PC-Compounds ::= { { id { id cid 43518554 }, 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 }, element { cl, o, n, n, n, n, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 3, 4, 5, 6, 6, 6, 7, 7, 8, 9, 10, 11, 11, 12, 12, 13, 14, 14, 15, 15, 16, 16, 17, 17 }, aid2 { 18, 4, 5, 7, 12, 19, 8, 9, 10, 26, 27, 8, 11, 9, 10, 13, 13, 20, 14, 15, 21, 16, 22, 17, 23, 18, 24, 18, 25 }, order { single, single, single, single, single, single, double, double, single, single, single, single, double, single, single, double, single, single, double, single, single, single, single, double, single, double, 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 }, conformers { { x { { 61698, 10, -4 }, { -35519, 10, -4 }, { 5268, 10, -4 }, { -21928, 10, -4 }, { -41393, 10, -4 }, { -4365, 10, -3 }, { -6842, 10, -4 }, { -19146, 10, -4 }, { -31518, 10, -4 }, { -3199, 10, -3 }, { -7538, 10, -4 }, { 18739, 10, -4 }, { -19587, 10, -4 }, { 28934, 10, -4 }, { 21829, 10, -4 }, { 42219, 10, -4 }, { 35114, 10, -4 }, { 45309, 10, -4 }, { 41, 10, -2 }, { 1431, 10, -4 }, { -19078, 10, -4 }, { 2664, 10, -3 }, { 14105, 10, -4 }, { 5006, 10, -3 }, { 3738, 10, -3 }, { -4412, 10, -3 }, { -52339, 10, -4 } }, y { { 6915, 10, -4 }, { -20899, 10, -4 }, { -8538, 10, -4 }, { -20417, 10, -4 }, { -8399, 10, -4 }, { 21682, 10, -4 }, { -157, 10, -3 }, { -7579, 10, -4 }, { 61, 10, -4 }, { 13958, 10, -4 }, { 1232, 10, -3 }, { -4854, 10, -4 }, { 1976, 10, -3 }, { -10905, 10, -4 }, { 4834, 10, -4 }, { -7266, 10, -4 }, { 8473, 10, -4 }, { 2423, 10, -4 }, { -18627, 10, -4 }, { 17857, 10, -4 }, { 30489, 10, -4 }, { -18462, 10, -4 }, { 9559, 10, -4 }, { -12063, 10, -4 }, { 16006, 10, -4 }, { 30395, 10, -4 }, { 17039, 10, -4 } }, z { { -4974, 10, -4 }, { -5185, 10, -4 }, { 4363, 10, -4 }, { -2594, 10, -4 }, { -4256, 10, -4 }, { 145, 10, -4 }, { 3229, 10, -4 }, { -11, 10, -4 }, { -1068, 10, -4 }, { 1082, 10, -4 }, { 5336, 10, -4 }, { 2135, 10, -4 }, { 4308, 10, -4 }, { 9485, 10, -4 }, { -7413, 10, -4 }, { 7288, 10, -4 }, { -961, 10, -3 }, { -2259, 10, -4 }, { 4879, 10, -4 }, { 8097, 10, -4 }, { 6166, 10, -4 }, { 16953, 10, -4 }, { -13419, 10, -4 }, { 13091, 10, -4 }, { -17113, 10, -4 }, { 5279, 10, -4 }, { -2182, 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 "02980A5A00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 653364, 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 { 45845, 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 { "10014705 185 18261109638837020557", "10062212 137 18334290959501595459", "10366900 7 17060051506581292344", "10498660 4 18343304743173641024", "10616163 171 18412545422417286134", "10912923 1 18113893862704822618", "11315181 36 18187083996769239796", "12107183 9 17759234099264214274", "12173636 292 18269549438815959341", "12236239 1 18259984864511939074", "12390115 104 17701271230856854785", "12403814 3 17894631410057330229", "12553582 1 18197769115035000399", "13167823 11 18335137583740209258", "13760787 19 18409166584804166290", "14386348 63 16845576422055204710", "14790565 3 17983302521659699377", "15196674 1 18408885109932827122", "15669948 3 18341324543979999483", "16752209 62 18342162376425560427", "17492 89 18408604729962832994", "17834072 33 18408605873061319686", "18186145 218 16805041800589528258", "200 152 18260827137399893450", "20279233 1 16702297932173592510", "20300324 65 18412828005510753232", "20645477 56 18341897351120703081", "20645477 70 15719658889120654602", "20871999 31 18341607127363870383", "21065198 48 18333728001274939010", "21267235 1 18337680805289688763", "2297311 6 18131360734003133294", "23402539 116 18412261744612352580", "23402655 69 18334013874361308292", "23557571 272 18131638893433889900", "23559900 14 18058732390926362966", "2838139 119 16880456088127579549", "300161 21 18334008376682018940", "3472631 163 18411142402604178093", "34797466 226 17774452693455829404", "3545911 37 18412267203368098948", "4214541 1 18411418397539650564", "441001 317 18413389847827095744", "474 4 17530971315009132604", "5104073 3 18334293150235578048", "542803 24 18113339704570509376", "559249 180 18337386033410929274", "573450 72 18336536153692704234", "633830 44 17458634376118989986", "67856867 119 18263078967806234300", "9709674 26 18411987944473784918" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 34651, 10, -2 }, { 111, 10, -1 }, { 192, 10, -2 }, { 85, 10, -2 }, { 889, 10, -2 }, { 4, 10, -2 }, { 1, 10, -2 }, { 177, 10, -2 }, { -157, 10, -2 }, { -244, 10, -2 }, { 0, 10, 0 }, { 48, 10, -2 }, { -2, 10, -2 }, { -121, 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 { 74978, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 19, 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, 3, 6, 7, 9, 2, 8, 5, 4, 10 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "27", "1 -0.18", "10 0.1", "11 -0.15", "12 0.1", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 0.18", "19 0.4", "2 0.24", "20 0.15", "21 0.15", "22 0.15", "23 0.15", "24 0.15", "25 0.15", "26 0.4", "27 0.4", "3 -0.6", "4 -0.41", "5 -0.41", "6 -0.9", "7 0.1", "8 0.29", "9 0.29" } }, { 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 { 2, 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 3 cation", "1 3 donor", "1 4 acceptor", "1 5 acceptor", "1 6 cation", "1 6 donor", "5 2 4 5 8 9 rings", "6 12 14 15 16 17 18 rings", "6 7 8 9 10 11 13 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 6 } } }