PC-Compounds ::= { { id { id cid 40469504 }, 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, 56, 57, 58, 59, 60, 61 }, element { o, o, o, o, o, o, 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, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 5, 6, 7, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 15, 15, 15, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 20, 20, 21, 21, 21, 22, 22, 22, 23, 24, 24, 24, 25, 25, 27, 27, 28, 29, 29, 29 }, aid2 { 11, 52, 14, 55, 23, 27, 28, 26, 28, 8, 11, 12, 18, 9, 15, 30, 10, 17, 31, 13, 14, 32, 16, 23, 14, 33, 34, 19, 21, 22, 35, 16, 36, 37, 38, 39, 20, 40, 41, 42, 43, 44, 20, 25, 45, 46, 24, 47, 48, 49, 50, 51, 27, 26, 53, 54, 26, 56, 57, 58, 29, 59, 60, 61 }, order { single, single, single, single, double, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, 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, single, single, single, single } }, stereo { tetrahedral { center 7, above 8, top 11, bottom 12, below 18, parity clockwise, type tetrahedral }, tetrahedral { center 8, above 7, top 15, bottom 9, below 30, parity counterclockwise, type tetrahedral }, tetrahedral { center 9, above 8, top 17, bottom 10, below 31, parity counterclockwise, type tetrahedral }, tetrahedral { center 10, above 9, top 14, bottom 13, below 32, parity counterclockwise, type tetrahedral }, tetrahedral { center 11, above 1, top 7, bottom 16, below 23, parity clockwise, type tetrahedral }, tetrahedral { center 13, above 10, top 21, bottom 19, below 22, parity counterclockwise, type tetrahedral }, tetrahedral { center 14, above 2, top 12, bottom 10, below 35, parity counterclockwise, type tetrahedral } }, 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, 56, 57, 58, 59, 60, 61 }, conformers { { x { { 233, 10, -2 }, { -15264, 10, -4 }, { 34769, 10, -4 }, { 59174, 10, -4 }, { -7126, 10, -3 }, { 73088, 10, -4 }, { 9479, 10, -4 }, { 255, 10, -4 }, { -14378, 10, -4 }, { -19204, 10, -4 }, { 22885, 10, -4 }, { 4067, 10, -4 }, { -35009, 10, -4 }, { -1113, 10, -3 }, { 8145, 10, -4 }, { 22879, 10, -4 }, { -18409, 10, -4 }, { 10778, 10, -4 }, { -4066, 10, -3 }, { -31986, 10, -4 }, { -40159, 10, -4 }, { -40283, 10, -4 }, { 35132, 10, -4 }, { -55306, 10, -4 }, { -52117, 10, -4 }, { -60348, 10, -4 }, { 47823, 10, -4 }, { 71334, 10, -4 }, { 82404, 10, -4 }, { -217, 10, -4 }, { -20008, 10, -4 }, { -16694, 10, -4 }, { 9153, 10, -4 }, { 6381, 10, -4 }, { -12718, 10, -4 }, { 5221, 10, -4 }, { 6757, 10, -4 }, { 28509, 10, -4 }, { 2698, 10, -3 }, { -10904, 10, -4 }, { -18915, 10, -4 }, { 15199, 10, -4 }, { 115, 10, -3 }, { 1698, 10, -3 }, { -30416, 10, -4 }, { -36852, 10, -4 }, { -3549, 10, -3 }, { -37267, 10, -4 }, { -38007, 10, -4 }, { -35875, 10, -4 }, { -51151, 10, -4 }, { 24986, 10, -4 }, { -58041, 10, -4 }, { -60433, 10, -4 }, { -10183, 10, -4 }, { -55724, 10, -4 }, { 47719, 10, -4 }, { 48275, 10, -4 }, { 81326, 10, -4 }, { 92022, 10, -4 }, { 82225, 10, -4 } }, y { { -418, 10, -3 }, { -29905, 10, -4 }, { -14109, 10, -4 }, { -4064, 10, -4 }, { 897, 10, -3 }, { 14092, 10, -4 }, { -173, 10, -3 }, { 8291, 10, -4 }, { 831, 10, -3 }, { -5778, 10, -4 }, { 1573, 10, -4 }, { -1607, 10, -3 }, { -6374, 10, -4 }, { -16917, 10, -4 }, { 21362, 10, -4 }, { 16956, 10, -4 }, { 18897, 10, -4 }, { 1117, 10, -4 }, { 7451, 10, -4 }, { 15832, 10, -4 }, { -10059, 10, -4 }, { -16527, 10, -4 }, { -375, 10, -3 }, { -8832, 10, -4 }, { 12394, 10, -4 }, { 4582, 10, -4 }, { 4312, 10, -4 }, { 2111, 10, -4 }, { -7956, 10, -4 }, { 51, 10, -2 }, { 10919, 10, -4 }, { -6839, 10, -4 }, { -2133, 10, -3 }, { -22188, 10, -4 }, { -16221, 10, -4 }, { 27731, 10, -4 }, { 27184, 10, -4 }, { 21975, 10, -4 }, { 20204, 10, -4 }, { 1985, 10, -3 }, { 28687, 10, -4 }, { 10915, 10, -4 }, { 86, 10, -3 }, { -6337, 10, -4 }, { 1037, 10, -3 }, { 25251, 10, -4 }, { -3537, 10, -4 }, { -20311, 10, -4 }, { -26826, 10, -4 }, { -14802, 10, -4 }, { -15877, 10, -4 }, { -13716, 10, -4 }, { -9992, 10, -4 }, { -16651, 10, -4 }, { -36392, 10, -4 }, { 22266, 10, -4 }, { 9136, 10, -4 }, { 11819, 10, -4 }, { -15325, 10, -4 }, { -2887, 10, -4 }, { -12829, 10, -4 } }, z { { 18166, 10, -4 }, { -1113, 10, -4 }, { -8303, 10, -4 }, { -509, 10, -4 }, { 10806, 10, -4 }, { 2732, 10, -4 }, { -2063, 10, -4 }, { 5158, 10, -4 }, { 582, 10, -4 }, { -4071, 10, -4 }, { 5125, 10, -4 }, { 23, 10, -4 }, { -3518, 10, -4 }, { 3002, 10, -4 }, { 5316, 10, -4 }, { 6432, 10, -4 }, { -9838, 10, -4 }, { -17267, 10, -4 }, { -7278, 10, -4 }, { -1637, 10, -3 }, { 10614, 10, -4 }, { -13932, 10, -4 }, { -1679, 10, -4 }, { 1194, 10, -3 }, { -2327, 10, -4 }, { 7198, 10, -4 }, { 89, 10, -4 }, { 968, 10, -4 }, { 115, 10, -4 }, { 15716, 10, -4 }, { 9674, 10, -4 }, { -14714, 10, -4 }, { 816, 10, -3 }, { -8808, 10, -4 }, { 13831, 10, -4 }, { 13729, 10, -4 }, { -3849, 10, -4 }, { -151, 10, -3 }, { 16064, 10, -4 }, { -17752, 10, -4 }, { -49, 10, -2 }, { -19334, 10, -4 }, { -22396, 10, -4 }, { -22337, 10, -4 }, { -25757, 10, -4 }, { -19174, 10, -4 }, { 18111, 10, -4 }, { 13212, 10, -4 }, { -1103, 10, -3 }, { -2382, 10, -3 }, { -15191, 10, -4 }, { 174, 10, -2 }, { 22489, 10, -4 }, { 6247, 10, -4 }, { 4053, 10, -4 }, { -5007, 10, -4 }, { 9915, 10, -4 }, { -787, 10, -3 }, { 8113, 10, -4 }, { 1313, 10, -4 }, { -9665, 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 "0269840000000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1038786, 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 { 55945, 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 { "10 15 18259984899262184576", "10165383 225 18342459219295903081", "10906281 52 18059873773910563740", "11135926 11 18271516512536914070", "11315181 36 9079111176616001207", "11524674 6 17775283880595388886", "11578080 2 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"3178227 256 18335149686810155425", "335352 9 18341893008745093781", "34797466 226 18411992369017652476", "350125 39 18409451392422693649", "3633792 109 13182475309012856885", "4093350 32 16629970927922834758", "4325135 7 13406794432362673153", "4340502 62 17385443211563141074", "5104073 3 18115583730024027472", "5265222 85 18262808483682080150", "59755656 215 18341333314909886134", "6328613 192 18272091642827708488", "6669772 16 18202005378401650806", "7226269 152 18272932717271503128" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 56159, 10, -2 }, { 1733, 10, -2 }, { 203, 10, -2 }, { 124, 10, -2 }, { 2317, 10, -2 }, { 3, 10, -1 }, { 15, 10, -2 }, { -71, 10, -2 }, { -288, 10, -2 }, { -105, 10, -2 }, { 18, 10, -2 }, { -105, 10, -2 }, { -5, 10, -2 }, { 57, 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 { 1200291, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3073, 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, 3, 15, 9, 2, 14, 6, 4, 7, 5, 12, 10, 13, 11, 8 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "21", "1 -0.68", "11 0.34", "13 0.14", "14 0.28", "19 -0.28", "2 -0.68", "20 0.14", "23 0.45", "24 0.06", "25 -0.14", "26 0.49", "27 0.34", "28 0.66", "29 0.06", "3 -0.57", "4 -0.43", "5 -0.57", "52 0.4", "55 0.4", "56 0.15", "6 -0.57" } }, { 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 { 58, 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 { "11", "1 1 acceptor", "1 1 donor", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 5 acceptor", "1 6 acceptor", "5 7 8 11 15 16 rings", "6 13 19 21 24 25 26 rings", "6 7 8 9 10 12 14 rings", "6 9 10 13 17 19 20 rings" } } }, count { heavy-atom 29, atom-chiral 7, atom-chiral-def 7, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 10 } } }