PC-Compounds ::= { { id { id cid 16760501 }, 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, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 19, 19, 20, 20, 20, 21, 21, 21, 22, 22, 22, 23, 23, 23 }, aid2 { 5, 6, 11, 45, 24, 56, 24, 6, 7, 25, 8, 26, 9, 27, 28, 10, 29, 12, 30, 11, 31, 15, 32, 13, 33, 14, 34, 35, 16, 36, 37, 18, 38, 39, 17, 40, 41, 21, 42, 43, 19, 44, 20, 46, 22, 47, 48, 49, 50, 51, 23, 52, 53, 24, 54, 55 }, order { single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, double, 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 } }, stereo { tetrahedral { center 5, above 1, top 7, bottom 6, below 25, parity counterclockwise, type tetrahedral }, tetrahedral { center 6, above 1, top 8, bottom 5, below 26, parity counterclockwise, type tetrahedral }, tetrahedral { center 11, above 2, top 10, bottom 15, below 32, parity clockwise, type tetrahedral }, planar { left 8, ltop 6, lbottom 29, right 10, rtop 31, rbottom 11, parity opposite, type planar }, planar { left 9, ltop 7, lbottom 30, right 12, rtop 33, rbottom 13, parity opposite, type planar }, planar { left 18, ltop 15, lbottom 44, right 19, rtop 20, rbottom 46, 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 { { 40182, 10, -4 }, { -13487, 10, -4 }, { -21061, 10, -4 }, { -3069, 10, -3 }, { 34249, 10, -4 }, { 30012, 10, -4 }, { 43426, 10, -4 }, { 1643, 10, -3 }, { 37164, 10, -4 }, { 5042, 10, -4 }, { -8633, 10, -4 }, { 40837, 10, -4 }, { 3463, 10, -3 }, { 27397, 10, -4 }, { -18331, 10, -4 }, { 15852, 10, -4 }, { 9118, 10, -4 }, { -32045, 10, -4 }, { -43078, 10, -4 }, { -43098, 10, -4 }, { -2082, 10, -4 }, { -4533, 10, -3 }, { -44813, 10, -4 }, { -31692, 10, -4 }, { 27727, 10, -4 }, { 33448, 10, -4 }, { 5219, 10, -3 }, { 4734, 10, -3 }, { 15767, 10, -4 }, { 29235, 10, -4 }, { 5629, 10, -4 }, { -8246, 10, -4 }, { 4878, 10, -3 }, { 42569, 10, -4 }, { 2761, 10, -3 }, { 23548, 10, -4 }, { 34602, 10, -4 }, { -14662, 10, -4 }, { -18425, 10, -4 }, { 8489, 10, -4 }, { 1954, 10, -3 }, { 165, 10, -2 }, { 5033, 10, -4 }, { -32977, 10, -4 }, { -7351, 10, -4 }, { -52624, 10, -4 }, { -51258, 10, -4 }, { -34043, 10, -4 }, { 1793, 10, -4 }, { -9684, 10, -4 }, { -6938, 10, -4 }, { -37837, 10, -4 }, { -55091, 10, -4 }, { -52833, 10, -4 }, { -46418, 10, -4 }, { -12586, 10, -4 } }, y { { 29045, 10, -4 }, { 1975, 10, -3 }, { -1745, 10, -3 }, { -30428, 10, -4 }, { 1858, 10, -3 }, { 21202, 10, -4 }, { 7428, 10, -4 }, { 26346, 10, -4 }, { -6296, 10, -4 }, { 19308, 10, -4 }, { 25031, 10, -4 }, { -1596, 10, -3 }, { -29627, 10, -4 }, { -32593, 10, -4 }, { 21021, 10, -4 }, { -22926, 10, -4 }, { -26081, 10, -4 }, { 26742, 10, -4 }, { 1929, 10, -3 }, { 4284, 10, -4 }, { -16261, 10, -4 }, { -1421, 10, -4 }, { -16668, 10, -4 }, { -22313, 10, -4 }, { 21391, 10, -4 }, { 14348, 10, -4 }, { 7677, 10, -4 }, { 9001, 10, -4 }, { 37147, 10, -4 }, { -8234, 10, -4 }, { 8492, 10, -4 }, { 35949, 10, -4 }, { -14031, 10, -4 }, { -3705, 10, -3 }, { -30902, 10, -4 }, { -42859, 10, -4 }, { -32194, 10, -4 }, { 24969, 10, -4 }, { 10142, 10, -4 }, { -23515, 10, -4 }, { -12612, 10, -4 }, { -25718, 10, -4 }, { -36251, 10, -4 }, { 37569, 10, -4 }, { 22539, 10, -4 }, { 24283, 10, -4 }, { 857, 10, -4 }, { 2, 10, -2 }, { -6064, 10, -4 }, { -16386, 10, -4 }, { -1886, 10, -3 }, { 2773, 10, -4 }, { 1929, 10, -4 }, { -20972, 10, -4 }, { -20038, 10, -4 }, { -21164, 10, -4 } }, z { { -3911, 10, -4 }, { 20794, 10, -4 }, { -16065, 10, -4 }, { -83, 10, -4 }, { -11704, 10, -4 }, { 2456, 10, -4 }, { -15003, 10, -4 }, { 4922, 10, -4 }, { -14559, 10, -4 }, { 5907, 10, -4 }, { 8441, 10, -4 }, { -6017, 10, -4 }, { -5704, 10, -4 }, { 7471, 10, -4 }, { -2746, 10, -4 }, { 10281, 10, -4 }, { 2364, 10, -3 }, { -436, 10, -4 }, { 1175, 10, -4 }, { 872, 10, -4 }, { 26685, 10, -4 }, { -13188, 10, -4 }, { -14034, 10, -4 }, { -9194, 10, -4 }, { -1987, 10, -3 }, { 10137, 10, -4 }, { -839, 10, -3 }, { -2513, 10, -3 }, { 6073, 10, -4 }, { -21743, 10, -4 }, { 4836, 10, -4 }, { 9394, 10, -4 }, { 115, 10, -3 }, { -716, 10, -3 }, { -14037, 10, -4 }, { 713, 10, -3 }, { 15741, 10, -4 }, { -12312, 10, -4 }, { -3853, 10, -4 }, { 2176, 10, -4 }, { 10575, 10, -4 }, { 31735, 10, -4 }, { 23419, 10, -4 }, { -214, 10, -4 }, { 27807, 10, -4 }, { 2592, 10, -4 }, { 7373, 10, -4 }, { 5474, 10, -4 }, { 27563, 10, -4 }, { 18808, 10, -4 }, { 36144, 10, -4 }, { -20026, 10, -4 }, { -16926, 10, -4 }, { -7926, 10, -4 }, { -24332, 10, -4 }, { -12809, 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 "00FFBEB500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 12295, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 4573, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "11186622 123 18341046406161047791", "12147406 95 17841959417160915399", "13761468 95 16529526435026926148", "14117953 113 17259056290842984525", "14251757 17 18198907096277846223", "14251757 5 18341895139223491431", "17909252 39 18202283636552785914", "3027735 51 18267593587638633216", "338550 245 18408602539686981412", "4283 87 18337669711436447692", "444735 86 18198046157457099999", "463206 1 18337677421077096680", "574716 61 18263647272966123555", "6422251 121 18193839469225369627", "6433294 58 18342177769276704150" } }, { 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 }, { 1028, 10, -2 }, { 511, 10, -2 }, { 199, 10, -2 }, { 333, 10, -2 }, { 78, 10, -2 }, { 96, 10, -2 }, { 61, 10, -2 }, { -563, 10, -2 }, { -172, 10, -2 }, { 1, 10, 0 }, { -16, 10, -2 }, { 118, 10, -2 }, { -211, 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 { 901747, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2864, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 111, 5, 67, 42, 52, 56, 45, 106, 43, 109, 34, 87, 118, 12, 108, 49, 6, 2, 35, 13, 92, 102, 58, 22, 99, 80, 57, 82, 114, 3, 75, 20, 8, 39, 113, 98, 51, 47, 40, 29, 4, 53, 61, 107, 18, 73, 94, 117, 101, 76, 83, 11, 30, 64, 21, 70, 10, 95, 59, 62, 71, 60, 26, 23, 32, 85, 116, 25, 16, 36, 93, 79, 69, 112, 86, 78, 105, 96, 68, 24, 19, 41, 115, 66, 37, 103, 46, 91, 90, 119, 72, 100, 110, 7, 48, 15, 63, 104, 88, 17, 54, 81, 38, 97, 74, 89, 84, 27, 9, 77, 31, 44, 50, 55, 14, 28, 33, 65 } } } } }, 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 -0.3", "10 -0.29", "11 0.42", "12 -0.29", "13 0.14", "15 0.14", "18 -0.29", "19 -0.29", "2 -0.68", "20 0.14", "23 0.06", "24 0.66", "25 0.1", "26 0.1", "29 0.15", "3 -0.65", "30 0.15", "31 0.15", "33 0.15", "4 -0.57", "44 0.15", "45 0.4", "46 0.15", "5 -0.05", "56 0.5", "6 0.09", "7 0.23", "8 -0.19", "9 -0.29" } }, { 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 { 146, 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 { "9", "1 1 acceptor", "1 2 acceptor", "1 2 donor", "1 21 hydrophobe", "1 3 acceptor", "1 4 acceptor", "3 3 4 24 anion", "4 19 20 22 23 hydrophobe", "5 12 13 14 16 17 hydrophobe" } } }, count { heavy-atom 24, atom-chiral 3, atom-chiral-def 3, atom-chiral-undef 0, bond-chiral 3, bond-chiral-def 3, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }