PC-Compounds ::= { { id { id cid 22610618 }, 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 }, element { o, o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 5, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 12, 12, 13, 13, 14, 14, 15, 15, 16 }, aid2 { 7, 11, 11, 17, 33, 17, 6, 8, 9, 18, 7, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 11, 12, 13, 14, 17, 15, 29, 16, 30, 16, 31, 32 }, order { single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, double, 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, 30, 31, 32, 33 }, conformers { { x { { 7574, 10, -4 }, { -3853, 10, -4 }, { 263, 10, -4 }, { -215, 10, -4 }, { 33307, 10, -4 }, { 30895, 10, -4 }, { 19697, 10, -4 }, { 37083, 10, -4 }, { 44181, 10, -4 }, { -1542, 10, -3 }, { -3481, 10, -4 }, { -15944, 10, -4 }, { -26252, 10, -4 }, { -27299, 10, -4 }, { -37606, 10, -4 }, { -38131, 10, -4 }, { -4797, 10, -4 }, { 24071, 10, -4 }, { 40128, 10, -4 }, { 2834, 10, -3 }, { 18593, 10, -4 }, { 21862, 10, -4 }, { 39848, 10, -4 }, { 28726, 10, -4 }, { 45599, 10, -4 }, { 41519, 10, -4 }, { 4549, 10, -3 }, { 53805, 10, -4 }, { -25964, 10, -4 }, { -27876, 10, -4 }, { -4604, 10, -3 }, { -46976, 10, -4 }, { 7788, 10, -4 } }, y { { -10159, 10, -4 }, { -22954, 10, -4 }, { 24034, 10, -4 }, { 13296, 10, -4 }, { 3931, 10, -4 }, { -11077, 10, -4 }, { -1687, 10, -3 }, { 6417, 10, -4 }, { 9549, 10, -4 }, { -6467, 10, -4 }, { -14201, 10, -4 }, { 7402, 10, -4 }, { -13341, 10, -4 }, { 14397, 10, -4 }, { -6345, 10, -4 }, { 7523, 10, -4 }, { 14865, 10, -4 }, { 9434, 10, -4 }, { -1669, 10, -3 }, { -12548, 10, -4 }, { -27517, 10, -4 }, { -16, 10, -1 }, { 16909, 10, -4 }, { 4376, 10, -4 }, { 242, 10, -4 }, { 8035, 10, -4 }, { 20302, 10, -4 }, { 4638, 10, -4 }, { -24145, 10, -4 }, { 25201, 10, -4 }, { -11697, 10, -4 }, { 12968, 10, -4 }, { 28979, 10, -4 } }, z { { -2292, 10, -4 }, { 13059, 10, -4 }, { -1303, 10, -4 }, { 18726, 10, -4 }, { -5362, 10, -4 }, { -7651, 10, -4 }, { 91, 10, -3 }, { 926, 10, -3 }, { -14531, 10, -4 }, { 295, 10, -4 }, { 455, 10, -3 }, { 1688, 10, -4 }, { -5182, 10, -4 }, { -2398, 10, -4 }, { -9269, 10, -4 }, { -7876, 10, -4 }, { 7378, 10, -4 }, { -7517, 10, -4 }, { -5768, 10, -4 }, { -18223, 10, -4 }, { -1478, 10, -4 }, { 11604, 10, -4 }, { 10791, 10, -4 }, { 16017, 10, -4 }, { 12309, 10, -4 }, { -25045, 10, -4 }, { -12923, 10, -4 }, { -12735, 10, -4 }, { -6332, 10, -4 }, { -1343, 10, -4 }, { -13536, 10, -4 }, { -1105, 10, -3 }, { 259, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "015902BA00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 451598, 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 { 30504, 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 { "10498660 4 18409176527975470012", "11132069 177 18412819175174050128", "13583140 156 15936697063582953048", "14250199 8 18195255407856700598", "14251745 187 18341319093566150945", "14790565 3 17984143648265768889", "16945 1 18338234972198403211", "17959699 21 18190175694369821957", "1813 80 13542459869500686394", "18186145 218 18188772738627872894", "192875 21 18262512598963334666", "19765921 60 18187078421506362739", "20645476 183 17749389320940822994", "20715895 44 17752466682114878445", "23382010 3 18261385667853131183", "23402539 116 18342163471716022174", "23557571 272 18059866081545184574", "23559900 14 18270110194157383562", "2748010 2 17618498130926498899", "3323516 105 18202275944107804289", "353137 74 18265894657595717609", "4028521 119 18410297999501693278", "474 4 18040437659405540390", "5262128 65 17702402683965785700", "526903 126 18410858750231496160", "537710 114 18413106147651013853", "6992083 37 16827559510710929547", "84936 31 15265624456795966490", "9981440 41 18261673774723727122" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 32637, 10, -2 }, { 732, 10, -2 }, { 22, 10, -1 }, { 124, 10, -2 }, { 368, 10, -2 }, { 5, 10, -2 }, { -19, 10, -2 }, { -115, 10, -2 }, { 333, 10, -2 }, { -16, 10, -2 }, { -4, 10, -1 }, { 52, 10, -2 }, { -17, 10, -2 }, { -17, 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 { 669744, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1886, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 12, 21, 63, 56, 15, 46, 40, 59, 22, 16, 26, 7, 8, 28, 19, 27, 43, 14, 35, 51, 3, 53, 50, 39, 58, 6, 11, 52, 41, 67, 47, 45, 36, 33, 24, 31, 2, 69, 5, 29, 4, 68, 66, 32, 38, 65, 55, 17, 20, 18, 54, 13, 10, 44, 34, 62, 30, 23, 37, 9, 60, 25, 57, 48, 42, 49, 61, 64 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "18", "1 -0.43", "10 0.09", "11 0.63", "12 0.09", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 0.63", "2 -0.57", "29 0.15", "3 -0.65", "30 0.15", "31 0.15", "32 0.15", "33 0.5", "4 -0.57", "7 0.28" } }, { 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 { 6, 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 { "6", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "3 3 4 17 anion", "3 5 8 9 hydrophobe", "6 10 12 13 14 15 16 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 } } }