PC-Compounds ::= { { id { id cid 54511047 }, 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, 3, 4, 5, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 14, 14, 15, 15, 15, 16, 17, 17, 18, 18, 20, 20, 21, 21, 22, 22, 23, 23, 24 }, aid2 { 12, 51, 17, 54, 19, 56, 19, 6, 7, 25, 26, 8, 27, 28, 13, 29, 30, 15, 31, 32, 10, 11, 33, 34, 12, 35, 36, 18, 37, 38, 19, 39, 16, 40, 16, 17, 41, 42, 43, 44, 45, 46, 20, 47, 21, 48, 22, 49, 23, 50, 24, 52, 24, 53, 55 }, order { 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, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 12, above 1, top 10, bottom 19, below 39, parity clockwise, type tetrahedral }, tetrahedral { center 17, above 2, top 20, bottom 14, below 47, parity counterclockwise, type tetrahedral }, planar { left 13, ltop 7, lbottom 40, right 16, rtop 14, rbottom 46, parity any, type planar }, planar { left 18, ltop 11, lbottom 48, right 21, rtop 23, rbottom 50, parity any, type planar }, planar { left 20, ltop 17, lbottom 49, right 22, rtop 24, rbottom 52, parity any, type planar }, planar { left 23, ltop 21, lbottom 53, right 24, rtop 22, rbottom 55, parity any, 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 { { -56441, 10, -4 }, { 59948, 10, -4 }, { -47971, 10, -4 }, { -47884, 10, -4 }, { 23947, 10, -4 }, { 14675, 10, -4 }, { 37775, 10, -4 }, { 629, 10, -4 }, { -46527, 10, -4 }, { -42915, 10, -4 }, { -35805, 10, -4 }, { -53811, 10, -4 }, { 45644, 10, -4 }, { 58227, 10, -4 }, { -841, 10, -3 }, { 50193, 10, -4 }, { 51464, 10, -4 }, { -22548, 10, -4 }, { -49564, 10, -4 }, { 3786, 10, -3 }, { -10649, 10, -4 }, { 26431, 10, -4 }, { 1886, 10, -4 }, { 13846, 10, -4 }, { 1899, 10, -3 }, { 25198, 10, -4 }, { 19334, 10, -4 }, { 13777, 10, -4 }, { 43502, 10, -4 }, { 36552, 10, -4 }, { 1358, 10, -4 }, { -406, 10, -3 }, { -5581, 10, -3 }, { -48662, 10, -4 }, { -33766, 10, -4 }, { -40571, 10, -4 }, { -3918, 10, -3 }, { -34661, 10, -4 }, { -63195, 10, -4 }, { 47742, 10, -4 }, { 59951, 10, -4 }, { 68181, 10, -4 }, { -9214, 10, -4 }, { -18448, 10, -4 }, { -4519, 10, -4 }, { 48211, 10, -4 }, { 50704, 10, -4 }, { -22894, 10, -4 }, { 37635, 10, -4 }, { -10207, 10, -4 }, { -48009, 10, -4 }, { 26401, 10, -4 }, { 1323, 10, -4 }, { 55862, 10, -4 }, { 14313, 10, -4 }, { -45277, 10, -4 } }, y { { 1746, 10, -4 }, { -24386, 10, -4 }, { 21285, 10, -4 }, { 26186, 10, -4 }, { 34411, 10, -4 }, { 22267, 10, -4 }, { 32988, 10, -4 }, { 23984, 10, -4 }, { -20786, 10, -4 }, { -5964, 10, -4 }, { -30665, 10, -4 }, { 3702, 10, -4 }, { 2135, 10, -3 }, { -259, 10, -4 }, { 11975, 10, -4 }, { 11323, 10, -4 }, { -13736, 10, -4 }, { -28521, 10, -4 }, { 18122, 10, -4 }, { -16003, 10, -4 }, { -25668, 10, -4 }, { -18834, 10, -4 }, { -23687, 10, -4 }, { -20832, 10, -4 }, { 43136, 10, -4 }, { 36694, 10, -4 }, { 13604, 10, -4 }, { 19749, 10, -4 }, { 42157, 10, -4 }, { 32191, 10, -4 }, { 25935, 10, -4 }, { 32808, 10, -4 }, { -22854, 10, -4 }, { -2276, 10, -3 }, { -3862, 10, -4 }, { -4088, 10, -4 }, { -40896, 10, -4 }, { -29771, 10, -4 }, { 2095, 10, -4 }, { 21308, 10, -4 }, { 664, 10, -4 }, { -96, 10, -4 }, { 9591, 10, -4 }, { 14028, 10, -4 }, { 3241, 10, -4 }, { 11433, 10, -4 }, { -14768, 10, -4 }, { -29576, 10, -4 }, { -15238, 10, -4 }, { -24655, 10, -4 }, { 2434, 10, -4 }, { -19675, 10, -4 }, { -24666, 10, -4 }, { -32776, 10, -4 }, { -19855, 10, -4 }, { 30641, 10, -4 } }, z { { -16016, 10, -4 }, { 619, 10, -4 }, { 12855, 10, -4 }, { -9311, 10, -4 }, { 2783, 10, -4 }, { 1459, 10, -4 }, { -3669, 10, -4 }, { 7289, 10, -4 }, { 782, 10, -4 }, { 2516, 10, -4 }, { 5547, 10, -4 }, { -219, 10, -3 }, { 1628, 10, -4 }, { -748, 10, -4 }, { 4983, 10, -4 }, { -6032, 10, -4 }, { -3764, 10, -4 }, { -121, 10, -3 }, { -258, 10, -4 }, { 2357, 10, -4 }, { 4321, 10, -4 }, { -4098, 10, -4 }, { -2627, 10, -4 }, { 2783, 10, -4 }, { -1656, 10, -4 }, { 13448, 10, -4 }, { 6308, 10, -4 }, { -9186, 10, -4 }, { -1834, 10, -4 }, { -14542, 10, -4 }, { 18052, 10, -4 }, { 2774, 10, -4 }, { 6251, 10, -4 }, { -98, 10, -2 }, { -3158, 10, -4 }, { 13066, 10, -4 }, { 3528, 10, -4 }, { 16417, 10, -4 }, { 3215, 10, -4 }, { 12295, 10, -4 }, { 10053, 10, -4 }, { -536, 10, -3 }, { -5665, 10, -4 }, { 8818, 10, -4 }, { 10269, 10, -4 }, { -16722, 10, -4 }, { -1467, 10, -3 }, { -12057, 10, -4 }, { 13228, 10, -4 }, { 1515, 10, -3 }, { -20813, 10, -4 }, { -14928, 10, -4 }, { -13464, 10, -4 }, { -2131, 10, -4 }, { 1363, 10, -3 }, { 14057, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "033FC5C700000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 124425, 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 { 50813, 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 { "10838868 158 17608386957446790331", "10864689 126 17833274120898209332", "1100329 8 18410577249659055074", "11101153 10 18267583701320873367", "11273773 38 18266740173864761449", "14251764 38 18338803428125655699", "14415360 78 18116984483033803317", "14429114 114 18123751125934185920", "144659 178 18262807392080652309", "14790565 3 18410295834522119342", "15183329 4 18409166640364759272", "16067689 134 17981340996751777817", "17844677 252 18338243768281616490", "20721686 56 18263928907674893275", "21279426 13 18410858793339431334", "21315763 129 18339080500951513126", "2838139 119 18410570652563466967", "3014063 31 18340210816553448472", "338550 245 18335143154260090300", "3680242 22 18335136441384261114", "4144715 1 18262529185811527906", "5283173 99 18408323297766158643", "6437827 68 18411419531089380269" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 47043, 10, -2 }, { 1577, 10, -2 }, { 51, 10, -1 }, { 87, 10, -2 }, { 252, 10, -2 }, { 99, 10, -2 }, { 8, 10, -2 }, { 183, 10, -2 }, { 232, 10, -2 }, { -64, 10, -2 }, { -36, 10, -2 }, { 75, 10, -2 }, { 25, 10, -2 }, { 41, 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 { 891491, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2878, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 58, 94, 39, 7, 11, 89, 8, 24, 63, 2, 82, 41, 91, 73, 67, 54, 46, 80, 4, 56, 72, 43, 65, 47, 61, 93, 34, 51, 15, 97, 6, 66, 49, 95, 60, 12, 55, 84, 48, 98, 26, 38, 50, 85, 17, 44, 99, 100, 76, 71, 31, 35, 90, 64, 52, 3, 92, 101, 45, 33, 81, 74, 36, 25, 10, 22, 29, 53, 14, 77, 62, 23, 70, 87, 79, 18, 59, 86, 13, 16, 69, 19, 75, 83, 57, 32, 68, 30, 42, 96, 28, 20, 40, 78, 9, 37, 27, 88, 21, 5 } } } } }, 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", "11 0.14", "12 0.34", "13 -0.29", "14 0.14", "16 -0.29", "17 0.42", "18 -0.29", "19 0.66", "2 -0.68", "20 -0.29", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "3 -0.65", "4 -0.57", "40 0.15", "46 0.15", "48 0.15", "49 0.15", "50 0.15", "51 0.4", "52 0.15", "53 0.15", "54 0.4", "55 0.15", "56 0.5", "7 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 { 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 { "10", "1 1 acceptor", "1 1 donor", "1 15 hydrophobe", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 4 acceptor", "3 3 4 19 anion", "4 9 10 11 18 hydrophobe", "5 5 6 7 8 13 hydrophobe" } } }, count { heavy-atom 24, atom-chiral 2, atom-chiral-def 2, atom-chiral-undef 0, bond-chiral 4, bond-chiral-def 0, bond-chiral-undef 4, isotope-atom 0, covalent-unit 1, tautomers 1 } } }