PC-Compounds ::= { { id { id cid 69549390 }, 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 }, element { f, f, o, o, o, o, n, n, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 5, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 13, 13, 14, 14, 15, 16, 17, 19, 19, 19, 20, 21, 21, 21, 22, 22, 22, 23, 23, 24, 24, 25, 26, 26, 27, 27, 28, 28 }, aid2 { 25, 29, 13, 43, 16, 24, 15, 23, 47, 11, 12, 15, 12, 18, 18, 21, 22, 18, 20, 13, 30, 31, 14, 19, 32, 17, 20, 16, 17, 33, 34, 35, 36, 37, 23, 38, 39, 40, 41, 42, 44, 45, 25, 26, 27, 28, 46, 29, 48, 29, 49 }, order { single, single, single, single, single, single, double, single, single, single, single, single, double, 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, double, single, single, double, single, double, single, single, single } }, stereo { tetrahedral { center 13, above 3, top 19, bottom 11, below 32, parity counterclockwise, type tetrahedral } }, 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 }, conformers { { x { { 47963, 10, -4 }, { 62793, 10, -4 }, { -112, 10, -2 }, { 28508, 10, -4 }, { 10768, 10, -4 }, { -59157, 10, -4 }, { -7633, 10, -4 }, { -2606, 10, -3 }, { -43936, 10, -4 }, { -22424, 10, -4 }, { -17193, 10, -4 }, { -1279, 10, -3 }, { -21288, 10, -4 }, { -3909, 10, -4 }, { 5927, 10, -4 }, { 15042, 10, -4 }, { 10277, 10, -4 }, { -3012, 10, -3 }, { -3452, 10, -3 }, { -931, 10, -3 }, { -52981, 10, -4 }, { -49214, 10, -4 }, { -53942, 10, -4 }, { 37032, 10, -4 }, { 46849, 10, -4 }, { 35918, 10, -4 }, { 5555, 10, -3 }, { 44617, 10, -4 }, { 54433, 10, -4 }, { -127, 10, -2 }, { -25843, 10, -4 }, { -22162, 10, -4 }, { 16758, 10, -4 }, { -33799, 10, -4 }, { -42614, 10, -4 }, { -37208, 10, -4 }, { -3112, 10, -4 }, { -62948, 10, -4 }, { -49984, 10, -4 }, { -6008, 10, -3 }, { -44821, 10, -4 }, { -47114, 10, -4 }, { -13928, 10, -4 }, { -60692, 10, -4 }, { -44159, 10, -4 }, { 28392, 10, -4 }, { -59698, 10, -4 }, { 63191, 10, -4 }, { 43765, 10, -4 } }, y { { -13022, 10, -4 }, { -10617, 10, -4 }, { 35588, 10, -4 }, { 577, 10, -3 }, { 26685, 10, -4 }, { -9961, 10, -4 }, { 12975, 10, -4 }, { -2037, 10, -4 }, { -16727, 10, -4 }, { -25772, 10, -4 }, { 23998, 10, -4 }, { -205, 10, -4 }, { 27347, 10, -4 }, { -10861, 10, -4 }, { 15492, 10, -4 }, { 3649, 10, -4 }, { -872, 10, -3 }, { -14762, 10, -4 }, { 34872, 10, -4 }, { -23476, 10, -4 }, { -5416, 10, -4 }, { -30071, 10, -4 }, { 7, 10, -3 }, { 1693, 10, -4 }, { -7828, 10, -4 }, { 7056, 10, -4 }, { -11987, 10, -4 }, { 2894, 10, -4 }, { -6627, 10, -4 }, { 32801, 10, -4 }, { 212, 10, -2 }, { 18381, 10, -4 }, { -1742, 10, -3 }, { 44291, 10, -4 }, { 28877, 10, -4 }, { 37486, 10, -4 }, { -32392, 10, -4 }, { -8638, 10, -4 }, { 2481, 10, -4 }, { -30018, 10, -4 }, { -34707, 10, -4 }, { -36409, 10, -4 }, { 37592, 10, -4 }, { 8682, 10, -4 }, { 3166, 10, -4 }, { 14554, 10, -4 }, { -6069, 10, -4 }, { -194, 10, -2 }, { 7081, 10, -4 } }, z { { -18568, 10, -4 }, { 26319, 10, -4 }, { 11614, 10, -4 }, { -13375, 10, -4 }, { -12781, 10, -4 }, { 22124, 10, -4 }, { -8859, 10, -4 }, { -4852, 10, -4 }, { -96, 10, -3 }, { -3184, 10, -4 }, { -8492, 10, -4 }, { -6909, 10, -4 }, { 5809, 10, -4 }, { -7192, 10, -4 }, { -11047, 10, -4 }, { -1125, 10, -3 }, { -9411, 10, -4 }, { -3104, 10, -4 }, { 6119, 10, -4 }, { -526, 10, -3 }, { -639, 10, -4 }, { 102, 10, -3 }, { 13496, 10, -4 }, { -3515, 10, -4 }, { -6266, 10, -4 }, { 9314, 10, -4 }, { 3812, 10, -4 }, { 19394, 10, -4 }, { 16642, 10, -4 }, { -13244, 10, -4 }, { -14631, 10, -4 }, { 12031, 10, -4 }, { -9639, 10, -4 }, { 57, 10, -3 }, { 1844, 10, -4 }, { 1641, 10, -3 }, { -5319, 10, -4 }, { -3911, 10, -4 }, { -7629, 10, -4 }, { 241, 10, -3 }, { 9921, 10, -4 }, { -7667, 10, -4 }, { 20731, 10, -4 }, { 13745, 10, -4 }, { 17305, 10, -4 }, { 11603, 10, -4 }, { 31019, 10, -4 }, { 1671, 10, -4 }, { 29377, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "04253D4E00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 837965, 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 { 50781, 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 { "10319926 262 18199462178579473770", "11456790 92 18263095426769116875", "11646440 116 18342749546147651715", "12403259 415 17775284929025759924", "12422481 6 18271539627950180089", "12633257 1 17988353879744907888", "12788726 201 18337684112609594620", "12925494 130 17910953547879763313", "13140716 1 18194687187988807271", "13383661 66 15141265229234615377", "14178342 30 18339083661883607708", "14528608 73 10015592696071691166", "14705955 166 17988917847484389656", "15042514 8 18263363603324740468", "15131766 46 15051149303793281490", "17349148 13 18040721376286672823", "1813 80 17749104530396975510", "20642791 105 18335977589370799805", "21033648 29 17560506336383009138", "21421861 104 18264210390713971956", "21703447 108 17044295835884690727", "21792965 301 14330612709155714433", "22122407 14 15769497637525077810", "22182313 1 18269281157783467535", "23366157 5 17541939136632713421", "23559900 14 18200325423823870710", "23845131 108 17622172260969686761", "244849 19 17130720370415604772", "25147074 1 18114196237061390068", "2838139 119 15051736352323020715", "3004659 81 18187088398805056110", "3472631 163 11743550046843525890", "3680242 22 18334298716217956067", "3886686 26 17688858744916324818", "392239 28 18059856164650502945", "465052 167 17240485818833991002", "5104073 3 18194693781217287467", "57724786 102 16056021585327181688", "58260988 647 15357696366478750409", "6004065 56 17986660675215418271", "7226269 152 18410012148159016527" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 53886, 10, -2 }, { 1365, 10, -2 }, { 346, 10, -2 }, { 175, 10, -2 }, { 6, 10, 0 }, { 234, 10, -2 }, { 84, 10, -2 }, { -73, 10, -1 }, { 831, 10, -2 }, { -486, 10, -2 }, { 13, 10, -2 }, { 176, 10, -2 }, { 3, 10, -2 }, { -38, 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 { 1155399, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2981, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 103, 73, 78, 97, 90, 14, 81, 68, 89, 22, 99, 44, 50, 100, 75, 77, 19, 63, 76, 70, 37, 38, 46, 82, 57, 95, 34, 74, 94, 62, 86, 65, 20, 83, 21, 60, 71, 40, 84, 58, 26, 36, 48, 9, 25, 49, 79, 24, 96, 43, 15, 64, 55, 67, 27, 69, 93, 87, 101, 39, 33, 11, 88, 80, 61, 98, 72, 92, 85, 47, 53, 91, 7, 45, 35, 17, 59, 12, 29, 16, 8, 102, 51, 66, 28, 6, 32, 54, 13, 52, 4, 56, 3, 42, 41, 5, 30, 10, 23, 31, 18, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "35", "1 -0.19", "10 -0.62", "11 0.3", "12 0.43", "13 0.28", "14 0.03", "15 0.62", "16 0.09", "17 -0.18", "18 0.72", "2 -0.19", "20 0.16", "21 0.37", "22 0.37", "23 0.28", "24 0.08", "25 0.19", "26 -0.15", "27 -0.15", "28 -0.15", "29 0.19", "3 -0.68", "33 0.15", "37 0.15", "4 -0.16", "43 0.4", "46 0.15", "47 0.4", "48 0.15", "49 0.15", "5 -0.57", "6 -0.68", "7 -0.48", "8 -0.62", "9 -0.84" } }, { 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 { 7, 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 3 acceptor", "1 3 donor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 6 donor", "4 8 9 10 18 cation", "6 24 25 26 27 28 29 rings", "6 7 12 14 15 16 17 rings", "6 8 10 12 14 18 20 rings" } } }, count { heavy-atom 29, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }