PC-Compounds ::= { { id { id cid 9548880 }, 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 }, element { o, 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, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 13, 14, 14, 15, 15, 16, 17, 17, 17, 18, 18, 19, 19, 19, 20, 20, 21, 21, 22, 22, 23 }, aid2 { 3, 14, 24, 55, 56, 24, 6, 7, 25, 26, 8, 27, 28, 11, 29, 30, 12, 31, 32, 10, 15, 33, 34, 17, 35, 36, 18, 37, 38, 39, 40, 14, 16, 41, 42, 20, 43, 16, 44, 45, 24, 46, 47, 19, 48, 21, 49, 50, 22, 51, 23, 52, 23, 53, 54 }, order { 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, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 14, above 1, top 13, bottom 20, below 43, parity clockwise, type tetrahedral }, planar { left 11, ltop 7, lbottom 37, right 18, rtop 19, rbottom 48, parity same, type planar }, planar { left 15, ltop 9, lbottom 44, right 16, rtop 13, rbottom 45, parity same, type planar }, planar { left 20, ltop 14, lbottom 51, right 22, rtop 53, rbottom 23, parity opposite, type planar }, planar { left 21, ltop 19, lbottom 52, right 23, rtop 22, rbottom 54, parity same, 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, 52, 53, 54, 55, 56 }, conformers { { x { { 40308, 10, -4 }, { -31669, 10, -4 }, { 52556, 10, -4 }, { -37753, 10, -4 }, { -22174, 10, -4 }, { -22364, 10, -4 }, { -9106, 10, -4 }, { -35637, 10, -4 }, { 2272, 10, -4 }, { -11869, 10, -4 }, { -8859, 10, -4 }, { -35967, 10, -4 }, { 29427, 10, -4 }, { 3541, 10, -3 }, { 5142, 10, -4 }, { 17233, 10, -4 }, { -15244, 10, -4 }, { 176, 10, -4 }, { 11147, 10, -4 }, { 25698, 10, -4 }, { 7476, 10, -4 }, { 21303, 10, -4 }, { 11911, 10, -4 }, { -29418, 10, -4 }, { -30603, 10, -4 }, { -23716, 10, -4 }, { -2072, 10, -3 }, { -14101, 10, -4 }, { -785, 10, -4 }, { -7927, 10, -4 }, { -43926, 10, -4 }, { -37215, 10, -4 }, { 9143, 10, -4 }, { 3433, 10, -4 }, { -19165, 10, -4 }, { -13155, 10, -4 }, { -16469, 10, -4 }, { -28015, 10, -4 }, { -45553, 10, -4 }, { -34706, 10, -4 }, { 27799, 10, -4 }, { 36824, 10, -4 }, { 43925, 10, -4 }, { -2973, 10, -4 }, { 18444, 10, -4 }, { -14021, 10, -4 }, { -8459, 10, -4 }, { -482, 10, -4 }, { 15648, 10, -4 }, { 19141, 10, -4 }, { 22092, 10, -4 }, { 69, 10, -3 }, { 24976, 10, -4 }, { 8405, 10, -4 }, { -40784, 10, -4 }, { 48986, 10, -4 } }, y { { -1852, 10, -4 }, { -6747, 10, -4 }, { -7863, 10, -4 }, { -28042, 10, -4 }, { 23906, 10, -4 }, { 11037, 10, -4 }, { 31781, 10, -4 }, { 3607, 10, -4 }, { -35342, 10, -4 }, { -33984, 10, -4 }, { 44254, 10, -4 }, { -8968, 10, -4 }, { -23356, 10, -4 }, { -11003, 10, -4 }, { -25619, 10, -4 }, { -20274, 10, -4 }, { -20141, 10, -4 }, { 46562, 10, -4 }, { 36988, 10, -4 }, { -4411, 10, -4 }, { 2649, 10, -3 }, { 8255, 10, -4 }, { 1383, 10, -3 }, { -19108, 10, -4 }, { 30274, 10, -4 }, { 21356, 10, -4 }, { 1351, 10, -3 }, { 4534, 10, -4 }, { 2502, 10, -3 }, { 34783, 10, -4 }, { 10149, 10, -4 }, { 899, 10, -4 }, { -34236, 10, -4 }, { -4552, 10, -3 }, { -36566, 10, -4 }, { -41481, 10, -4 }, { 51761, 10, -4 }, { -15898, 10, -4 }, { -1411, 10, -3 }, { -6554, 10, -4 }, { -31169, 10, -4 }, { -27595, 10, -4 }, { -14267, 10, -4 }, { -23098, 10, -4 }, { -13492, 10, -4 }, { -1252, 10, -3 }, { -17836, 10, -4 }, { 55821, 10, -4 }, { 32884, 10, -4 }, { 43054, 10, -4 }, { -10791, 10, -4 }, { 29695, 10, -4 }, { 14571, 10, -4 }, { 7436, 10, -4 }, { -5851, 10, -4 }, { -10359, 10, -4 } }, z { { 832, 10, -3 }, { -21196, 10, -4 }, { 13291, 10, -4 }, { -15987, 10, -4 }, { 11266, 10, -4 }, { 19577, 10, -4 }, { 1271, 10, -3 }, { 1805, 10, -3 }, { 406, 10, -4 }, { -5394, 10, -4 }, { 4358, 10, -4 }, { 26593, 10, -4 }, { 5481, 10, -4 }, { -145, 10, -3 }, { 11485, 10, -4 }, { 13755, 10, -4 }, { -10976, 10, -4 }, { -5285, 10, -4 }, { -8931, 10, -4 }, { -10932, 10, -4 }, { -19106, 10, -4 }, { -10245, 10, -4 }, { -19735, 10, -4 }, { -16054, 10, -4 }, { 14241, 10, -4 }, { 7, 10, -2 }, { 30135, 10, -4 }, { 16464, 10, -4 }, { 10596, 10, -4 }, { 232, 10, -2 }, { 20992, 10, -4 }, { 7552, 10, -4 }, { -8021, 10, -4 }, { 4311, 10, -4 }, { 24, 10, -2 }, { -13306, 10, -4 }, { 6316, 10, -4 }, { 23667, 10, -4 }, { 25391, 10, -4 }, { 37195, 10, -4 }, { -1979, 10, -4 }, { 12394, 10, -4 }, { -7582, 10, -4 }, { 18261, 10, -4 }, { 22161, 10, -4 }, { -321, 10, -3 }, { -19268, 10, -4 }, { -10943, 10, -4 }, { 14, 10, -3 }, { -13413, 10, -4 }, { -18992, 10, -4 }, { -27002, 10, -4 }, { -2248, 10, -4 }, { -27794, 10, -4 }, { -24709, 10, -4 }, { 21985, 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 "0091B45000000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 140416, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 30503, 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 { "12100795 323 17473828325065164965", "12156800 1 16886886100165677297", "13402501 40 15741643275703249717", "19026451 147 17769930504577109663", "20600515 1 17691357127112605938", "20764821 26 17113844322585767033", "21315764 21 17897152736190323125", "3493558 16 17623826321662444424", "35225 105 17199070385163495125", "445580 8 18198368198594918011" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 47043, 10, -2 }, { 672, 10, -2 }, { 654, 10, -2 }, { 244, 10, -2 }, { 55, 10, -2 }, { 321, 10, -2 }, { 13, 10, -2 }, { -5, 10, 0 }, { -362, 10, -2 }, { -131, 10, -2 }, { 201, 10, -2 }, { -95, 10, -2 }, { 169, 10, -2 }, { 214, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 890391, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2883, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 16, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 86, 62, 63, 111, 10, 75, 89, 17, 47, 22, 2, 71, 116, 101, 94, 45, 98, 106, 33, 32, 97, 41, 31, 100, 19, 26, 82, 102, 114, 88, 12, 103, 109, 38, 9, 105, 4, 74, 7, 25, 76, 112, 81, 65, 83, 72, 48, 93, 24, 28, 117, 50, 27, 115, 70, 3, 56, 40, 91, 77, 119, 59, 54, 92, 42, 11, 110, 30, 84, 13, 113, 99, 61, 67, 104, 60, 79, 18, 66, 90, 96, 35, 29, 43, 5, 37, 20, 108, 46, 36, 57, 118, 68, 15, 80, 21, 87, 85, 53, 55, 39, 23, 95, 6, 16, 73, 69, 51, 34, 49, 107, 8, 44, 58, 52, 78, 14, 64 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "29", "1 -0.28", "11 -0.29", "13 0.14", "14 0.42", "15 -0.29", "16 -0.29", "17 0.06", "18 -0.29", "19 0.28", "2 -0.65", "20 -0.29", "21 -0.29", "22 -0.15", "23 -0.15", "24 0.66", "3 -0.4", "37 0.15", "4 -0.57", "44 0.15", "45 0.15", "48 0.15", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "55 0.5", "56 0.4", "7 0.14", "9 0.14" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 15, 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 { "6", "1 12 hydrophobe", "1 2 acceptor", "1 4 acceptor", "3 2 4 24 anion", "4 9 10 15 17 hydrophobe", "5 5 6 7 8 11 hydrophobe" } } }, count { heavy-atom 24, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 4, bond-chiral-def 4, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }