PC-Compounds ::= { { id { id cid 20839325 }, 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 { 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, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 17, 17, 18, 19, 19, 19, 19, 20, 21, 21, 22 }, aid2 { 6, 40, 23, 55, 23, 5, 6, 24, 25, 7, 26, 27, 8, 28, 9, 29, 30, 31, 32, 33, 10, 34, 13, 35, 12, 14, 36, 37, 15, 38, 39, 16, 41, 42, 23, 43, 44, 18, 45, 20, 46, 18, 21, 47, 48, 49, 20, 22, 50, 51, 52, 22, 53, 54 }, order { single, single, single, single, double, 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, double, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 6, above 1, top 4, bottom 8, below 28, parity any, type tetrahedral }, planar { left 9, ltop 7, lbottom 34, right 10, rtop 13, rbottom 35, parity same, type planar }, planar { left 15, ltop 12, lbottom 45, right 18, rtop 17, rbottom 49, parity same, type planar }, planar { left 16, ltop 13, lbottom 46, right 20, rtop 19, rbottom 52, parity same, type planar }, planar { left 21, ltop 17, lbottom 53, right 22, rtop 19, 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 }, conformers { { x { { 3097, 10, -4 }, { -69672, 10, -4 }, { -59724, 10, -4 }, { 9121, 10, -4 }, { 2002, 10, -3 }, { -209, 10, -3 }, { 31217, 10, -4 }, { -12817, 10, -4 }, { 41435, 10, -4 }, { 44433, 10, -4 }, { -34645, 10, -4 }, { -21277, 10, -4 }, { 38443, 10, -4 }, { -46213, 10, -4 }, { -9877, 10, -4 }, { 45742, 10, -4 }, { -3334, 10, -4 }, { -1875, 10, -4 }, { 25172, 10, -4 }, { 3982, 10, -3 }, { 4658, 10, -4 }, { 1737, 10, -3 }, { -59002, 10, -4 }, { 4902, 10, -4 }, { 13826, 10, -4 }, { 2439, 10, -3 }, { 15365, 10, -4 }, { -6541, 10, -4 }, { 26766, 10, -4 }, { 36401, 10, -4 }, { -20828, 10, -4 }, { -17211, 10, -4 }, { -8706, 10, -4 }, { 4677, 10, -3 }, { 52186, 10, -4 }, { -3365, 10, -3 }, { -3701, 10, -3 }, { -19182, 10, -4 }, { -22159, 10, -4 }, { -4241, 10, -4 }, { 27882, 10, -4 }, { 38595, 10, -4 }, { -47661, 10, -4 }, { -44084, 10, -4 }, { -8207, 10, -4 }, { 56487, 10, -4 }, { -467, 10, -4 }, { -138, 10, -2 }, { 6084, 10, -4 }, { 216, 10, -2 }, { 23962, 10, -4 }, { 45881, 10, -4 }, { -219, 10, -4 }, { 2215, 10, -3 }, { -77929, 10, -4 } }, y { { 49554, 10, -4 }, { -4827, 10, -4 }, { -16363, 10, -4 }, { 27096, 10, -4 }, { 25329, 10, -4 }, { 3652, 10, -3 }, { 15743, 10, -4 }, { 37805, 10, -4 }, { 13511, 10, -4 }, { 1464, 10, -4 }, { -5681, 10, -4 }, { 53, 10, -3 }, { -11831, 10, -4 }, { -1905, 10, -4 }, { -3448, 10, -4 }, { -19254, 10, -4 }, { -23031, 10, -4 }, { -13954, 10, -4 }, { -31066, 10, -4 }, { -27843, 10, -4 }, { -18142, 10, -4 }, { -21722, 10, -4 }, { -8487, 10, -4 }, { 17301, 10, -4 }, { 31106, 10, -4 }, { 35089, 10, -4 }, { 2156, 10, -3 }, { 32809, 10, -4 }, { 6399, 10, -4 }, { 20028, 10, -4 }, { 4448, 10, -3 }, { 28086, 10, -4 }, { 4219, 10, -3 }, { 22229, 10, -4 }, { 1097, 10, -4 }, { -16613, 10, -4 }, { -2606, 10, -4 }, { -1788, 10, -4 }, { 11457, 10, -4 }, { 55094, 10, -4 }, { -1042, 10, -3 }, { -18067, 10, -4 }, { 895, 10, -3 }, { -5162, 10, -4 }, { 2519, 10, -4 }, { -17805, 10, -4 }, { -33198, 10, -4 }, { -24053, 10, -4 }, { -16117, 10, -4 }, { -31333, 10, -4 }, { -41266, 10, -4 }, { -32797, 10, -4 }, { -11343, 10, -4 }, { -17899, 10, -4 }, { -9209, 10, -4 } }, z { { 489, 10, -4 }, { 5372, 10, -4 }, { -11503, 10, -4 }, { 7501, 10, -4 }, { -3169, 10, -4 }, { 2963, 10, -4 }, { 1077, 10, -4 }, { 13693, 10, -4 }, { -9703, 10, -4 }, { -14822, 10, -4 }, { -6871, 10, -4 }, { -2718, 10, -4 }, { -1101, 10, -3 }, { 2343, 10, -4 }, { -11646, 10, -4 }, { -194, 10, -4 }, { 2569, 10, -4 }, { -9289, 10, -4 }, { 7879, 10, -4 }, { 8242, 10, -4 }, { 14293, 10, -4 }, { 16667, 10, -4 }, { -2162, 10, -4 }, { 10043, 10, -4 }, { 16567, 10, -4 }, { -5624, 10, -4 }, { -12368, 10, -4 }, { -6336, 10, -4 }, { 4599, 10, -4 }, { 9749, 10, -4 }, { 10336, 10, -4 }, { 16128, 10, -4 }, { 22854, 10, -4 }, { -13401, 10, -4 }, { -22458, 10, -4 }, { -7124, 10, -4 }, { -17146, 10, -4 }, { 7778, 10, -4 }, { -3114, 10, -4 }, { -2677, 10, -4 }, { -8636, 10, -4 }, { -20047, 10, -4 }, { 2235, 10, -4 }, { 1258, 10, -3 }, { -20573, 10, -4 }, { 634, 10, -4 }, { -362, 10, -4 }, { 566, 10, -3 }, { -16359, 10, -4 }, { -2456, 10, -4 }, { 11743, 10, -4 }, { 15784, 10, -4 }, { 21231, 10, -4 }, { 2566, 10, -3 }, { 2397, 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 "013DFB9D00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 186342, 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 { 35578, 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 { "10675989 125 18263932197081946900", "11646440 116 18409158910114476418", "12788726 201 18341907242725752556", "13899415 154 18409738352410069535", "14464042 87 18338518543572763562", "14681490 219 18410857663536445380", "14787075 74 18186522077265656347", "14931854 50 18335150773842920606", "19026451 147 18336260167995726586", "21041028 32 18339633426223717292", "21344244 78 18044349674971027442", "345986 75 18343298132928796232", "552612 73 17823125745329413957" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 45572, 10, -2 }, { 118, 10, -1 }, { 531, 10, -2 }, { 138, 10, -2 }, { 1898, 10, -2 }, { 685, 10, -2 }, { -1, 10, -1 }, { -777, 10, -2 }, { 282, 10, -2 }, { -257, 10, -2 }, { -21, 10, -1 }, { -6, 10, -1 }, { -31, 10, -2 }, { -193, 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 { 863168, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2791, 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, 33, 56, 69, 100, 86, 72, 3, 44, 41, 76, 26, 59, 31, 2, 96, 81, 85, 12, 74, 27, 66, 30, 63, 49, 43, 83, 61, 95, 34, 68, 52, 29, 70, 51, 28, 87, 93, 14, 50, 62, 75, 82, 19, 58, 36, 22, 24, 17, 99, 92, 6, 42, 77, 20, 25, 65, 15, 84, 35, 37, 67, 16, 4, 9, 71, 45, 47, 79, 90, 55, 78, 32, 18, 98, 13, 89, 57, 10, 23, 97, 80, 40, 60, 73, 8, 48, 64, 11, 88, 54, 39, 38, 94, 7, 91, 53, 5, 46, 21, 101 } } } } }, 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 -0.68", "10 -0.29", "12 0.14", "13 0.28", "14 0.06", "15 -0.29", "16 -0.29", "17 0.28", "18 -0.29", "19 0.28", "2 -0.65", "20 -0.29", "21 -0.29", "22 -0.29", "23 0.66", "3 -0.57", "34 0.15", "35 0.15", "40 0.4", "45 0.15", "46 0.15", "49 0.15", "52 0.15", "53 0.15", "54 0.15", "55 0.5", "6 0.28", "7 0.14", "9 -0.29" } }, { 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 { 14, 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 { "7", "1 1 acceptor", "1 1 donor", "1 2 acceptor", "1 3 acceptor", "3 2 3 23 anion", "4 11 12 14 15 hydrophobe", "4 4 5 7 9 hydrophobe" } } }, count { heavy-atom 23, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 4, bond-chiral-def 4, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }