PC-Compounds ::= { { id { id cid 1483170 }, 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 }, element { cl, f, f, f, n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 5, 5, 6, 7, 7, 7, 7, 8, 9, 9, 10, 10, 11, 11, 11, 12, 13, 13, 14, 14, 16, 16, 17, 17, 20 }, aid2 { 15, 18, 18, 18, 8, 15, 19, 8, 9, 19, 21, 10, 13, 14, 12, 22, 12, 15, 18, 23, 16, 24, 17, 25, 20, 26, 20, 27, 28 }, order { single, single, single, single, double, single, triple, single, single, single, single, single, double, single, double, single, single, double, single, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 7, above 8, top 19, bottom 9, below 21, 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 }, conformers { { x { { 19957, 10, -4 }, { 46191, 10, -4 }, { 40288, 10, -4 }, { 45585, 10, -4 }, { 2665, 10, -4 }, { -20574, 10, -4 }, { -15615, 10, -4 }, { -95, 10, -3 }, { -25239, 10, -4 }, { 6924, 10, -4 }, { 24664, 10, -4 }, { 20164, 10, -4 }, { -28273, 10, -4 }, { -31212, 10, -4 }, { 156, 10, -2 }, { -37275, 10, -4 }, { -40215, 10, -4 }, { 38863, 10, -4 }, { -18301, 10, -4 }, { -43246, 10, -4 }, { -1737, 10, -3 }, { 3311, 10, -4 }, { 26799, 10, -4 }, { -23689, 10, -4 }, { -28944, 10, -4 }, { -39631, 10, -4 }, { -44829, 10, -4 }, { -50245, 10, -4 } }, y { { -6122, 10, -4 }, { -381, 10, -3 }, { -17804, 10, -4 }, { 2615, 10, -4 }, { 2936, 10, -4 }, { 33698, 10, -4 }, { 11375, 10, -4 }, { 7075, 10, -4 }, { 38, 10, -3 }, { 7839, 10, -4 }, { -569, 10, -4 }, { 3867, 10, -4 }, { -9085, 10, -4 }, { -436, 10, -4 }, { -841, 10, -4 }, { -19367, 10, -4 }, { -10719, 10, -4 }, { -4815, 10, -4 }, { 23969, 10, -4 }, { -20184, 10, -4 }, { 14172, 10, -4 }, { 11312, 10, -4 }, { 4306, 10, -4 }, { -8581, 10, -4 }, { 662, 10, -3 }, { -26741, 10, -4 }, { -11389, 10, -4 }, { -28198, 10, -4 } }, z { { -24039, 10, -4 }, { 12138, 10, -4 }, { -3344, 10, -4 }, { -8627, 10, -4 }, { -7176, 10, -4 }, { -7178, 10, -4 }, { 6268, 10, -4 }, { 4979, 10, -4 }, { 328, 10, -3 }, { 16111, 10, -4 }, { 2216, 10, -4 }, { 14602, 10, -4 }, { 13068, 10, -4 }, { -9299, 10, -4 }, { -826, 10, -3 }, { 10275, 10, -4 }, { -12091, 10, -4 }, { 649, 10, -4 }, { -1271, 10, -4 }, { -2303, 10, -4 }, { 16775, 10, -4 }, { 25716, 10, -4 }, { 23192, 10, -4 }, { 2291, 10, -3 }, { -17238, 10, -4 }, { 17893, 10, -4 }, { -219, 10, -2 }, { -4481, 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 "0016A1A200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 442347, 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 { 20297, 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 { "11543360 7 18261118469669368364", "11582403 64 15968128656637360889", "12251169 10 15913336822717986035", "12363563 72 18337673130647218139", "12553582 1 18264229026624217259", "12596599 1 17095533863527702326", "12633257 1 16773803644579160159", "12714826 92 18201445752757397945", "12788726 201 18189320296141289313", "12892183 10 14764083267426816647", "13544653 18 18131353028815921635", "13583140 156 18128799886060656920", "13675066 3 13542470860263688578", "13965767 371 12533700836449611299", "14289901 80 18335706005592508280", "14341114 328 14692015850856854563", "15099037 37 18272087179955429661", "15653759 3 18202280277698242152", "16752209 62 18040983043390938651", "17349148 13 16370441155367477600", "17357779 13 18200860855879816493", "1813 80 18270418194856895517", "18186145 218 15213307451341288247", "19862831 5 17095240332572166187", "200 152 17603303777846994875", "20361792 2 18338801246962751321", "20671657 53 18263648531882223265", "21304303 282 17756676690953030981", "22094290 60 18408323271996309401", "23402539 116 18259984872664127665", "23402655 69 14924206223784933135", "23557571 272 18271250404510219268", "23559900 14 18261662761942205112", "3082319 5 15792002424721899795", "3286 77 17059772342481505979", "4028521 119 12540963119351366991", "463206 1 18116146856562621339", "5104073 3 17632294519823245450", "57100710 210 18410851040717727238", "6669772 16 17402342958358919116", "7615 1 17604449421829650788", "81228 2 18410857625588822889" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 38168, 10, -2 }, { 876, 10, -2 }, { 219, 10, -2 }, { 167, 10, -2 }, { 348, 10, -2 }, { 15, 10, -1 }, { -33, 10, -2 }, { -535, 10, -2 }, { -4, 10, -2 }, { -227, 10, -2 }, { -44, 10, -2 }, { 44, 10, -2 }, { -22, 10, -2 }, { 84, 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 { 817693, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 214, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.05.05" }, value ivec { 1, 10, 4, 5, 12, 7, 3, 11, 8, 6, 9, 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 { "27", "1 -0.18", "10 -0.15", "11 -0.14", "12 -0.15", "13 -0.15", "14 -0.15", "15 0.49", "16 -0.15", "17 -0.15", "18 1.16", "19 0.36", "2 -0.34", "20 -0.15", "22 0.15", "23 0.15", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "3 -0.34", "4 -0.34", "5 -0.62", "6 -0.56", "7 0.49", "8 0.17", "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 { 3, 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 { "4", "1 5 acceptor", "1 6 acceptor", "6 5 8 10 11 12 15 rings", "6 9 13 14 16 17 20 rings" } } }, count { heavy-atom 20, 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 2 } } }