PC-Compounds ::= { { id { id cid 5311211 }, 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 }, element { o, o, o, 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 } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 9, 9, 9, 9, 10, 11, 11, 12, 12, 12, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 16, 17, 18, 18, 19, 20, 20, 20, 21, 21, 21, 22, 22, 22 }, aid2 { 8, 23, 51, 23, 5, 6, 7, 24, 11, 25, 26, 8, 13, 10, 27, 10, 12, 14, 28, 29, 30, 17, 31, 15, 32, 33, 18, 34, 19, 35, 36, 22, 37, 38, 17, 20, 39, 40, 41, 19, 42, 43, 21, 44, 45, 23, 46, 47, 48, 49, 50 }, order { double, single, single, double, single, single, single, single, single, single, single, single, double, double, 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, double, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 4, above 5, top 7, bottom 6, below 24, parity counterclockwise, type tetrahedral }, planar { left 6, ltop 4, lbottom 8, right 13, rtop 18, rbottom 34, parity same, type planar }, planar { left 11, ltop 5, lbottom 31, right 17, rtop 16, rbottom 41, parity same, type planar }, planar { left 18, ltop 13, lbottom 42, right 19, rtop 43, rbottom 14, 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, 47, 48, 49, 50, 51 }, conformers { { x { { 38738, 10, -4 }, { -29221, 10, -4 }, { -8567, 10, -4 }, { 27341, 10, -4 }, { 25122, 10, -4 }, { 24492, 10, -4 }, { 41792, 10, -4 }, { 37047, 10, -4 }, { -34964, 10, -4 }, { 47352, 10, -4 }, { 28263, 10, -4 }, { -48029, 10, -4 }, { 13135, 10, -4 }, { -23213, 10, -4 }, { -59325, 10, -4 }, { 588, 10, -3 }, { 20058, 10, -4 }, { 904, 10, -4 }, { -10462, 10, -4 }, { 3111, 10, -4 }, { -11391, 10, -4 }, { -72227, 10, -4 }, { -15836, 10, -4 }, { 21325, 10, -4 }, { 315, 10, -2 }, { 15079, 10, -4 }, { 47214, 10, -4 }, { -3236, 10, -3 }, { -36543, 10, -4 }, { 57468, 10, -4 }, { 38378, 10, -4 }, { -46499, 10, -4 }, { -50817, 10, -4 }, { 12885, 10, -4 }, { -21762, 10, -4 }, { -25755, 10, -4 }, { -61062, 10, -4 }, { -56462, 10, -4 }, { 2871, 10, -4 }, { -602, 10, -4 }, { 23768, 10, -4 }, { 559, 10, -4 }, { -10651, 10, -4 }, { 978, 10, -3 }, { 5602, 10, -4 }, { -17962, 10, -4 }, { -12712, 10, -4 }, { -70903, 10, -4 }, { -75541, 10, -4 }, { -80166, 10, -4 }, { -32171, 10, -4 } }, y { { -33495, 10, -4 }, { 1928, 10, -3 }, { 1168, 10, -3 }, { -362, 10, -4 }, { 5085, 10, -4 }, { -15033, 10, -4 }, { 549, 10, -4 }, { -21625, 10, -4 }, { -17904, 10, -4 }, { -11199, 10, -4 }, { 19615, 10, -4 }, { -11472, 10, -4 }, { -21728, 10, -4 }, { -15626, 10, -4 }, { -13839, 10, -4 }, { 28772, 10, -4 }, { 30069, 10, -4 }, { -15371, 10, -4 }, { -22123, 10, -4 }, { 36099, 10, -4 }, { 34986, 10, -4 }, { -7139, 10, -4 }, { 20782, 10, -4 }, { 5211, 10, -4 }, { -513, 10, -4 }, { 318, 10, -3 }, { 9902, 10, -4 }, { -13925, 10, -4 }, { -2869, 10, -3 }, { -13008, 10, -4 }, { 21786, 10, -4 }, { -698, 10, -4 }, { -15606, 10, -4 }, { -32513, 10, -4 }, { -4839, 10, -4 }, { -19715, 10, -4 }, { -24598, 10, -4 }, { -9911, 10, -4 }, { 18331, 10, -4 }, { 33012, 10, -4 }, { 40079, 10, -4 }, { -4595, 10, -4 }, { -32949, 10, -4 }, { 32121, 10, -4 }, { 46724, 10, -4 }, { 39297, 10, -4 }, { 40717, 10, -4 }, { 3687, 10, -4 }, { -11051, 10, -4 }, { -8969, 10, -4 }, { 10136, 10, -4 } }, z { { -8447, 10, -4 }, { -10039, 10, -4 }, { -1556, 10, -3 }, { -758, 10, -4 }, { 13315, 10, -4 }, { -1956, 10, -4 }, { -4772, 10, -4 }, { -6385, 10, -4 }, { 1917, 10, -4 }, { -7931, 10, -4 }, { 15516, 10, -4 }, { 6668, 10, -4 }, { 324, 10, -4 }, { 11482, 10, -4 }, { -3366, 10, -4 }, { 8911, 10, -4 }, { 13667, 10, -4 }, { 4629, 10, -4 }, { 6903, 10, -4 }, { -4289, 10, -4 }, { -9093, 10, -4 }, { 1086, 10, -4 }, { -11824, 10, -4 }, { -8048, 10, -4 }, { 20336, 10, -4 }, { 17132, 10, -4 }, { -5253, 10, -4 }, { -7976, 10, -4 }, { 626, 10, -4 }, { -11138, 10, -4 }, { 18905, 10, -4 }, { 8028, 10, -4 }, { 16434, 10, -4 }, { -1037, 10, -4 }, { 12868, 10, -4 }, { 21338, 10, -4 }, { -4548, 10, -4 }, { -13192, 10, -4 }, { 7926, 10, -4 }, { 16687, 10, -4 }, { 157, 10, -2 }, { 5433, 10, -4 }, { 5861, 10, -4 }, { -12048, 10, -4 }, { -3149, 10, -4 }, { -1448, 10, -4 }, { -18332, 10, -4 }, { 2026, 10, -4 }, { 10758, 10, -4 }, { -6222, 10, -4 }, { -12009, 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 "00510AEB00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 181024, 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 { 40655, 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 { "10064457 181 17758966917870339492", "108634 29 18124312710441318182", "10864689 126 18119515545799607221", "12293681 4 17838895928441458950", "12788726 201 18041000613527374146", "13075007 39 17533510177826132163", "13402501 40 18336260227750377761", "13533116 47 18129945701926361361", "13965767 371 17766535217234374656", "15003188 3 18042401494826252473", "15081414 286 18336550529349131289", "15210252 30 17896047701018560316", "15420108 30 17695050490329177952", "17357779 13 18335698364518595431", "1979834 28 18123185968483521985", "221357 26 18411703153576411575", "23352939 185 18341901787885087307", "3014063 31 18408884040528317817", "3524813 1 18410571807698088314", "513532 50 17914628377817315421" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 45572, 10, -2 }, { 1136, 10, -2 }, { 476, 10, -2 }, { 133, 10, -2 }, { 1992, 10, -2 }, { 35, 10, -1 }, { -14, 10, -2 }, { -789, 10, -2 }, { 78, 10, -2 }, { -225, 10, -2 }, { 5, 10, -1 }, { -45, 10, -2 }, { 71, 10, -2 }, { 262, 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 { 900747, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2706, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 10, 29, 87, 63, 86, 61, 17, 27, 70, 26, 72, 55, 2, 13, 40, 25, 31, 34, 47, 80, 24, 92, 38, 66, 60, 68, 81, 19, 65, 89, 41, 49, 15, 52, 3, 44, 76, 58, 71, 9, 82, 21, 20, 69, 64, 88, 36, 48, 32, 11, 23, 57, 30, 12, 16, 56, 37, 7, 90, 59, 42, 8, 62, 46, 83, 33, 43, 75, 39, 54, 91, 6, 51, 4, 73, 78, 14, 28, 50, 22, 84, 79, 45, 5, 18, 53, 74, 85, 35, 77, 67 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "26", "1 -0.57", "10 -0.14", "11 -0.29", "13 -0.15", "14 0.14", "16 0.14", "17 -0.29", "18 -0.15", "19 -0.29", "2 -0.65", "21 0.06", "23 0.66", "27 0.15", "3 -0.57", "30 0.15", "31 0.15", "34 0.15", "4 0.28", "41 0.15", "42 0.15", "43 0.15", "5 0.14", "51 0.5", "6 -0.12", "7 -0.29", "8 0.54" } }, { 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 { 112, 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 { "8", "1 1 acceptor", "1 2 acceptor", "1 22 hydrophobe", "1 3 acceptor", "3 2 3 23 anion", "4 16 17 20 21 hydrophobe", "5 4 6 7 8 10 rings", "5 9 12 14 15 19 hydrophobe" } } }, count { heavy-atom 23, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 3, bond-chiral-def 3, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }