PC-Compounds ::= { { id { id cid 22712668 }, 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 { o, o, 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, h }, charge { { aid 1, value -1 } } }, bonds { aid1 { 1, 2, 3, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10 }, aid2 { 11, 11, 4, 6, 7, 8, 5, 12, 13, 9, 10, 14, 11, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28 }, order { single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, 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 }, conformers { { x { { 27941, 10, -4 }, { 28955, 10, -4 }, { 563, 10, -4 }, { -14018, 10, -4 }, { -22608, 10, -4 }, { 7781, 10, -4 }, { 8308, 10, -4 }, { 873, 10, -4 }, { -24376, 10, -4 }, { -36503, 10, -4 }, { 23085, 10, -4 }, { -13504, 10, -4 }, { -19317, 10, -4 }, { -17962, 10, -4 }, { 4374, 10, -4 }, { 5078, 10, -4 }, { 9352, 10, -4 }, { 2997, 10, -4 }, { 18345, 10, -4 }, { -1374, 10, -4 }, { -6272, 10, -4 }, { 10698, 10, -4 }, { -26914, 10, -4 }, { -15441, 10, -4 }, { -32455, 10, -4 }, { -41871, 10, -4 }, { -42572, 10, -4 }, { -35689, 10, -4 } }, y { { -362, 10, -3 }, { 14447, 10, -4 }, { -5915, 10, -4 }, { -269, 10, -3 }, { 6038, 10, -4 }, { 6314, 10, -4 }, { -10808, 10, -4 }, { -17312, 10, -4 }, { -412, 10, -4 }, { 8249, 10, -4 }, { 571, 10, -3 }, { 2654, 10, -4 }, { -12071, 10, -4 }, { 15883, 10, -4 }, { 827, 10, -3 }, { 15238, 10, -4 }, { -2774, 10, -4 }, { -19085, 10, -4 }, { -14463, 10, -4 }, { -14038, 10, -4 }, { -25195, 10, -4 }, { -22143, 10, -4 }, { -11032, 10, -4 }, { 737, 10, -4 }, { 4498, 10, -4 }, { -1221, 10, -4 }, { 14802, 10, -4 }, { 12987, 10, -4 } }, z { { 9683, 10, -4 }, { -4289, 10, -4 }, { -3781, 10, -4 }, { -8268, 10, -4 }, { 1185, 10, -4 }, { 2392, 10, -4 }, { -16229, 10, -4 }, { 6572, 10, -4 }, { 14972, 10, -4 }, { -493, 10, -3 }, { 2692, 10, -4 }, { -17863, 10, -4 }, { -10417, 10, -4 }, { 2445, 10, -4 }, { 12624, 10, -4 }, { -3426, 10, -4 }, { -23612, 10, -4 }, { -2108, 10, -3 }, { -13825, 10, -4 }, { 16738, 10, -4 }, { 3932, 10, -4 }, { 7018, 10, -4 }, { 14191, 10, -4 }, { 21132, 10, -4 }, { 20524, 10, -4 }, { -6157, 10, -4 }, { 1409, 10, -4 }, { -1477, 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 "015A915C00000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 288789, 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 { 31318, 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 { "10219947 1 17822287972596435581", "12138202 97 18271812379447769495", "12491281 212 17203061719756962723", "12716758 59 14836408046599607791", "12897270 3 16559027203524860869", "14325111 11 18333728043860511017", "14390081 3 16558749005470988673", "15775835 57 18343012324256269649", "16945 1 17561367296272670401", "170605 34 18343863299306563495", "18175812 5 17095239211427439826", "18186145 218 15554452906964284640", "20653085 51 16558201512994109008", "21028194 46 18202279233984096753", "21040471 1 17632292423604501542", "21293036 1 12895061942534621373", "230 275 18272375230511070793", "23235685 24 18201722876747621408", "23402539 116 15697415789711525529", "23552423 10 16629130832483143927", "3248919 1 17917715677803570883", "5084963 1 18269821150888524061", "59915604 170 13398339239727633506", "8030462 33 16128373723468274261" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 21464, 10, -2 }, { 485, 10, -2 }, { 137, 10, -2 }, { 129, 10, -2 }, { 134, 10, -2 }, { 37, 10, -2 }, { 26, 10, -2 }, { -222, 10, -2 }, { -33, 10, -2 }, { -53, 10, -2 }, { -16, 10, -2 }, { 18, 10, -2 }, { 22, 10, -2 }, { -12, 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 { 401898, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1355, 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 "2010.05.05" }, value ivec { 2, 3, 14, 6, 10, 1, 9, 12, 11, 5, 8, 7, 4, 13 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "4", "1 -0.9", "11 0.91", "2 -0.9", "6 -0.11" } }, { 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 { 4, 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 1 acceptor", "1 2 acceptor", "3 1 2 11 anion", "3 3 7 8 hydrophobe", "3 5 9 10 hydrophobe", "4 3 4 5 6 hydrophobe" } } }, count { heavy-atom 11, 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 } } }