PC-Compounds ::= { { id { id cid 6885082 }, 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, 34, 35, 36, 37 }, element { o, o, o, 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, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 5, 6, 7, 7, 7, 8, 8, 9, 9, 10, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 16, 16, 16, 17, 18, 19, 20, 22, 22, 22 }, aid2 { 8, 9, 10, 22, 21, 36, 21, 6, 37, 20, 8, 11, 12, 23, 24, 10, 13, 15, 17, 25, 18, 26, 19, 27, 15, 19, 20, 28, 17, 18, 21, 29, 30, 31, 32, 33, 34, 35 }, order { single, single, single, single, single, single, double, single, single, double, single, double, single, single, single, double, single, single, single, single, double, single, double, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single } }, stereo { planar { left 6, ltop -1, lbottom 5, right 20, rtop 14, rbottom 32, parity same, type planar } }, 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, 34, 35, 36, 37 }, conformers { { x { { 2266, 10, -4 }, { 11535, 10, -4 }, { -62026, 10, -4 }, { -68765, 10, -4 }, { 77565, 10, -4 }, { 65027, 10, -4 }, { -19211, 10, -4 }, { -496, 10, -3 }, { 15459, 10, -4 }, { 20035, 10, -4 }, { -2847, 10, -3 }, { -23279, 10, -4 }, { 24183, 10, -4 }, { 42288, 10, -4 }, { 33489, 10, -4 }, { -45865, 10, -4 }, { -41797, 10, -4 }, { -36606, 10, -4 }, { 37635, 10, -4 }, { 5632, 10, -3 }, { -5976, 10, -3 }, { 4937, 10, -4 }, { -4265, 10, -4 }, { -689, 10, -4 }, { -25419, 10, -4 }, { -16214, 10, -4 }, { 20705, 10, -4 }, { 37038, 10, -4 }, { -48853, 10, -4 }, { -39347, 10, -4 }, { 44264, 10, -4 }, { 59479, 10, -4 }, { -5156, 10, -4 }, { 4296, 10, -4 }, { 10406, 10, -4 }, { -71422, 10, -4 }, { 83069, 10, -4 } }, y { { 7863, 10, -4 }, { -18075, 10, -4 }, { -15376, 10, -4 }, { 2724, 10, -4 }, { -1294, 10, -4 }, { 4735, 10, -4 }, { 8749, 10, -4 }, { 13052, 10, -4 }, { 482, 10, -3 }, { -8183, 10, -4 }, { 16686, 10, -4 }, { -3218, 10, -4 }, { 14884, 10, -4 }, { -1108, 10, -4 }, { -11156, 10, -4 }, { 695, 10, -4 }, { 1266, 10, -3 }, { -7245, 10, -4 }, { 11912, 10, -4 }, { -4201, 10, -4 }, { -3503, 10, -4 }, { -25421, 10, -4 }, { 23999, 10, -4 }, { 9631, 10, -4 }, { 26019, 10, -4 }, { -9438, 10, -4 }, { 25082, 10, -4 }, { -2133, 10, -3 }, { 18984, 10, -4 }, { -16617, 10, -4 }, { 19942, 10, -4 }, { -14675, 10, -4 }, { -27869, 10, -4 }, { -19766, 10, -4 }, { -34725, 10, -4 }, { -1812, 10, -3 }, { 6226, 10, -4 } }, z { { -6977, 10, -4 }, { -10663, 10, -4 }, { 6825, 10, -4 }, { -516, 10, -3 }, { 6754, 10, -4 }, { 5454, 10, -4 }, { 3201, 10, -4 }, { 412, 10, -3 }, { -4876, 10, -4 }, { -6735, 10, -4 }, { -357, 10, -3 }, { 9103, 10, -4 }, { -867, 10, -4 }, { -535, 10, -4 }, { -4557, 10, -4 }, { 1464, 10, -4 }, { -4437, 10, -4 }, { 8235, 10, -4 }, { 131, 10, -3 }, { 1719, 10, -4 }, { 563, 10, -4 }, { -369, 10, -4 }, { 4036, 10, -4 }, { 1365, 10, -3 }, { -8229, 10, -4 }, { 14512, 10, -4 }, { 525, 10, -4 }, { -6026, 10, -4 }, { -976, 10, -3 }, { 12996, 10, -4 }, { 4419, 10, -4 }, { 115, 10, -4 }, { -3782, 10, -4 }, { 8981, 10, -4 }, { 1419, 10, -4 }, { 6155, 10, -4 }, { 9519, 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 "00690EDA00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 789869, 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 { 45735, 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 { "10 15 18411128174548307176", "10447042 23 18412539890831257287", "106641 1 15985100847304109813", "10835480 77 18340200770541235901", "11315181 36 18259989283981065329", "11646440 116 17632578262526610696", "11719270 70 18411697665140957198", "11796584 16 16660369190325540922", "12236239 1 16702306723829313457", "12516196 113 18202284701435649961", "12596602 18 16558755594251696131", "12838862 33 18341033165209293207", "13288520 33 18260267456470615293", "13402501 40 18410013247438535747", "14251764 18 18186522116215293280", "14849402 71 16845001442363099288", "14933364 13 10519985975980561880", "15048467 5 12103846761264547224", "15183329 4 10737278052351867861", "15196674 1 18339083674884326463", "17834072 8 11241970377986054460", "19433438 38 18333732386499812829", "19489759 90 17603586322655794497", "200 152 18131633361864308681", "20645477 70 18271248227082600015", "20735858 18 18201717354041898122", "21267235 1 18341058457765342668", "21304304 249 18333732416559633738", "21315763 129 18334012791682033341", "21623969 137 18273218598905725814", "22079108 93 17917422143017603152", "22224240 67 18131345324151157010", "23402539 116 17894909620742754021", "23557571 272 17749388131472545053", "23559900 14 18188771785630838857", "26918003 58 18409732867467696905", "2871803 45 18409454652671753263", "29717793 49 14923946726298040782", "3004659 81 17821728355390293536", "33824 294 18411703162182001550", "347723 3 12035448337555030884", "351380 180 18334860519272639123", "3545911 37 18131633383259835638", "4325135 7 18131347514563236351", "4463277 17 9079112259190313750", "465052 167 18333733516155189898", "474229 33 18341895194941521550", "5104073 3 18199192784554145378", "5283173 99 18188485771100543525", "5486654 2 18272938241042453300", "59682541 35 18131064982602714282", "59755656 215 18409169887338975198", "9709674 26 18337402543444316279" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 41842, 10, -2 }, { 1682, 10, -2 }, { 181, 10, -2 }, { 85, 10, -2 }, { 282, 10, -2 }, { 6, 10, -1 }, { 0, 10, 0 }, { 112, 10, -2 }, { -262, 10, -2 }, { -29, 10, -2 }, { 15, 10, -2 }, { -7, 10, -2 }, { 9, 10, -2 }, { 81, 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 { 892596, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2337, 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, 37, 11, 20, 24, 38, 18, 32, 16, 28, 25, 27, 41, 4, 35, 30, 17, 22, 39, 19, 46, 12, 10, 47, 3, 49, 13, 23, 40, 36, 45, 14, 29, 34, 48, 9, 7, 8, 43, 42, 5, 26, 44, 31, 21, 2, 33, 6, 15 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "32", "1 -0.36", "10 0.08", "11 -0.15", "12 -0.15", "13 -0.15", "14 0.09", "15 -0.15", "16 0.09", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.36", "20 0.3", "21 0.63", "22 0.28", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.65", "30 0.15", "31 0.15", "32 0.06", "36 0.5", "37 0.4", "4 -0.57", "5 -0.34", "6 -0.51", "7 -0.14", "8 0.42", "9 0.08" } }, { 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 { "9", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 anion", "1 6 acceptor", "3 3 4 21 anion", "6 7 11 12 16 17 18 rings", "6 9 10 13 14 15 19 rings" } } }, count { heavy-atom 22, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }