PC-Compounds ::= { { id { id cid 10546937 }, 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 }, element { o, o, 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, h, 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, 4, 5, 5, 5, 6, 6, 7, 7, 8, 9, 9, 10, 11, 12, 12, 13, 13, 14, 14, 15, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 23, 23, 24, 24, 25, 25, 25, 26, 26, 27, 27, 28 }, aid2 { 11, 15, 25, 8, 10, 12, 5, 6, 7, 29, 6, 30, 31, 32, 33, 8, 9, 11, 10, 34, 13, 14, 16, 35, 15, 36, 17, 18, 16, 37, 19, 20, 21, 38, 23, 24, 22, 39, 22, 40, 41, 26, 42, 27, 43, 44, 45, 46, 28, 47, 28, 48, 49 }, order { double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, double, single, double, single, single, double, single, single, single, double, single, single, double, single, single, single, double, single, single, single, single, double, single, single, single, single, double, single, single, 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, 42, 43, 44, 45, 46, 47, 48, 49 }, conformers { { x { { -5019, 10, -4 }, { 56326, 10, -4 }, { 16723, 10, -4 }, { -8757, 10, -4 }, { -9287, 10, -4 }, { -18207, 10, -4 }, { 3422, 10, -4 }, { 3863, 10, -4 }, { 16428, 10, -4 }, { 24492, 10, -4 }, { -7008, 10, -4 }, { 21797, 10, -4 }, { 38263, 10, -4 }, { -21341, 10, -4 }, { 43196, 10, -4 }, { 34778, 10, -4 }, { -26583, 10, -4 }, { -28536, 10, -4 }, { -18887, 10, -4 }, { -39909, 10, -4 }, { -41863, 10, -4 }, { -47549, 10, -4 }, { -11768, 10, -4 }, { -18633, 10, -4 }, { 63737, 10, -4 }, { -4362, 10, -4 }, { -11227, 10, -4 }, { -4091, 10, -4 }, { -1259, 10, -3 }, { -1334, 10, -4 }, { -13899, 10, -4 }, { -28777, 10, -4 }, { -15969, 10, -4 }, { 19674, 10, -4 }, { 15251, 10, -4 }, { 43976, 10, -4 }, { 39063, 10, -4 }, { -2426, 10, -3 }, { -44515, 10, -4 }, { -47825, 10, -4 }, { -57927, 10, -4 }, { -11868, 10, -4 }, { -2413, 10, -3 }, { 60268, 10, -4 }, { 74019, 10, -4 }, { 64368, 10, -4 }, { 1197, 10, -4 }, { -11009, 10, -4 }, { 1679, 10, -4 } }, y { { 3018, 10, -4 }, { 6161, 10, -4 }, { -3849, 10, -4 }, { -28537, 10, -4 }, { -36405, 10, -4 }, { -24476, 10, -4 }, { -19877, 10, -4 }, { -8756, 10, -4 }, { -2189, 10, -3 }, { -11931, 10, -4 }, { -3028, 10, -4 }, { 7237, 10, -4 }, { -855, 10, -3 }, { -3832, 10, -4 }, { 2153, 10, -4 }, { 10416, 10, -4 }, { 5973, 10, -4 }, { -14699, 10, -4 }, { 17403, 10, -4 }, { 4861, 10, -4 }, { -15811, 10, -4 }, { -6032, 10, -4 }, { 16698, 10, -4 }, { 29054, 10, -4 }, { -2411, 10, -4 }, { 27693, 10, -4 }, { 40049, 10, -4 }, { 39368, 10, -4 }, { -34021, 10, -4 }, { -35527, 10, -4 }, { -4621, 10, -3 }, { -26527, 10, -4 }, { -15726, 10, -4 }, { -29737, 10, -4 }, { 13275, 10, -4 }, { -15071, 10, -4 }, { 19002, 10, -4 }, { -22208, 10, -4 }, { 12386, 10, -4 }, { -24265, 10, -4 }, { -6895, 10, -4 }, { 7703, 10, -4 }, { 29743, 10, -4 }, { -2027, 10, -4 }, { 1383, 10, -4 }, { -12641, 10, -4 }, { 27161, 10, -4 }, { 49138, 10, -4 }, { 47927, 10, -4 } }, z { { -24171, 10, -4 }, { -2038, 10, -4 }, { -5972, 10, -4 }, { 5029, 10, -4 }, { 17884, 10, -4 }, { 1606, 10, -3 }, { 2113, 10, -4 }, { -6017, 10, -4 }, { 7344, 10, -4 }, { 2263, 10, -4 }, { -13406, 10, -4 }, { -12748, 10, -4 }, { 3705, 10, -4 }, { -8882, 10, -4 }, { -2828, 10, -4 }, { -11381, 10, -4 }, { -863, 10, -4 }, { -13212, 10, -4 }, { 365, 10, -3 }, { 3105, 10, -4 }, { -9245, 10, -4 }, { -1086, 10, -4 }, { 15606, 10, -4 }, { -3986, 10, -4 }, { 6454, 10, -4 }, { 19947, 10, -4 }, { 354, 10, -4 }, { 1232, 10, -3 }, { -3506, 10, -4 }, { 25178, 10, -4 }, { 17588, 10, -4 }, { 14947, 10, -4 }, { 22022, 10, -4 }, { 14042, 10, -4 }, { -18873, 10, -4 }, { 10189, 10, -4 }, { -16418, 10, -4 }, { -19783, 10, -4 }, { 9466, 10, -4 }, { -12553, 10, -4 }, { 1995, 10, -4 }, { 21697, 10, -4 }, { -13342, 10, -4 }, { 1685, 10, -3 }, { 6587, 10, -4 }, { 2558, 10, -4 }, { 29261, 10, -4 }, { -5587, 10, -4 }, { 15696, 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 "00A0EEF900000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 985445, 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 { 35623, 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 { "10006869 2 18053664669056889257", "10032420 55 18337655452314278337", "1100329 8 18264213680452731165", "11578080 2 17541675245447083099", "11640471 11 17623562051913744696", "12104220 1 18408317788325470076", "121448 382 18339928117147302272", "12156800 1 12951259120287205136", "12293681 4 18340493351891468954", "12655364 131 17253954617510529490", "12788726 201 18411696556606384792", "13140716 1 18116437136089523022", "14178342 30 17831564397523403202", "14341114 328 18341897351009693035", "14787075 74 18410009970552854543", "15420108 30 16899044272201801466", "17349148 13 18334573534449103426", "20510252 161 18410855413068209383", "20600515 1 18261689158837203765", "20691752 17 18266720528631179809", "20715895 44 17615964405698196525", "20721686 56 18126559253526614040", "20775438 99 16902680911243627063", "21033650 10 18128278722092075780", "23419403 2 17760656162893994171", "23558518 356 18122637058398259311", "283562 15 18337387141464616115", "34934 24 18270961233647764349", "392239 28 18336842960555228203", "469060 322 18340216218968803369", "5171179 24 17764308736047261235", "7097593 13 17398393022890971547", "7226269 152 18410006654748112812" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 55951, 10, -2 }, { 855, 10, -2 }, { 43, 10, -1 }, { 166, 10, -2 }, { 1181, 10, -2 }, { 253, 10, -2 }, { 8, 10, -2 }, { -11, 10, -1 }, { -86, 10, -2 }, { -276, 10, -2 }, { 25, 10, -1 }, { -47, 10, -2 }, { 0, 10, 0 }, { -66, 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 { 1254233, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2967, 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 { 2, 7, 9, 8, 1, 10, 3, 4, 11, 6, 5, 12 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "44", "1 -0.57", "10 -0.2", "11 0.57", "12 -0.18", "13 -0.11", "14 0.09", "15 0.08", "16 -0.15", "18 -0.15", "2 -0.36", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 0.28", "26 -0.15", "27 -0.15", "28 -0.15", "29 0.1", "3 0.33", "30 0.1", "31 0.1", "32 0.1", "33 0.1", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.01", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.2", "6 -0.2", "7 -0.09", "8 -0.24", "9 -0.15" } }, { 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 { 56, 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 { "7", "1 1 acceptor", "1 2 acceptor", "1 3 cation", "5 3 7 8 9 10 rings", "6 14 17 18 20 21 22 rings", "6 19 23 24 26 27 28 rings", "6 3 10 12 13 15 16 rings" } } }, count { heavy-atom 28, 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 1 } } }