PC-Compounds ::= { { id { id cid 3852223 }, 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 }, element { br, s, s, o, o, n, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 2, 2, 3, 3, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 14, 14, 15, 15 }, aid2 { 16, 4, 5, 6, 13, 13, 16, 7, 28, 8, 9, 17, 10, 18, 19, 11, 20, 21, 12, 22, 23, 12, 24, 25, 26, 27, 14, 15, 29, 16, 30 }, order { single, double, double, 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, double, single } }, 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 }, conformers { { x { { 47772, 10, -4 }, { 1897, 10, -4 }, { 22742, 10, -4 }, { 5411, 10, -4 }, { -2159, 10, -4 }, { -9917, 10, -4 }, { -14251, 10, -4 }, { -18147, 10, -4 }, { -25795, 10, -4 }, { -31182, 10, -4 }, { -3879, 10, -3 }, { -42531, 10, -4 }, { 15696, 10, -4 }, { 2199, 10, -3 }, { 32868, 10, -4 }, { 34395, 10, -4 }, { -5905, 10, -4 }, { -10118, 10, -4 }, { -19336, 10, -4 }, { -27561, 10, -4 }, { -2329, 10, -3 }, { -2972, 10, -3 }, { -33965, 10, -4 }, { -46889, 10, -4 }, { -3783, 10, -3 }, { -45009, 10, -4 }, { -51522, 10, -4 }, { -1715, 10, -3 }, { 19011, 10, -4 }, { 39194, 10, -4 } }, y { { -21598, 10, -4 }, { 16408, 10, -4 }, { -3179, 10, -4 }, { 22049, 10, -4 }, { 25079, 10, -4 }, { 4413, 10, -4 }, { -3795, 10, -4 }, { -17793, 10, -4 }, { 3218, 10, -4 }, { -17905, 10, -4 }, { 2997, 10, -4 }, { -11155, 10, -4 }, { 6988, 10, -4 }, { 615, 10, -3 }, { -3045, 10, -4 }, { -8831, 10, -4 }, { -4895, 10, -4 }, { -22096, 10, -4 }, { -24329, 10, -4 }, { -1889, 10, -4 }, { 13581, 10, -4 }, { -12863, 10, -4 }, { -28258, 10, -4 }, { 7229, 10, -4 }, { 9396, 10, -4 }, { -17117, 10, -4 }, { -10861, 10, -4 }, { 6085, 10, -4 }, { 118, 10, -2 }, { -524, 10, -3 } }, z { { 4017, 10, -4 }, { 4877, 10, -4 }, { 10882, 10, -4 }, { 1777, 10, -3 }, { -6019, 10, -4 }, { 6975, 10, -4 }, { -4652, 10, -4 }, { 144, 10, -4 }, { -11839, 10, -4 }, { 8129, 10, -4 }, { -3791, 10, -4 }, { 493, 10, -4 }, { -896, 10, -4 }, { -13042, 10, -4 }, { -12728, 10, -4 }, { -32, 10, -3 }, { -11647, 10, -4 }, { 6251, 10, -4 }, { -8593, 10, -4 }, { -21396, 10, -4 }, { -14309, 10, -4 }, { 17756, 10, -4 }, { 10411, 10, -4 }, { -9846, 10, -4 }, { 506, 10, -3 }, { -8376, 10, -4 }, { 6749, 10, -4 }, { 14077, 10, -4 }, { -21778, 10, -4 }, { -21238, 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 "003AC7BF00000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 109179, 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 { 30464, 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 { "10130415 120 18343587356026294317", "10465860 250 18343298150145393586", "10498660 4 7853569110690502362", "10618630 7 18342740702182248062", "10751810 167 18113340825309105871", "12186901 62 17168133530199847799", "12251169 10 13614245888171090919", "12363563 72 18202848742516239318", "12553582 1 17918001585186622454", "12707595 3 18201443617994894172", "12892183 10 13973967601266875294", "13296908 3 18411416254008000512", "14115302 16 18259703384876335750", "14251764 30 17750253515922326515", "14252887 29 17561088012088100262", "16752209 62 18264197015979687573", "17804303 29 18409450319276539927", "18186145 218 13984664767241928806", "20361792 2 18202566202160811973", "20645477 70 18129377258245213559", "20671657 53 18412266146532026064", "21069387 34 16702296901771864501", "21250096 35 18413669106337002458", "21713013 43 17458341957286326575", "22646028 28 18408887308951204158", "23227448 37 9294128367899057170", "23526113 38 17968662734276614376", "23557571 272 18130224836166968496", "23559900 14 18409720743487027392", "25 1 13840265849632361432", "3004659 81 18040998415052978270", "3082319 5 17240484727489850102", "328317 168 8790886250915009619", "3286 77 18272085063137757743", "465052 167 18265063594894996931", "6333272 397 9943808889145062351", "633830 44 14779268613627234719", "7364860 26 17983578790681794465", "74978 22 17986955343946305775", "81228 2 17844544209677961576" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 32619, 10, -2 }, { 827, 10, -2 }, { 232, 10, -2 }, { 128, 10, -2 }, { 12, 10, -1 }, { 3, 10, -1 }, { 9, 10, -2 }, { -609, 10, -2 }, { -75, 10, -2 }, { 23, 10, -2 }, { 57, 10, -2 }, { 46, 10, -2 }, { 43, 10, -2 }, { 8, 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 { 628726, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2002, 10, -1 } } } } }, 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 "2012.02.08" }, value ivec { 2, 33, 14, 39, 21, 20, 12, 13, 36, 38, 9, 32, 31, 19, 35, 34, 22, 3, 30, 28, 10, 4, 23, 17, 16, 7, 25, 18, 24, 29, 27, 26, 5, 37, 11, 1, 15, 8, 6 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "14", "1 -0.06", "13 -0.02", "14 -0.15", "15 -0.15", "16 0.1", "2 1.5", "28 0.42", "29 0.15", "3 -0.08", "30 0.15", "4 -0.65", "5 -0.65", "6 -0.91", "7 0.36" } }, { 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 { 42, 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 { "6", "1 1 hydrophobe", "1 4 acceptor", "1 5 acceptor", "1 6 donor", "5 3 13 14 15 16 rings", "6 7 8 9 10 11 12 rings" } } }, count { heavy-atom 16, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }