PC-Compounds ::= { { id { id cid 59637289 }, 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 }, element { f, f, f, f, o, o, 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, 8, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 14 }, aid2 { 13, 16, 16, 16, 15, 24, 15, 8, 11, 15, 17, 9, 10, 13, 18, 14, 19, 20, 21, 22, 13, 14, 16, 23 }, order { single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, double, single, single, single, single, double, single, single, single } }, stereo { tetrahedral { center 7, above 8, top 11, bottom 15, below 17, parity any, 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 }, conformers { { x { { -14224, 10, -4 }, { -36945, 10, -4 }, { -34765, 10, -4 }, { -37174, 10, -4 }, { 47462, 10, -4 }, { 28691, 10, -4 }, { 26303, 10, -4 }, { 11516, 10, -4 }, { 5397, 10, -4 }, { 3803, 10, -4 }, { 31511, 10, -4 }, { -16148, 10, -4 }, { -8435, 10, -4 }, { -10029, 10, -4 }, { 33975, 10, -4 }, { -30939, 10, -4 }, { 29103, 10, -4 }, { 11225, 10, -4 }, { 8407, 10, -4 }, { 30462, 10, -4 }, { 25999, 10, -4 }, { 42121, 10, -4 }, { -15852, 10, -4 }, { 52183, 10, -4 } }, y { { 20457, 10, -4 }, { -12624, 10, -4 }, { 8325, 10, -4 }, { 2716, 10, -4 }, { 1102, 10, -4 }, { 10195, 10, -4 }, { -6318, 10, -4 }, { -493, 10, -3 }, { 7334, 10, -4 }, { -15896, 10, -4 }, { -3646, 10, -4 }, { -2334, 10, -4 }, { 8632, 10, -4 }, { -14597, 10, -4 }, { 2565, 10, -4 }, { -983, 10, -4 }, { -16614, 10, -4 }, { 15995, 10, -4 }, { -25523, 10, -4 }, { 6905, 10, -4 }, { -9638, 10, -4 }, { -6218, 10, -4 }, { -23262, 10, -4 }, { 6838, 10, -4 } }, z { { -6121, 10, -4 }, { 5425, 10, -4 }, { 10827, 10, -4 }, { -9984, 10, -4 }, { 5362, 10, -4 }, { 14227, 10, -4 }, { -3615, 10, -4 }, { -2267, 10, -4 }, { -4862, 10, -4 }, { 1582, 10, -4 }, { -17885, 10, -4 }, { 242, 10, -4 }, { -3608, 10, -4 }, { 2838, 10, -4 }, { 6244, 10, -4 }, { 1593, 10, -4 }, { -985, 10, -4 }, { -788, 10, -3 }, { 3639, 10, -4 }, { -2065, 10, -3 }, { -25215, 10, -4 }, { -1877, 10, -3 }, { 5848, 10, -4 }, { 11769, 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 "038DFE2900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 278738, 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 { 25431, 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 { "11031198 65 16773799229558066416", "11132069 177 18408888425436667567", "11401426 45 18334287669836273567", "11769659 78 14201401616021775569", "12119455 92 17846773014457971574", "12236239 1 17094962152515840654", "124424 183 16660637462630772727", "12932764 1 18272088249439209838", "13140716 1 18189906494193085913", "13214271 11 18410289220699426791", "13538477 17 17458635570162180434", "13581323 91 18186514410959444906", "13675066 3 17458339745604626082", "13760787 19 15791740714715193467", "14289901 80 14635168861611040917", "15219456 202 17918278627857173710", "15309172 13 18334299759932049299", "16945 1 18261117365403766071", "17846911 113 18408036308061794370", "18186145 218 18201726115168598422", "19026448 4 17275113811984105807", "19026448 5 15913612752601845327", "19786989 88 17275096233009848726", "20279233 1 18410853256862868535", "20510252 161 18411699846636093216", "20528008 55 18342449370081402818", "20559304 39 17821450153774248374", "20645464 45 18272930535623282186", "20645476 183 16878805922626228126", "20645477 70 16701745934381625350", "23402539 116 18336815463916239918", "23532345 42 18336833086103628182", "23559900 14 18410302393717707726", "2748010 2 18120100734297069351", "4072396 5 17896020097289855907", "42 15 18114176407228824578", "474 4 15050863439571250642", "53812653 166 18413106147872462650", "6333449 129 18342452677153811031", "69090 78 18060412534344664046", "7364860 26 18196368118103950634", "77492 1 16950286204360676230" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 28844, 10, -2 }, { 718, 10, -2 }, { 141, 10, -2 }, { 113, 10, -2 }, { 83, 10, -2 }, { 3, 10, -2 }, { -18, 10, -2 }, { 44, 10, -2 }, { 89, 10, -2 }, { -58, 10, -2 }, { 5, 10, -2 }, { 75, 10, -2 }, { 14, 10, -2 }, { 59, 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 { 609251, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 163, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 6, 3, 5, 2, 4 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "19", "1 -0.19", "10 -0.15", "12 -0.14", "13 0.19", "14 -0.15", "15 0.66", "16 1.16", "18 0.15", "19 0.15", "2 -0.34", "23 0.15", "24 0.5", "3 -0.34", "4 -0.34", "5 -0.65", "6 -0.57", "7 0.2", "8 -0.14", "9 -0.15" } }, { 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 { 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 { "5", "1 11 hydrophobe", "1 5 acceptor", "1 6 acceptor", "3 5 6 15 anion", "6 8 9 10 12 13 14 rings" } } }, count { heavy-atom 16, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }