PC-Compounds ::= { { id { id cid 3769533 }, 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 { s, s, f, o, n, n, n, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 9, 12, 12, 12, 13, 13, 14, 15, 15, 16, 16, 17, 17, 18 }, aid2 { 9, 10, 10, 14, 11, 8, 10, 12, 11, 13, 22, 8, 23, 24, 9, 11, 19, 20, 21, 14, 15, 16, 17, 25, 18, 26, 18, 27, 28 }, order { single, single, double, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, double, 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 }, conformers { { x { { -17644, 10, -4 }, { -45849, 10, -4 }, { 24935, 10, -4 }, { 1078, 10, -4 }, { -3708, 10, -3 }, { 8511, 10, -4 }, { -2568, 10, -3 }, { -2561, 10, -3 }, { -14641, 10, -4 }, { -34918, 10, -4 }, { -981, 10, -4 }, { -50083, 10, -4 }, { 22614, 10, -4 }, { 30444, 10, -4 }, { 28252, 10, -4 }, { 44332, 10, -4 }, { 4214, 10, -3 }, { 5018, 10, -3 }, { -49619, 10, -4 }, { -52439, 10, -4 }, { -58082, 10, -4 }, { 5115, 10, -4 }, { -3435, 10, -3 }, { -17055, 10, -4 }, { 22711, 10, -4 }, { 50591, 10, -4 }, { 46707, 10, -4 }, { 60993, 10, -4 } }, y { { -13672, 10, -4 }, { -24196, 10, -4 }, { -23709, 10, -4 }, { 19731, 10, -4 }, { 1561, 10, -4 }, { -1996, 10, -4 }, { 22904, 10, -4 }, { 9693, 10, -4 }, { 2823, 10, -4 }, { -11693, 10, -4 }, { 7867, 10, -4 }, { 7167, 10, -4 }, { -702, 10, -4 }, { -11779, 10, -4 }, { 11642, 10, -4 }, { -10474, 10, -4 }, { 12945, 10, -4 }, { 1888, 10, -4 }, { 10812, 10, -4 }, { 15429, 10, -4 }, { -226, 10, -4 }, { -11357, 10, -4 }, { 27387, 10, -4 }, { 28202, 10, -4 }, { 2064, 10, -3 }, { -19085, 10, -4 }, { 22566, 10, -4 }, { 2903, 10, -4 } }, z { { 5566, 10, -4 }, { 3803, 10, -4 }, { -5475, 10, -4 }, { 5188, 10, -4 }, { -1755, 10, -4 }, { -36, 10, -4 }, { -5654, 10, -4 }, { -207, 10, -3 }, { 1594, 10, -4 }, { 2202, 10, -4 }, { 2474, 10, -4 }, { -5415, 10, -4 }, { -55, 10, -4 }, { -2818, 10, -4 }, { 2692, 10, -4 }, { -2833, 10, -4 }, { 2678, 10, -4 }, { -85, 10, -4 }, { -15725, 10, -4 }, { 1366, 10, -4 }, { -4738, 10, -4 }, { -2166, 10, -4 }, { -8293, 10, -4 }, { -5682, 10, -4 }, { 4918, 10, -4 }, { -4986, 10, -4 }, { 4816, 10, -4 }, { -97, 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 "003984BD00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 542929, 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 { 3552, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10608611 8 18410290290051500144", "10616163 171 18412265038377917511", "11471102 20 18342737416880400168", "11615757 297 17418378004019647640", "13167823 11 18335135388885294522", "13296908 3 18412263930386618200", "14252887 29 17346609573113387982", "14386348 63 18412546513465047051", "14790565 3 17906454321373703385", "15196674 1 18410575106175137530", "15352361 1 18338236084811412027", "15375358 24 18409729564717006474", "15961568 22 17604150453963392684", "17492 89 18338517443724350618", "17834074 16 18411418418676805446", "18186145 218 18040992912693073604", "19141452 34 18413112779782060923", "200 152 17775281664497167361", "20261772 1 17917149515146443590", "20279233 1 18409735049521943354", "20281475 54 18339651130480019889", "20374829 77 18335416872303993355", "20645477 56 18260547780090226581", "20645477 70 17988361469020808702", "20871999 31 18334011696549177549", "21079973 296 18334859449915472730", "21267235 1 18340778104218428646", "221490 88 18337957895204867720", "22485316 2 18411699889437793531", "23402539 116 18114174263623139487", "23557571 272 18186518821674690653", "23559900 14 18410852161931174536", "239999 70 18201444683927765510", "26918003 58 18412540998858797496", "2871803 45 18408884048923326986", "3004659 81 18260829272325719722", "3268164 11 17022893549954474535", "33824 294 18413107264970420690", "3545911 37 18409167696905387741", "4214541 1 18410012108987579953", "4921388 177 16660935473210662947", "5104073 3 18342737386667865522", "5283173 99 18262511499098811877", "573450 72 17968082097800764576", "69090 78 18412541007269578807", "77779 3 18410576180085578148", "9709674 26 18269841917219333542" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 35004, 10, -2 }, { 1117, 10, -2 }, { 227, 10, -2 }, { 72, 10, -2 }, { 117, 10, -2 }, { 37, 10, -2 }, { -2, 10, -2 }, { 225, 10, -2 }, { 72, 10, -2 }, { -136, 10, -2 }, { 7, 10, -2 }, { -1, 10, -1 }, { 2, 10, -2 }, { 111, 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 { 725114, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2036, 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, 11, 12, 17, 6, 9, 10, 13, 16, 5, 18, 14, 2, 8, 4, 15, 7, 3 } } } } }, 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 -0.24", "10 0.58", "11 0.62", "12 0.3", "13 0.12", "14 0.19", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "2 -0.38", "22 0.37", "23 0.4", "24 0.4", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "3 -0.19", "4 -0.57", "5 -0.47", "6 -0.55", "7 -0.9", "8 0.21", "9 0.12" } }, { 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 { 3, 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 { "7", "1 2 acceptor", "1 4 acceptor", "1 6 donor", "1 7 cation", "1 7 donor", "5 1 5 8 9 10 rings", "6 13 14 15 16 17 18 rings" } } }, count { heavy-atom 18, 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 5 } } }