PC-Compounds ::= { { id { id cid 6604926 }, 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, n, n, n, n, n, c, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 10, 11, 12, 12, 13, 13, 14, 15, 16, 17, 19, 19, 20, 20, 21, 22, 22, 22, 23, 23, 24 }, aid2 { 8, 17, 18, 9, 18, 28, 12, 18, 29, 10, 17, 15, 24, 16, 21, 10, 11, 11, 13, 14, 25, 15, 19, 14, 26, 27, 16, 20, 22, 21, 30, 23, 31, 32, 33, 34, 35, 24, 36, 37 }, order { single, single, double, single, single, single, single, single, single, single, double, single, double, double, single, double, single, double, single, single, single, double, single, double, single, single, single, single, single, double, single, double, 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, 36, 37 }, conformers { { x { { 50207, 10, -4 }, { 1455, 10, -4 }, { 7095, 10, -4 }, { -15126, 10, -4 }, { 6233, 10, -3 }, { -39966, 10, -4 }, { -50096, 10, -4 }, { 41482, 10, -4 }, { 2124, 10, -3 }, { 48934, 10, -4 }, { 27598, 10, -4 }, { -26987, 10, -4 }, { 28198, 10, -4 }, { 42222, 10, -4 }, { -39316, 10, -4 }, { -50746, 10, -4 }, { 62438, 10, -4 }, { -1797, 10, -4 }, { -26096, 10, -4 }, { -63074, 10, -4 }, { -37886, 10, -4 }, { 74034, 10, -4 }, { -63967, 10, -4 }, { -52176, 10, -4 }, { 22906, 10, -4 }, { 22884, 10, -4 }, { 47656, 10, -4 }, { 2935, 10, -4 }, { -1633, 10, -3 }, { -17026, 10, -4 }, { -72245, 10, -4 }, { -37886, 10, -4 }, { 73917, 10, -4 }, { 83388, 10, -4 }, { 73927, 10, -4 }, { -7358, 10, -3 }, { -52191, 10, -4 } }, y { { -13361, 10, -4 }, { -1341, 10, -3 }, { 9286, 10, -4 }, { 3129, 10, -4 }, { 5789, 10, -4 }, { 15574, 10, -4 }, { -19532, 10, -4 }, { -2857, 10, -4 }, { 8963, 10, -4 }, { 8842, 10, -4 }, { -34, 10, -2 }, { -4298, 10, -4 }, { 21012, 10, -4 }, { 21152, 10, -4 }, { 2115, 10, -4 }, { -6073, 10, -4 }, { -7359, 10, -4 }, { -1581, 10, -4 }, { -18159, 10, -4 }, { 339, 10, -4 }, { -25284, 10, -4 }, { -16413, 10, -4 }, { 14201, 10, -4 }, { 21325, 10, -4 }, { -13081, 10, -4 }, { 30502, 10, -4 }, { 30543, 10, -4 }, { 18565, 10, -4 }, { 13228, 10, -4 }, { -23977, 10, -4 }, { -5517, 10, -4 }, { -36132, 10, -4 }, { -22823, 10, -4 }, { -10738, 10, -4 }, { -22783, 10, -4 }, { 19201, 10, -4 }, { 32171, 10, -4 } }, z { { -21, 10, -4 }, { 12, 10, -4 }, { 19, 10, -4 }, { 22, 10, -4 }, { -16, 10, -4 }, { 2, 10, -4 }, { -8, 10, -4 }, { -8, 10, -4 }, { 16, 10, -4 }, { -5, 10, -4 }, { 2, 10, -4 }, { 22, 10, -4 }, { 19, 10, -4 }, { 9, 10, -4 }, { 4, 10, -4 }, { -11, 10, -4 }, { -24, 10, -4 }, { 17, 10, -4 }, { 25, 10, -4 }, { -29, 10, -4 }, { 1, 10, -3 }, { -11, 10, -4 }, { -31, 10, -4 }, { -16, 10, -4 }, { -3, 10, -4 }, { 28, 10, -4 }, { 13, 10, -4 }, { 26, 10, -4 }, { 19, 10, -4 }, { 42, 10, -4 }, { -41, 10, -4 }, { 12, 10, -4 }, { -8876, 10, -4 }, { -29, 10, -4 }, { 8884, 10, -4 }, { -45, 10, -4 }, { -17, 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 "0064C87E00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 698838, 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 { 45878, 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 { "100830 39 18337671914966323149", "10299344 5 18113902645965742126", "10319926 262 18340758329766849451", "10595046 47 18265615574805099044", "10835480 77 18342451595070394768", "11315181 36 17703793634651682529", "11524674 6 17418091022847859127", "11578080 2 16734652071486902319", "11719270 70 18060419093408818542", "11796584 16 18343866623806929502", "12107183 9 17976253539342873425", "12166972 35 18408889567761552248", "12236239 1 18408886256457070980", "12730499 353 11602821294567637568", "13073987 5 18338517563850741104", "13167372 99 18413109441959774600", "13167823 11 18337388343776072458", "13533116 47 13757810187469275700", "13785724 45 17979918212105711186", "13885169 127 18411699859678958096", "14251752 14 18411981347250394512", "14251764 18 18335419080344483820", "14341114 176 18336550503331563525", "14420673 8 18408325471167374735", "14904525 67 15574712503985984022", "14933364 13 18409168817944651372", "15183329 4 18335699420858926338", "15196674 1 18410855507378096288", "15338160 23 13479402822330324799", "15419008 42 17985547745334213508", "17492 89 18047193231041082619", "17844677 252 18338805618627873273", "19489759 90 18131350808961420745", "19611394 137 17969518168320782267", "20281389 69 18335420166686749809", "21065198 57 18266740357972802873", "21130935 74 18413386558093410178", "21236236 1 18411981390912282295", "21267235 1 18335425690288661379", "21279426 13 18411983533457391430", "21315763 129 18412545435517855261", "21315763 28 18411417332535636127", "220451 1 17095519599904239954", "23402539 116 18341890809969764549", "23522609 53 17970093109275177084", "23536379 177 18410293618355528296", "23559900 14 18342169024945290233", "23569943 247 17241875498457534930", "3004659 81 18334857217191783840", "3103668 31 17970344811459652692", "335352 9 18410573976693476724", "3545911 37 18411419505788931985", "38695281 34 18272369754560534071", "4073 2 18041565848925662482", "4214541 1 18410855477719695489", "465052 167 18343868831878776614", "5104073 3 18410855507415091872", "531348 171 18272087227828239871", "559249 180 18411698781610758607", "59755656 215 18339927017572370878", "59755656 520 17167863071518839595", "6327066 14 18044648712665090605", "6328613 192 18260274079051846716", "9965369 4 18410855447496558665", "9995097 60 18413951680582371094" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 45727, 10, -2 }, { 2, 10, 1 }, { 235, 10, -2 }, { 59, 10, -2 }, { 859, 10, -2 }, { 8, 10, -2 }, { 0, 10, 0 }, { 116, 10, -2 }, { 2, 10, -2 }, { -106, 10, -2 }, { 0, 10, 0 }, { -1, 10, -2 }, { -1, 10, -2 }, { 0, 10, 0 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1026334, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2403, 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, 15, 12, 10, 13, 9, 16, 3, 8, 14, 5, 2, 11, 4, 7, 6 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "34", "1 -0.28", "10 0.23", "11 -0.15", "12 0.12", "13 -0.15", "14 -0.15", "15 0.31", "16 0.31", "17 0.3", "18 0.69", "19 -0.15", "2 -0.57", "20 -0.15", "21 0.16", "22 0.18", "23 -0.15", "24 0.16", "25 0.15", "26 0.15", "27 0.15", "28 0.37", "29 0.37", "3 -0.55", "30 0.15", "31 0.15", "32 0.15", "36 0.15", "37 0.15", "4 -0.55", "5 -0.57", "6 -0.62", "7 -0.62", "8 0.14", "9 0.12" } }, { 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 { 4, 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 2 acceptor", "1 3 donor", "1 4 donor", "1 6 acceptor", "1 7 acceptor", "5 1 5 8 10 17 rings", "6 6 15 16 20 23 24 rings", "6 7 12 15 16 19 21 rings", "6 8 9 10 11 13 14 rings" } } }, count { heavy-atom 24, 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 7 } } }