PC-Compounds ::= { { id { id cid 14337 }, 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 }, element { s, o, n, 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, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 12, 12, 12, 13, 13, 13, 14, 14, 14 }, aid2 { 11, 13, 11, 4, 10, 11, 5, 6, 15, 7, 16, 17, 8, 18, 19, 9, 20, 21, 9, 22, 23, 24, 25, 12, 26, 27, 28, 29, 30, 14, 31, 32, 33, 34, 35 }, order { single, 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, 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, 33, 34, 35 }, conformers { { x { { -27748, 10, -4 }, { -8016, 10, -4 }, { -1235, 10, -4 }, { 12963, 10, -4 }, { 17261, 10, -4 }, { 16873, 10, -4 }, { 32162, 10, -4 }, { 31772, 10, -4 }, { 36042, 10, -4 }, { -5135, 10, -4 }, { -10782, 10, -4 }, { -6798, 10, -4 }, { -36155, 10, -4 }, { -51202, 10, -4 }, { 18348, 10, -4 }, { 11735, 10, -4 }, { 15017, 10, -4 }, { 14373, 10, -4 }, { 11315, 10, -4 }, { 34765, 10, -4 }, { 37964, 10, -4 }, { 37559, 10, -4 }, { 34095, 10, -4 }, { 4688, 10, -3 }, { 31339, 10, -4 }, { -14265, 10, -4 }, { 2549, 10, -4 }, { 2608, 10, -4 }, { -14341, 10, -4 }, { -9832, 10, -4 }, { -33349, 10, -4 }, { -33026, 10, -4 }, { -544, 10, -2 }, { -54747, 10, -4 }, { -56186, 10, -4 } }, y { { 2557, 10, -4 }, { -13924, 10, -4 }, { 7704, 10, -4 }, { 5278, 10, -4 }, { -5423, 10, -4 }, { 1386, 10, -4 }, { -8537, 10, -4 }, { -1754, 10, -4 }, { -12395, 10, -4 }, { 21307, 10, -4 }, { -2397, 10, -4 }, { 30235, 10, -4 }, { -12894, 10, -4 }, { -11143, 10, -4 }, { 1453, 10, -3 }, { -14775, 10, -4 }, { -204, 10, -3 }, { 9525, 10, -4 }, { -7379, 10, -4 }, { -16671, 10, -4 }, { 238, 10, -4 }, { 7409, 10, -4 }, { -5143, 10, -4 }, { -13896, 10, -4 }, { -2196, 10, -3 }, { 21331, 10, -4 }, { 25455, 10, -4 }, { 31123, 10, -4 }, { 2639, 10, -3 }, { 40288, 10, -4 }, { -15995, 10, -4 }, { -20719, 10, -4 }, { -8291, 10, -4 }, { -3554, 10, -4 }, { -20567, 10, -4 } }, z { { 1907, 10, -4 }, { -2663, 10, -4 }, { 3264, 10, -4 }, { 2393, 10, -4 }, { 12462, 10, -4 }, { -11884, 10, -4 }, { 11336, 10, -4 }, { -1298, 10, -3 }, { -2909, 10, -4 }, { 7106, 10, -4 }, { 584, 10, -4 }, { -5017, 10, -4 }, { -2195, 10, -4 }, { -1405, 10, -4 }, { 4841, 10, -4 }, { 11072, 10, -4 }, { 22655, 10, -4 }, { -188, 10, -2 }, { -15379, 10, -4 }, { 18203, 10, -4 }, { 14447, 10, -4 }, { -11276, 10, -4 }, { -23139, 10, -4 }, { -3502, 10, -4 }, { -5502, 10, -4 }, { 1311, 10, -3 }, { 13745, 10, -4 }, { -10553, 10, -4 }, { -11946, 10, -4 }, { -1931, 10, -4 }, { -12312, 10, -4 }, { 4792, 10, -4 }, { 8675, 10, -4 }, { -8464, 10, -4 }, { -3908, 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 "0000380100000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 170952, 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 { 10148, 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 { "10618630 7 18342739606696594702", "11543360 7 16226050037186307059", "12032990 46 18342458149269063779", "14115302 16 17894632586356110362", "14252887 29 18130787896956076915", "15848700 24 18272365395426359743", "15885798 251 18412543215230733763", "16752209 62 18263076639432299779", "16945 1 18338514123555543776", "18186145 218 12973882576786824447", "200 152 17748828492606170378", "20339313 130 18269559489054950785", "20361792 2 18412258467341224581", "20645477 70 18195803192802689727", "20671657 53 18410291454267056401", "20711985 344 18339654321266310873", "20871998 22 18272085015323580601", "20871999 31 18335143081319226477", "21296965 67 18411696599682865793", "228727 97 18114481001740130868", "23402539 116 18411700950305135558", "23402655 69 15646771188940686119", "23419403 2 15116967177532458039", "23532345 42 18202279225330884643", "23557571 272 18343300349480067552", "23559900 14 18056758720499599878", "23598291 2 17606124979188067754", "2748010 2 18268409352563708985", "31174 14 17131824370315606338", "465052 167 18338806736021340991", "4990 188 14201392781369239875", "6333272 397 8862944983108727863", "6442390 28 17121724024259118113", "7164475 11 18188490151417916012", "7364860 26 17984985061827259569", "77492 1 17823427006724291816", "81228 2 18340780234100201729" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 28111, 10, -2 }, { 733, 10, -2 }, { 218, 10, -2 }, { 113, 10, -2 }, { 575, 10, -2 }, { 209, 10, -2 }, { 1, 10, -2 }, { -524, 10, -2 }, { 77, 10, -2 }, { 104, 10, -2 }, { 8, 10, -2 }, { -102, 10, -2 }, { -3, 10, -2 }, { -35, 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 { 528816, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1758, 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, 41, 37, 32, 42, 13, 9, 36, 8, 38, 28, 25, 34, 5, 2, 43, 4, 44, 6, 23, 39, 35, 19, 11, 7, 15, 30, 20, 3, 14, 40, 18, 33, 21, 26, 22, 16, 10, 29, 31, 17, 24, 27, 12 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "7", "1 -0.37", "10 0.3", "11 0.77", "13 0.23", "2 -0.57", "3 -0.66", "4 0.3" } }, { 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 { 62, 10, -1 } }, { 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 { "2", "1 14 hydrophobe", "6 4 5 6 7 8 9 rings" } } }, count { heavy-atom 14, 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 } } }