PC-Compounds ::= { { id { id cid 25559791 }, 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 }, element { o, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 4, 4, 4, 4, 5, 5, 6, 6, 7, 8, 8, 9, 9, 10, 11, 11, 12, 13, 14, 14, 15, 15, 16, 16, 17 }, aid2 { 10, 5, 7, 10, 13, 16, 5, 6, 18, 19, 20, 21, 7, 8, 9, 11, 22, 12, 23, 13, 12, 24, 25, 14, 15, 26, 17, 27, 17, 28, 29 }, order { double, single, single, single, single, double, single, single, single, single, single, single, single, double, double, single, single, single, single, single, double, single, single, double, single, single, double, single, single, single, 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 }, conformers { { x { { 4867, 10, -4 }, { -3584, 10, -4 }, { 23886, 10, -4 }, { -15285, 10, -4 }, { -1566, 10, -4 }, { -24504, 10, -4 }, { -17462, 10, -4 }, { -38367, 10, -4 }, { -24194, 10, -4 }, { 6356, 10, -4 }, { -45218, 10, -4 }, { -38177, 10, -4 }, { 20258, 10, -4 }, { 2873, 10, -3 }, { 41762, 10, -4 }, { 3663, 10, -3 }, { 45867, 10, -4 }, { -17261, 10, -4 }, { -16038, 10, -4 }, { 2686, 10, -4 }, { 5483, 10, -4 }, { -43803, 10, -4 }, { -19072, 10, -4 }, { -56081, 10, -4 }, { -4366, 10, -3 }, { 25418, 10, -4 }, { 48706, 10, -4 }, { 39331, 10, -4 }, { 55978, 10, -4 } }, y { { -21034, 10, -4 }, { 746, 10, -4 }, { 4648, 10, -4 }, { 21679, 10, -4 }, { 15344, 10, -4 }, { 1012, 10, -3 }, { -1774, 10, -4 }, { 10327, 10, -4 }, { -13769, 10, -4 }, { -8899, 10, -4 }, { -1681, 10, -4 }, { -1364, 10, -3 }, { -4124, 10, -4 }, { -86, 10, -2 }, { -3758, 10, -4 }, { 9135, 10, -4 }, { 5282, 10, -4 }, { 2987, 10, -3 }, { 25338, 10, -4 }, { 19151, 10, -4 }, { 17423, 10, -4 }, { 19572, 10, -4 }, { -23175, 10, -4 }, { -1789, 10, -4 }, { -22918, 10, -4 }, { -15635, 10, -4 }, { -7017, 10, -4 }, { 16165, 10, -4 }, { 919, 10, -3 } }, z { { -2275, 10, -4 }, { -139, 10, -4 }, { -10099, 10, -4 }, { 3821, 10, -4 }, { 1269, 10, -4 }, { 1694, 10, -4 }, { -284, 10, -4 }, { 1941, 10, -4 }, { -2077, 10, -4 }, { -1105, 10, -4 }, { 102, 10, -4 }, { -1885, 10, -4 }, { -474, 10, -4 }, { 9536, 10, -4 }, { 9676, 10, -4 }, { -9641, 10, -4 }, { -59, 10, -4 }, { -3155, 10, -4 }, { 14111, 10, -4 }, { -8086, 10, -4 }, { 9389, 10, -4 }, { 3571, 10, -4 }, { -3677, 10, -4 }, { 243, 10, -4 }, { -3294, 10, -4 }, { 171, 10, -2 }, { 17361, 10, -4 }, { -17451, 10, -4 }, { -142, 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 "018602EF00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 580537, 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 { 25459, 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 { "10062212 137 18408320016774952847", "10498660 4 18341615888728356820", "11132069 177 18413389817387492345", "12107183 9 17541650622188546752", "12236239 1 18186237338450728616", "12251169 10 18186518778772379810", "12403814 3 17894911806991832029", "13140716 1 18269839886116150793", "13214271 11 18272646848986223751", "14004511 7 11169911680283884997", "15196674 1 18411138017441905803", "15536298 74 18271248205523666158", "16945 1 18342460305442866697", "17492 89 18262515879728447499", "17862501 102 18261385625124796698", "18186145 218 17312822667054813674", "18522853 276 18410572894251064896", "19050596 39 18334574629164370402", "200 152 18113333124126691507", "20510252 161 18201722816639165649", "20645477 70 15430027730791383226", "20715895 44 17755005411930666445", "21267235 1 18409457993839973763", "2297311 6 18130519582006957484", "23048698 100 17531247257888501024", "23175994 123 14273458059077143991", "23402539 116 18343014519321934558", "23463225 33 18334574612010939690", "23557571 272 17988935443838890796", "23559900 14 18199469853206042574", "26918003 58 17385723603553737881", "2748010 2 18125432270891775817", "296302 2 17240486926592116326", "34934 24 18339919317159979131", "4340502 62 16878517730926938761", "4409770 3 16024219993473223406", "474 4 17387420249523942908", "5104073 3 18338798914178468515", "5374978 207 18410289216151239024", "537710 114 18409732875973293781", "573450 72 18335130973442311777", "69090 78 13551194415578109305", "7097593 13 17756131307246772426", "7364860 26 18056480539267439814", "9709674 26 18410299077190948163" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 33402, 10, -2 }, { 9, 10, 0 }, { 179, 10, -2 }, { 84, 10, -2 }, { 21, 10, -1 }, { 15, 10, -2 }, { 0, 10, 0 }, { -1, 10, -2 }, { 33, 10, -2 }, { -96, 10, -2 }, { 4, 10, -2 }, { 67, 10, -2 }, { 3, 10, -2 }, { -74, 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 { 736331, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1795, 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 { 1, 7, 13, 9, 11, 3, 12, 10, 4, 6, 14, 8, 5, 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 { "25", "1 -0.57", "10 0.54", "11 -0.15", "12 -0.15", "13 0.4", "14 -0.15", "15 -0.15", "16 0.16", "17 -0.15", "2 -0.48", "22 0.15", "23 0.15", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.62", "4 0.14", "5 0.3", "6 -0.14", "7 0.12", "8 -0.15", "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 { 26, 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 { "5", "1 1 acceptor", "1 3 acceptor", "5 2 4 5 6 7 rings", "6 3 13 14 15 16 17 rings", "6 6 7 8 9 11 12 rings" } } }, count { heavy-atom 17, 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 } } }