 }, { 8038, 10, -3 } }, y { { 24376, 10, -4 }, { -11445, 10, -4 }, { -5536, 10, -4 }, { 5853, 10, -4 }, { -12759, 10, -4 }, { 285, 10, -3 }, { 856, 10, -3 }, { -13561, 10, -4 }, { 14037, 10, -4 }, { -8554, 10, -4 }, { -10653, 10, -4 }, { -6577, 10, -4 }, { 12167, 10, -4 }, { -6934, 10, -4 }, { 2776, 10, -4 }, { 3632, 10, -4 }, { -9256, 10, -4 }, { 10735, 10, -4 }, { 8168, 10, -4 }, { -1242, 10, -4 }, { 8582, 10, -4 }, { 801, 10, -4 }, { 4841, 10, -4 }, { -5594, 10, -4 }, { -15266, 10, -4 }, { 14667, 10, -4 }, { 9709, 10, -4 }, { -13285, 10, -4 }, { -24043, 10, -4 }, { 24404, 10, -4 }, { 14096, 10, -4 }, { -10172, 10, -4 }, { -14394, 10, -4 }, { -21642, 10, -4 }, { -7532, 10, -4 }, { -2028, 10, -3 }, { -5895, 10, -4 }, { -16886, 10, -4 }, { 18394, 10, -4 }, { 17817, 10, -4 }, { -2694, 10, -4 }, { 14655, 10, -4 }, { 14126, 10, -4 }, { -6013, 10, -4 }, { -2492, 10, -3 } }, z { { 4748, 10, -4 }, { 4879, 10, -4 }, { -2702, 10, -4 }, { 4673, 10, -4 }, { 2682, 10, -4 }, { -1311, 10, -3 }, { -5607, 10, -4 }, { -3603, 10, -4 }, { 43, 10, -2 }, { 6189, 10, -4 }, { -11878, 10, -4 }, { -7701, 10, -4 }, { 4866, 10, -4 }, { 4065, 10, -4 }, { -5904, 10, -4 }, { 5324, 10, -4 }, { 12911, 10, -4 }, { -7275, 10, -4 }, { -372, 10, -4 }, { 11403, 10, -4 }, { 1496, 10, -4 }, { -827, 10, -4 }, { -6705, 10, -4 }, { -4469, 10, -4 }, { 2619, 10, -4 }, { -4794, 10, -4 }, { -15833, 10, -4 }, { -13822, 10, -4 }, { -1198, 10, -4 }, { 1727, 10, -4 }, { 14461, 10, -4 }, { 16542, 10, -4 }, { 4635, 10, -4 }, { -11957, 10, -4 }, { -22235, 10, -4 }, { 835, 10, -3 }, { 10445, 10, -4 }, { 20592, 10, -4 }, { -1494, 10, -3 }, { -5393, 10, -4 }, { 18074, 10, -4 }, { 571, 10, -4 }, { -11962, 10, -4 }, { -7624, 10, -4 }, { 6592, 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 "02A05B6300000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 447425, 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 { 45781, 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 { "10299344 5 17240482511381664418", "10429389 143 11383835948118453379", "10670039 82 16343987979872252787", "10674148 151 18409164412120336288", "10883706 142 16056884641920479375", "11089746 13 16056878057165753153", "11315181 36 7997972380373084423", "11724838 91 8070026671327778634", "12592606 108 18201433709621783399", "13914758 101 15339125627865059274", "14123256 10 12251901499038390174", "14216079 64 17632302229843325718", "14251752 14 18410570674280461180", "14251764 18 16487257655510405567", "14251764 46 16298386859996048051", "14344974 204 18045231685265994283", "14347424 109 16845566540084588936", "14429380 56 9007051341016997842", "14856354 85 16805326621762779627", "14933364 13 17967812756059179004", "15183329 4 18060418010744119998", "15728490 51 12251910303785053769", "18335252 98 15140960643201803608", "18608769 82 17894912944678247378", "20105231 36 18260271841215805314", "21095086 128 15791728599087107978", "21150785 3 14779267514394973522", "21267235 1 18408042913880101932", "21365058 27 15719392832511839771", "21792934 111 18130777959383072600", "21792938 703 13335031464771333641", "21792961 116 18261947453717272348", "22224240 67 8934999266138314260", "23035841 295 17386001780064169290", "23559900 14 18128525145840963144", "246663 6 17894915135084895682", "2838139 119 16988844995374496873", "28498 318 18130788936960316846", "3004659 81 18335698352583220276", "3009799 131 12823300104234583435", "3178227 256 18410015446551579258", "328311 84 18334014999368543682", "335352 9 18343861138700760516", "34797466 226 15864073170308468718", "4325135 7 12468356860067511075", "437795 51 17967814920950219146", "439807 62 18336264562385385178", "444769 64 18131631196942381015", "45270241 37 18041006151058809566", "5207 217 10737284645047773048", "5381727 24 17203609303441233199", "5470011 282 17894917322262499334", "559249 180 17417806287948668711", "5758199 1 13695585538017537384", "59682541 35 11169920484919590236", "59755656 215 18272651225552753646", "59755656 520 18259980509210106667", "6394761 36 17489588956866250840" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 48283, 10, -2 }, { 2674, 10, -2 }, { 155, 10, -2 }, { 103, 10, -2 }, { 157, 10, -1 }, { 27, 10, -2 }, { -4, 10, -2 }, { -291, 10, -2 }, { 154, 10, -2 }, { 82, 10, -2 }, { 14, 10, -2 }, { -117, 10, -2 }, { -8, 10, -2 }, { 51, 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 { 1046421, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2628, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 109, 29, 32, 69, 119, 140, 73, 61, 118, 30, 102, 72, 106, 53, 95, 54, 19, 123, 141, 42, 41, 60, 82, 87, 144, 107, 26, 77, 17, 80, 139, 79, 115, 125, 116, 48, 24, 36, 18, 46, 120, 47, 86, 147, 34, 131, 129, 16, 64, 117, 84, 104, 33, 67, 88, 148, 39, 132, 59, 71, 43, 128, 108, 9, 74, 55, 114, 22, 44, 113, 89, 15, 101, 51, 122, 134, 49, 105, 63, 149, 93, 111, 135, 138, 27, 91, 14, 21, 62, 3, 28, 35, 70, 124, 23, 145, 25, 37, 136, 100, 65, 127, 78, 142, 85, 12, 103, 66, 68, 92, 130, 143, 57, 75, 133, 56, 81, 90, 11, 99, 126, 137, 38, 20, 58, 13, 110, 40, 10, 96, 4, 83, 121, 146, 52, 5, 7, 2, 45, 97, 76, 8, 6, 98, 94, 112, 31, 50 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "35", "1 -0.57", "10 0.3", "11 0.45", "12 0.01", "13 0.62", "14 -0.15", "15 0.23", "16 -0.14", "17 -0.15", "18 -0.15", "19 -0.11", "2 -0.28", "20 -0.15", "21 -0.15", "22 0.09", "23 -0.15", "24 -0.15", "25 -0.01", "3 -0.81", "36 0.27", "37 0.15", "38 0.15", "39 0.15", "4 -0.66", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "5 0.03", "6 -0.57", "7 0.27", "8 0.27", "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 { 62, 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 1 acceptor", "1 2 acceptor", "1 3 cation", "1 5 donor", "3 5 6 12 cation", "5 2 22 23 24 25 rings", "5 5 6 12 14 15 rings", "6 14 15 17 18 20 21 rings", "6 3 4 7 8 9 10 rings" } } }, count { heavy-atom 25, 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 1 } } }