PC-Compound ::= { id { id cid 3598956 }, 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 }, element { br, o, o, n, c, c, 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, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 9, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 17, 17, 17, 18, 19, 20, 20, 20 }, aid2 { 16, 9, 10, 5, 6, 9, 8, 21, 22, 7, 11, 10, 12, 13, 14, 10, 15, 23, 16, 24, 18, 25, 19, 26, 16, 27, 18, 19, 20, 28, 29, 30, 31, 32 }, order { single, double, double, single, single, single, single, single, single, double, single, single, single, double, single, single, double, single, double, single, single, single, double, single, single, single, double, 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, 29, 30, 31, 32 }, conformers { { x { { -50015, 10, -4 }, { 241, 10, -4 }, { -24486, 10, -4 }, { -2971, 10, -4 }, { 8665, 10, -4 }, { -13054, 10, -4 }, { -22901, 10, -4 }, { 20161, 10, -4 }, { -5697, 10, -4 }, { -18884, 10, -4 }, { -14067, 10, -4 }, { -33999, 10, -4 }, { 21617, 10, -4 }, { 29228, 10, -4 }, { -25236, 10, -4 }, { -35099, 10, -4 }, { 4144, 10, -3 }, { 32296, 10, -4 }, { 39906, 10, -4 }, { 52854, 10, -4 }, { 11631, 10, -4 }, { 6152, 10, -4 }, { -6779, 10, -4 }, { -41472, 10, -4 }, { 14754, 10, -4 }, { 28141, 10, -4 }, { -26209, 10, -4 }, { 33399, 10, -4 }, { 46952, 10, -4 }, { 49954, 10, -4 }, { 56024, 10, -4 }, { 61554, 10, -4 } }, y { { 25921, 10, -4 }, { -31321, 10, -4 }, { -26795, 10, -4 }, { -8766, 10, -4 }, { -6305, 10, -4 }, { 71, 10, -3 }, { -4735, 10, -4 }, { -981, 10, -4 }, { -20763, 10, -4 }, { -18482, 10, -4 }, { 13766, 10, -4 }, { 2319, 10, -4 }, { 1274, 10, -3 }, { -9828, 10, -4 }, { 21174, 10, -4 }, { 15505, 10, -4 }, { 8875, 10, -4 }, { 17686, 10, -4 }, { -4882, 10, -4 }, { 14162, 10, -4 }, { -15792, 10, -4 }, { 416, 10, -4 }, { 18294, 10, -4 }, { -2234, 10, -4 }, { 19786, 10, -4 }, { -20563, 10, -4 }, { 31444, 10, -4 }, { 28426, 10, -4 }, { -11849, 10, -4 }, { 15091, 10, -4 }, { 23991, 10, -4 }, { 7543, 10, -4 } }, z { { -7655, 10, -4 }, { 126, 10, -3 }, { -12339, 10, -4 }, { 8026, 10, -4 }, { 16195, 10, -4 }, { 5458, 10, -4 }, { -2761, 10, -4 }, { 8137, 10, -4 }, { 1676, 10, -4 }, { -5615, 10, -4 }, { 99, 10, -2 }, { -6899, 10, -4 }, { 6472, 10, -4 }, { 242, 10, -3 }, { 5856, 10, -4 }, { -2456, 10, -4 }, { -6789, 10, -4 }, { -1017, 10, -4 }, { -507, 10, -3 }, { -14799, 10, -4 }, { 20857, 10, -4 }, { 24483, 10, -4 }, { 16494, 10, -4 }, { -133, 10, -2 }, { 11029, 10, -4 }, { 368, 10, -3 }, { 9312, 10, -4 }, { -2263, 10, -4 }, { -9533, 10, -4 }, { -25311, 10, -4 }, { -11149, 10, -4 }, { -1413, 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 "0036EA6C00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 540612, 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 { 30539, 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 18410008823364297121", "11640471 11 17967524705561280688", "11796584 16 13470104269542287917", "12173636 292 18339069484264862447", "12363563 72 15267345106805235640", "12788726 201 17970624323192937435", "14790565 3 18270967839134308521", "15342168 16 17458070360565338380", "15475509 35 11309477158412718685", "15534591 1 18260550038857701171", "16752209 62 18269822246369331507", "17134986 127 18337947875024924113", "18186145 218 17989486346308521576", "19591789 44 18342449392336948211", "19868273 293 18342454846196431810", "20361792 2 14476690749131397258", "20645476 183 18335697239263713075", "20871999 31 18342173427059609711", "21065199 12 11025785518804295908", "21069387 34 13901902319369245512", "21524375 3 18263923241842181945", "21713013 43 17631459045356778190", "21756936 100 17676496089781994328", "22393880 68 18272377516319889476", "22620623 9 17702932764582197519", "23227448 37 18260551134385643477", "23366157 5 17903073331375781067", "23402655 69 18408325488758772140", "23557571 272 18199476634785037278", "23559900 14 17989200439795979986", "2637199 183 18336551503752689792", "2748010 2 16610239461486137123", "2838139 119 17097753687774294781", "3060560 45 18194677073082076205", "3472631 163 18335143085197859053", "394222 165 18044930169944201027", "4028521 119 18409730668465715588", "474 4 18190178988535657345", "57724786 102 16660371398508618388", "633830 44 17676489441204002194", "7832392 63 18407755950030093536", "9709674 26 18055351594365505536", "9981440 41 17901941165375171072" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 40081, 10, -2 }, { 931, 10, -2 }, { 301, 10, -2 }, { 12, 10, -1 }, { 316, 10, -2 }, { 127, 10, -2 }, { -4, 10, -2 }, { -774, 10, -2 }, { 427, 10, -2 }, { -197, 10, -2 }, { 65, 10, -2 }, { 33, 10, -2 }, { -7, 10, -2 }, { -86, 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 { 868581, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2264, 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 { 1, 5, 4, 6, 3, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value slist { "27", "1 -0.11", "10 0.48", "11 -0.15", "12 -0.15", "13 -0.15", "14 -0.15", "15 -0.15", "16 0.11", "17 -0.14", "18 -0.15", "19 -0.15", "2 -0.57", "20 0.14", "23 0.15", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.57", "4 -0.48", "5 0.44", "6 0.12", "7 0.09", "8 -0.14", "9 0.63" } }, { 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 { 22, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.05.21" }, value slist { "6", "1 1 hydrophobe", "1 2 acceptor", "1 3 acceptor", "5 4 6 7 9 10 rings", "6 6 7 11 12 15 16 rings", "6 8 13 14 17 18 19 rings" } } }, count { heavy-atom 20, 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 } }