PC-Compounds ::= { { id { id cid 18609810 }, 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 }, element { s, o, 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, 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, 4, 4, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 13, 13, 14, 14, 14, 15, 16, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 24, 25, 25, 26, 26 }, aid2 { 10, 14, 12, 16, 17, 38, 17, 27, 46, 10, 12, 13, 11, 16, 30, 18, 36, 37, 11, 28, 12, 29, 15, 17, 15, 31, 32, 19, 18, 20, 33, 21, 34, 22, 23, 24, 35, 25, 39, 26, 40, 41, 42, 43, 27, 44, 27, 45 }, order { single, single, double, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, double, single, single, single, single, double, single, single, single } }, stereo { tetrahedral { center 10, above 1, top 11, bottom 7, below 28, parity counterclockwise, type tetrahedral }, tetrahedral { center 11, above 8, top 10, bottom 12, below 29, parity any, type tetrahedral }, tetrahedral { center 18, above 9, top 16, bottom 20, below 33, parity any, type tetrahedral }, planar { left 19, ltop 15, lbottom 34, right 21, rtop 35, rbottom 24, 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 }, conformers { { x { { 15522, 10, -4 }, { 15163, 10, -4 }, { -219, 10, -2 }, { 30923, 10, -4 }, { 49449, 10, -4 }, { -47195, 10, -4 }, { 18582, 10, -4 }, { -11874, 10, -4 }, { -46457, 10, -4 }, { 8136, 10, -4 }, { 1851, 10, -4 }, { 12598, 10, -4 }, { 30037, 10, -4 }, { 26507, 10, -4 }, { 33914, 10, -4 }, { -22804, 10, -4 }, { 38114, 10, -4 }, { -36038, 10, -4 }, { 45618, 10, -4 }, { -39024, 10, -4 }, { 49235, 10, -4 }, { -40628, 10, -4 }, { -40166, 10, -4 }, { 61248, 10, -4 }, { -43376, 10, -4 }, { -42914, 10, -4 }, { -4452, 10, -3 }, { 2281, 10, -4 }, { 3078, 10, -4 }, { -1369, 10, -3 }, { 33606, 10, -4 }, { 20554, 10, -4 }, { -35403, 10, -4 }, { 51562, 10, -4 }, { 43272, 10, -4 }, { -55324, 10, -4 }, { -44272, 10, -4 }, { 35927, 10, -4 }, { -3976, 10, -3 }, { -38996, 10, -4 }, { 68056, 10, -4 }, { 58223, 10, -4 }, { 66754, 10, -4 }, { -44612, 10, -4 }, { -43789, 10, -4 }, { -47639, 10, -4 } }, y { { 12344, 10, -4 }, { 21937, 10, -4 }, { 20578, 10, -4 }, { -5312, 10, -4 }, { 4971, 10, -4 }, { -39966, 10, -4 }, { 892, 10, -3 }, { 18258, 10, -4 }, { 23373, 10, -4 }, { 8649, 10, -4 }, { 20551, 10, -4 }, { 17695, 10, -4 }, { 1638, 10, -4 }, { -2243, 10, -4 }, { -4106, 10, -4 }, { 18467, 10, -4 }, { 773, 10, -4 }, { 15577, 10, -4 }, { -12553, 10, -4 }, { 729, 10, -4 }, { -21566, 10, -4 }, { -6078, 10, -4 }, { -6141, 10, -4 }, { -30306, 10, -4 }, { -19752, 10, -4 }, { -19815, 10, -4 }, { -26621, 10, -4 }, { -626, 10, -4 }, { 30466, 10, -4 }, { 16319, 10, -4 }, { -913, 10, -4 }, { -11192, 10, -4 }, { 19244, 10, -4 }, { -11213, 10, -4 }, { -23466, 10, -4 }, { 22113, 10, -4 }, { 33308, 10, -4 }, { -6119, 10, -4 }, { -862, 10, -4 }, { -1028, 10, -4 }, { -28741, 10, -4 }, { -40823, 10, -4 }, { -28289, 10, -4 }, { -25001, 10, -4 }, { -2505, 10, -3 }, { -43081, 10, -4 } }, z { { 23989, 10, -4 }, { -21532, 10, -4 }, { 16688, 10, -4 }, { -23292, 10, -4 }, { -14686, 10, -4 }, { -2337, 10, -4 }, { -2156, 10, -4 }, { -4091, 10, -4 }, { 4349, 10, -4 }, { 7925, 10, -4 }, { 361, 10, -4 }, { -10508, 10, -4 }, { -1379, 10, -4 }, { 23501, 10, -4 }, { 1027, 10, -3 }, { 4604, 10, -4 }, { -13668, 10, -4 }, { -2396, 10, -4 }, { 11759, 10, -4 }, { -2385, 10, -4 }, { 2653, 10, -4 }, { -14454, 10, -4 }, { 9701, 10, -4 }, { 4157, 10, -4 }, { -14438, 10, -4 }, { 9718, 10, -4 }, { -2352, 10, -4 }, { 7613, 10, -4 }, { 488, 10, -3 }, { -13912, 10, -4 }, { 31741, 10, -4 }, { 25648, 10, -4 }, { -12719, 10, -4 }, { 20756, 10, -4 }, { -6218, 10, -4 }, { -528, 10, -4 }, { 3634, 10, -4 }, { -3169, 10, -3 }, { -23948, 10, -4 }, { 19217, 10, -4 }, { -4267, 10, -4 }, { 4221, 10, -4 }, { 13401, 10, -4 }, { -23871, 10, -4 }, { 19201, 10, -4 }, { 6866, 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 "011BF69200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 752592, 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 { 66285, 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 { "10042902 136 18336260163653084810", "10498660 4 11675141675910253847", "10622 236 18334285492119770451", "10928967 22 18126855017379639215", "11370993 144 16415491419575066289", "11621639 183 16628550281996487288", "11796584 16 18271251521269820316", "12422481 6 17846207796931260198", "12616971 3 17676491592497567688", "12633257 1 15266791030364848781", "13009979 54 18409736135827279817", "13583140 156 16558458734438562181", "14251751 18 18343861096046856850", "14480069 147 17822583793107164011", "14739800 52 9438534871069722430", "14848178 5 18409718578006072867", "14848178 96 10737549610412881947", "14950920 106 16629954546907284667", "15163728 17 10665231414976270952", "15484559 13 12912752749765931620", "15510800 12 17989208118480684943", "15537594 2 18260561034316642913", "17492 89 18338512066546030699", "17909252 39 18119255201186364842", "20626108 58 18335697256448817924", "22393880 68 17313093142525242845", "23559900 14 18342726443060286881", "2838139 119 10809644605596060738", "3459 110 16127797690870389567", "44062 13 18334572435047992293", "46194498 28 14852470872315561871", "463206 1 18262518087330432051", "508706 21 18273219694745132335", "5104073 3 17988643008116210337", "559249 180 18337668599736458005", "57307002 182 13829558921565935467", "574716 61 17530686523911487789", "7970288 3 18337951311268695819" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 51521, 10, -2 }, { 1331, 10, -2 }, { 349, 10, -2 }, { 203, 10, -2 }, { 139, 10, -2 }, { 233, 10, -2 }, { -2, 10, -2 }, { 1187, 10, -2 }, { 78, 10, -2 }, { -287, 10, -2 }, { 3, 10, -2 }, { 157, 10, -2 }, { -53, 10, -2 }, { -13, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1089448, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2895, 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, 12, 47, 2, 57, 20, 23, 55, 61, 77, 79, 21, 15, 72, 27, 32, 80, 58, 8, 44, 59, 16, 42, 83, 14, 65, 73, 19, 74, 22, 51, 46, 24, 70, 76, 54, 71, 5, 41, 56, 13, 69, 66, 40, 37, 52, 38, 62, 34, 6, 67, 78, 33, 17, 63, 4, 75, 50, 10, 29, 68, 48, 60, 84, 31, 49, 39, 53, 25, 82, 28, 45, 11, 3, 64, 30, 81, 18, 43, 35, 26, 36, 9, 7 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "38", "1 -0.45", "10 0.44", "11 0.28", "12 0.58", "13 0.12", "14 0.37", "15 -0.14", "16 0.57", "17 0.71", "18 0.47", "19 -0.15", "2 -0.57", "20 -0.14", "21 -0.29", "22 -0.15", "23 -0.15", "24 0.14", "25 -0.15", "26 -0.15", "27 0.08", "3 -0.57", "30 0.37", "34 0.15", "35 0.15", "36 0.36", "37 0.36", "38 0.5", "39 0.15", "4 -0.65", "40 0.15", "44 0.15", "45 0.15", "46 0.45", "5 -0.57", "6 -0.53", "7 -0.39", "8 -0.65", "9 -0.99" } }, { 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 { 66, 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 { "13", "1 2 acceptor", "1 24 hydrophobe", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 donor", "1 8 donor", "1 9 cation", "1 9 donor", "3 4 5 17 anion", "4 7 10 11 12 rings", "6 1 7 10 13 14 15 rings", "6 20 22 23 25 26 27 rings" } } }, count { heavy-atom 27, atom-chiral 3, atom-chiral-def 1, atom-chiral-undef 2, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 4 } } }