PC-Compound ::= { id { id cid 53377398 }, 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 { s, s, s, o, o, o, o, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 5, 5, 6, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 21, 22, 23, 23, 24, 24, 25 }, aid2 { 13, 18, 20, 22, 25, 10, 14, 19, 37, 19, 21, 18, 20, 36, 20, 21, 38, 11, 15, 16, 12, 26, 27, 13, 17, 14, 28, 29, 30, 31, 32, 33, 34, 35, 18, 19, 22, 23, 24, 39, 25, 40, 41 }, order { single, single, double, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, double, 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 { { -1469, 10, -3 }, { 13675, 10, -4 }, { 59185, 10, -4 }, { -53802, 10, -4 }, { -20856, 10, -4 }, { -1319, 10, -4 }, { 29027, 10, -4 }, { 6777, 10, -4 }, { 29924, 10, -4 }, { -54127, 10, -4 }, { -41878, 10, -4 }, { -29404, 10, -4 }, { -30049, 10, -4 }, { -42682, 10, -4 }, { -66959, 10, -4 }, { -5495, 10, -3 }, { -15935, 10, -4 }, { -6907, 10, -4 }, { -11831, 10, -4 }, { 16461, 10, -4 }, { 35405, 10, -4 }, { 50238, 10, -4 }, { 58422, 10, -4 }, { 72219, 10, -4 }, { 74055, 10, -4 }, { -43338, 10, -4 }, { -40945, 10, -4 }, { -4421, 10, -3 }, { -42649, 10, -4 }, { -67079, 10, -4 }, { -68009, 10, -4 }, { -75801, 10, -4 }, { -56589, 10, -4 }, { -45821, 10, -4 }, { -63148, 10, -4 }, { 10708, 10, -4 }, { -17891, 10, -4 }, { 36613, 10, -4 }, { 54764, 10, -4 }, { 80383, 10, -4 }, { 83418, 10, -4 } }, y { { -19102, 10, -4 }, { -29312, 10, -4 }, { -1131, 10, -3 }, { -11786, 10, -4 }, { 26107, 10, -4 }, { 24915, 10, -4 }, { 11687, 10, -4 }, { -4376, 10, -4 }, { -10108, 10, -4 }, { 2119, 10, -4 }, { 953, 10, -3 }, { 1507, 10, -4 }, { -11941, 10, -4 }, { -19502, 10, -4 }, { 7892, 10, -4 }, { 3617, 10, -4 }, { 5983, 10, -4 }, { -4223, 10, -4 }, { 19446, 10, -4 }, { -14044, 10, -4 }, { 1949, 10, -4 }, { 2414, 10, -4 }, { 1272, 10, -3 }, { 9302, 10, -4 }, { -3483, 10, -4 }, { 10912, 10, -4 }, { 19447, 10, -4 }, { -21745, 10, -4 }, { -28962, 10, -4 }, { 6487, 10, -4 }, { 18581, 10, -4 }, { 2689, 10, -4 }, { 14055, 10, -4 }, { 225, 10, -4 }, { -2433, 10, -4 }, { 4962, 10, -4 }, { 35243, 10, -4 }, { -17221, 10, -4 }, { 2228, 10, -3 }, { 15886, 10, -4 }, { -8602, 10, -4 } }, z { { -3194, 10, -4 }, { 10738, 10, -4 }, { 2744, 10, -4 }, { 841, 10, -4 }, { 13278, 10, -4 }, { 1722, 10, -4 }, { -562, 10, -3 }, { 453, 10, -4 }, { 2944, 10, -4 }, { -3068, 10, -4 }, { 2886, 10, -4 }, { 1132, 10, -4 }, { -1812, 10, -4 }, { -4036, 10, -4 }, { 3066, 10, -4 }, { -18343, 10, -4 }, { 2364, 10, -4 }, { 251, 10, -4 }, { 5474, 10, -4 }, { 4349, 10, -4 }, { -1732, 10, -4 }, { -224, 10, -3 }, { -6315, 10, -4 }, { -5334, 10, -4 }, { -546, 10, -4 }, { 13682, 10, -4 }, { -1683, 10, -4 }, { -14643, 10, -4 }, { 1472, 10, -4 }, { 13937, 10, -4 }, { 935, 10, -4 }, { -797, 10, -4 }, { -2123, 10, -3 }, { -23341, 10, -4 }, { -22378, 10, -4 }, { -442, 10, -4 }, { 15272, 10, -4 }, { 5802, 10, -4 }, { -9842, 10, -4 }, { -8004, 10, -4 }, { 1177, 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 "032E797600000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 751998, 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 { 61048, 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 { "10411042 1 18054224604128352687", "10595046 47 18411983555633815226", "10730089 173 18413952788821167806", "10906281 52 18201162028061576603", "10968037 39 18411699894075600295", "11135926 11 18335696118319654751", "11315181 36 17988648522706258569", "11524674 6 15985104128021081343", "11578080 2 17387959898973367365", "12107698 1 17632856430373598680", "12166972 35 18040718099728000572", "12236239 1 18333731329700558998", "12788726 201 18059292046592240009", "12838862 33 18337936948559934540", "13533116 47 18260260820878044770", "13631057 29 18264205980136279339", "13782708 43 16200144443508226934", "13911987 19 18340473488290172303", "13914758 101 17095234788059803740", "14251752 14 18113892745607338516", "14931854 50 18412266112736666860", "15183329 4 18342745100793222526", "15927050 60 17550947426709206116", "16087824 20 18268995298637742313", "18681886 176 18337949099491484880", "20642791 35 18272923955775797721", "21236236 1 18202005387064911569", "21267235 1 18340773740499974979", "221357 26 18060138739507937368", "23402539 116 18343017817698679238", "23559900 14 18270674397697962769", "3004659 81 18334010627387540696", "335352 9 18342734123194450341", "34797466 226 17203614809446978820", "34934 24 18411134728019677215", "350125 39 18410291411153963520", "3545911 37 18409449180862312614", "4073 2 17822297946186159242", "4258327 124 16879089610117439878", "4325135 7 18413109450934317900", "4340502 62 16950287282513869907", "54039377 194 17774149254412318679", "5486654 2 18411699897943624498", "59755656 215 18341897368606716102", "59755656 520 17530679944122453978", "6138700 20 18410294717803761388", "7226269 152 18410573989942277649" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 4926, 10, -1 }, { 1845, 10, -2 }, { 245, 10, -2 }, { 95, 10, -2 }, { 1698, 10, -2 }, { 4, 10, -1 }, { 12, 10, -2 }, { -314, 10, -2 }, { 375, 10, -2 }, { -34, 10, -2 }, { -68, 10, -2 }, { -71, 10, -2 }, { -12, 10, -2 }, { -123, 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 { 1019334, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2832, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 17, 22, 34, 31, 35, 13, 29, 16, 24, 5, 30, 45, 9, 40, 2, 41, 28, 10, 42, 6, 32, 19, 4, 27, 26, 20, 23, 21, 25, 38, 43, 3, 44, 33, 15, 37, 12, 14, 8, 7, 18, 36, 39, 11 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value slist { "29", "1 -0.08", "10 0.28", "11 0.18", "12 -0.18", "13 -0.14", "14 0.46", "17 -0.09", "18 0.1", "19 0.81", "2 -0.38", "20 0.5", "21 0.71", "22 -0.05", "23 -0.15", "24 -0.15", "25 -0.11", "3 -0.08", "36 0.37", "37 0.5", "38 0.37", "39 0.15", "4 -0.56", "40 0.15", "41 0.15", "5 -0.65", "6 -0.57", "7 -0.57", "8 -0.49", "9 -0.49" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value fval { 68, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.05.21" }, value slist { "12", "1 2 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 8 donor", "1 9 donor", "3 10 15 16 hydrophobe", "3 5 6 19 anion", "5 1 12 13 17 18 rings", "5 3 22 23 24 25 rings", "6 4 10 11 12 13 14 rings" } } }, count { heavy-atom 25, 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 11 } }