PC-Compounds ::= { { id { id cid 68205141 }, 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 }, element { n, n, n, 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, 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, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 9, 9, 9, 10, 10, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 22, 23, 24, 25, 25, 26, 26, 27, 27, 28, 28, 28, 29, 30, 31, 32 }, aid2 { 7, 8, 37, 8, 16, 11, 16, 30, 32, 31, 32, 8, 10, 11, 9, 33, 34, 12, 35, 36, 13, 14, 15, 18, 19, 20, 21, 17, 38, 17, 39, 25, 40, 23, 41, 24, 42, 26, 43, 27, 44, 23, 24, 28, 45, 46, 30, 31, 29, 47, 29, 48, 49, 50, 51, 52, 53, 54, 55 }, order { single, single, single, double, single, single, double, double, single, single, double, single, double, single, single, single, single, single, single, single, single, single, double, double, single, double, single, double, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, double, double, single, single, single, single, single, single, 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, 50, 51, 52, 53, 54, 55 }, conformers { { x { { 2933, 10, -4 }, { -13167, 10, -4 }, { -36385, 10, -4 }, { -45389, 10, -4 }, { -22164, 10, -4 }, { -20389, 10, -4 }, { 13595, 10, -4 }, { -10642, 10, -4 }, { 27164, 10, -4 }, { -17505, 10, -4 }, { -33512, 10, -4 }, { 38801, 10, -4 }, { -4297, 10, -4 }, { -27722, 10, -4 }, { -43543, 10, -4 }, { -26058, 10, -4 }, { -40755, 10, -4 }, { 44396, 10, -4 }, { 4397, 10, -3 }, { 391, 10, -3 }, { 171, 10, -4 }, { 60327, 10, -4 }, { 55159, 10, -4 }, { 54732, 10, -4 }, { -2921, 10, -3 }, { 16586, 10, -4 }, { 12845, 10, -4 }, { 71831, 10, -4 }, { 21054, 10, -4 }, { -42077, 10, -4 }, { -19564, 10, -4 }, { -35095, 10, -4 }, { 12608, 10, -4 }, { 13117, 10, -4 }, { 27802, 10, -4 }, { 28127, 10, -4 }, { 4399, 10, -4 }, { -25793, 10, -4 }, { -53827, 10, -4 }, { -48792, 10, -4 }, { 40441, 10, -4 }, { 39679, 10, -4 }, { 589, 10, -4 }, { -6098, 10, -4 }, { 59418, 10, -4 }, { 58655, 10, -4 }, { 22984, 10, -4 }, { 16329, 10, -4 }, { 68189, 10, -4 }, { 78021, 10, -4 }, { 7833, 10, -3 }, { 30928, 10, -4 }, { -50552, 10, -4 }, { -9075, 10, -4 }, { -3747, 10, -3 } }, y { { -7135, 10, -4 }, { 948, 10, -3 }, { 4391, 10, -4 }, { 44595, 10, -4 }, { 49691, 10, -4 }, { -13431, 10, -4 }, { 2198, 10, -4 }, { -3735, 10, -4 }, { -4519, 10, -4 }, { -27181, 10, -4 }, { -8737, 10, -4 }, { 4808, 10, -4 }, { -33011, 10, -4 }, { -36362, 10, -4 }, { -18146, 10, -4 }, { 12786, 10, -4 }, { -31836, 10, -4 }, { 5955, 10, -4 }, { 12272, 10, -4 }, { -35018, 10, -4 }, { -36596, 10, -4 }, { 2203, 10, -3 }, { 14566, 10, -4 }, { 20884, 10, -4 }, { 26823, 10, -4 }, { -40612, 10, -4 }, { -42189, 10, -4 }, { 31241, 10, -4 }, { -44198, 10, -4 }, { 31521, 10, -4 }, { 3646, 10, -3 }, { 53008, 10, -4 }, { 10563, 10, -4 }, { 641, 10, -3 }, { -8703, 10, -4 }, { -13128, 10, -4 }, { -13589, 10, -4 }, { -47058, 10, -4 }, { -14862, 10, -4 }, { -38933, 10, -4 }, { 206, 10, -4 }, { 11476, 10, -4 }, { -32264, 10, -4 }, { -35096, 10, -4 }, { 15391, 10, -4 }, { 26664, 10, -4 }, { -42159, 10, -4 }, { -44971, 10, -4 }, { 41186, 10, -4 }, { 32139, 10, -4 }, { 27537, 10, -4 }, { -4854, 10, -3 }, { 24965, 10, -4 }, { 34059, 10, -4 }, { 6357, 10, -3 } }, z { { 333, 10, -3 }, { 193, 10, -3 }, { -2038, 10, -4 }, { -683, 10, -4 }, { 3231, 10, -4 }, { -741, 10, -4 }, { 1457, 10, -4 }, { 1433, 10, -4 }, { 3517, 10, -4 }, { -1218, 10, -4 }, { -2474, 10, -4 }, { 1203, 10, -4 }, { 473, 10, -4 }, { -3433, 10, -4 }, { -4674, 10, -4 }, { 141, 10, -4 }, { -5162, 10, -4 }, { -11525, 10, -4 }, { 11792, 10, -4 }, { -10626, 10, -4 }, { 1319, 10, -3 }, { -3069, 10, -4 }, { -13659, 10, -4 }, { 9656, 10, -4 }, { 622, 10, -4 }, { -9007, 10, -4 }, { 14811, 10, -4 }, { -5354, 10, -4 }, { 3711, 10, -4 }, { -1045, 10, -4 }, { 2748, 10, -4 }, { 1462, 10, -4 }, { 8491, 10, -4 }, { -8665, 10, -4 }, { 13652, 10, -4 }, { -3215, 10, -4 }, { 10991, 10, -4 }, { -385, 10, -3 }, { -6058, 10, -4 }, { -6895, 10, -4 }, { -19856, 10, -4 }, { 21746, 10, -4 }, { -20608, 10, -4 }, { 21948, 10, -4 }, { -23624, 10, -4 }, { 17982, 10, -4 }, { -17645, 10, -4 }, { 24713, 10, -4 }, { -8114, 10, -4 }, { 3638, 10, -4 }, { -13355, 10, -4 }, { 4974, 10, -4 }, { -2792, 10, -4 }, { 4195, 10, -4 }, { 1802, 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 "0410BA5500000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 119203, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 50924, 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 { "102385 1 18339077060793595759", "10290309 65 18265896856477542089", "10439779 11 17978783520437282506", "10937287 8 18337672988491551072", "11049842 53 18124295135287099778", "11059845 2 18122032366528426088", "11434127 23 18340769359822958692", "12107183 9 18118953699568170802", "12788726 201 18263919015779362306", "13140716 1 18192715772757712035", "13617811 41 18194394713532227751", "13911987 19 18191570038317428615", "14068700 686 18343303686236951726", "14394314 77 18267025140792074739", "14790565 3 17979638936167060509", "14849402 71 17690285910745115345", "15198563 99 18268991054629032709", "15320467 1 18339078319176711488", "15439362 3 18122626042271505092", "15927050 60 18340205168160037239", "16067690 210 17832685139817673400", "16988056 13 16679212293895597292", "18785283 64 17688874138089143065", "20771845 165 18128272262525112334", "21033650 10 18190482583116357284", "21133410 127 17970068842831735604", "21796203 349 17540564708448861723", "22311459 1 18410853287782428613", "23559900 14 17547284966092402299", "24180151 248 18271259239543089455", "266924 87 18411974771961991159", "283562 15 18337106869195052739", "3388396 114 18270098232325156111", "469060 322 18266479757201971811", "53794403 172 18051130294163930757", "550186 7 18272657886952182084", "57527573 199 18336840800213765959", "6036956 94 18334575793222320917", "6608658 132 18198890599504356231", "9961470 85 18123458393658340296", "9981440 41 18334861601635988296" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 63364, 10, -2 }, { 1243, 10, -2 }, { 856, 10, -2 }, { 103, 10, -2 }, { 2227, 10, -2 }, { 343, 10, -2 }, { 6, 10, -2 }, { 1358, 10, -2 }, { -232, 10, -2 }, { -838, 10, -2 }, { 84, 10, -2 }, { 99, 10, -2 }, { -59, 10, -2 }, { -101, 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 { 14134, 10, -1 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3288, 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 { 2, 7, 14, 12, 20, 16, 21, 13, 17, 15, 19, 8, 4, 18, 11, 24, 5, 23, 22, 10, 1, 6, 3, 9 } } } } }, 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 -0.87", "11 0.31", "12 -0.14", "14 -0.15", "15 -0.15", "16 0.62", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.62", "20 -0.15", "21 -0.15", "22 -0.14", "23 -0.15", "24 -0.15", "26 -0.15", "27 -0.15", "28 0.14", "29 -0.15", "3 -0.62", "30 0.16", "31 0.16", "32 0.47", "37 0.4", "38 0.15", "39 0.15", "4 -0.62", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "5 -0.62", "52 0.15", "53 0.15", "54 0.15", "55 0.15", "7 0.37", "8 0.41", "9 0.14" } }, { 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 { 6, 10, 0 } }, { 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 { "10", "1 1 donor", "1 4 acceptor", "3 1 2 8 cation", "3 2 3 16 cation", "3 4 5 32 cation", "6 12 18 19 22 23 24 rings", "6 13 20 21 26 27 29 rings", "6 2 3 6 8 11 16 rings", "6 4 5 25 30 31 32 rings", "6 6 10 11 14 15 17 rings" } } }, count { heavy-atom 32, 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 3 } } }