PC-Compounds ::= { { id { id cid 1550464 }, 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 }, element { s, 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 }, charge { { aid 3, value -1 } } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 11, 11, 12, 13, 14, 14, 15, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22 }, aid2 { 3, 4, 5, 13, 12, 31, 9, 17, 28, 8, 10, 12, 11, 14, 10, 15, 23, 13, 24, 16, 16, 15, 25, 26, 27, 18, 19, 20, 29, 21, 30, 22, 32, 22, 33, 34 }, order { single, double, double, single, single, single, single, single, single, single, single, double, double, single, double, single, single, single, single, single, double, double, single, single, single, double, single, single, single, double, single, double, 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 }, conformers { { x { { -51441, 10, -4 }, { -5991, 10, -4 }, { -5631, 10, -3 }, { -55223, 10, -4 }, { -53776, 10, -4 }, { 28304, 10, -4 }, { -6144, 10, -4 }, { -13656, 10, -4 }, { 14277, 10, -4 }, { 7815, 10, -4 }, { -27615, 10, -4 }, { -12812, 10, -4 }, { -34075, 10, -4 }, { -6988, 10, -4 }, { 6889, 10, -4 }, { -26687, 10, -4 }, { 38647, 10, -4 }, { 50471, 10, -4 }, { 37099, 10, -4 }, { 60717, 10, -4 }, { 47346, 10, -4 }, { 59154, 10, -4 }, { 13773, 10, -4 }, { -33396, 10, -4 }, { -12557, 10, -4 }, { 11814, 10, -4 }, { -31572, 10, -4 }, { 31588, 10, -4 }, { 51808, 10, -4 }, { 28105, 10, -4 }, { 289, 10, -3 }, { 69911, 10, -4 }, { 46152, 10, -4 }, { 67136, 10, -4 } }, y { { 3112, 10, -4 }, { 24158, 10, -4 }, { 48, 10, -3 }, { -7261, 10, -4 }, { 16816, 10, -4 }, { -1354, 10, -3 }, { 486, 10, -4 }, { -11098, 10, -4 }, { -12718, 10, -4 }, { -492, 10, -4 }, { -10118, 10, -4 }, { 1271, 10, -3 }, { 2109, 10, -4 }, { -23322, 10, -4 }, { -24111, 10, -4 }, { 13502, 10, -4 }, { -429, 10, -3 }, { -4928, 10, -4 }, { 5537, 10, -4 }, { 423, 10, -3 }, { 14696, 10, -4 }, { 14041, 10, -4 }, { 8147, 10, -4 }, { -19047, 10, -4 }, { -32357, 10, -4 }, { -3369, 10, -3 }, { 23085, 10, -4 }, { -22583, 10, -4 }, { -12522, 10, -4 }, { 6152, 10, -4 }, { 23874, 10, -4 }, { 372, 10, -3 }, { 22306, 10, -4 }, { 21165, 10, -4 } }, z { { 1589, 10, -4 }, { -7209, 10, -4 }, { -12035, 10, -4 }, { 11323, 10, -4 }, { 6392, 10, -4 }, { -2944, 10, -4 }, { -2383, 10, -4 }, { 722, 10, -4 }, { -1715, 10, -4 }, { -3569, 10, -4 }, { 1908, 10, -4 }, { -4212, 10, -4 }, { 64, 10, -4 }, { 2549, 10, -4 }, { 1336, 10, -4 }, { -2992, 10, -4 }, { -533, 10, -4 }, { -7927, 10, -4 }, { 9261, 10, -4 }, { -5533, 10, -4 }, { 11653, 10, -4 }, { 4256, 10, -4 }, { -6373, 10, -4 }, { 4208, 10, -4 }, { 4944, 10, -4 }, { 2809, 10, -4 }, { -4561, 10, -4 }, { -6217, 10, -4 }, { -15589, 10, -4 }, { 15327, 10, -4 }, { -3316, 10, -4 }, { -11292, 10, -4 }, { 19309, 10, -4 }, { 6128, 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 "0017A88000000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 763772, 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 { 5084, 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 { "10 15 18188205507488901856", "10411042 1 17689156029647007347", "10670039 82 18115319869494272548", "10906281 52 18188510007083360797", "11595378 159 17458613494151598300", "12011746 2 18411134744756116524", "12035758 1 18115042891200497715", "12236239 1 14261636127393355694", "12390115 104 18199199403157315953", "12403259 415 18261671459329750180", "12730499 353 18272658939477969582", "12969540 114 18337656568921158855", "13140716 1 18118125998370296257", "13402501 40 18413387653146306256", "13533116 47 17677044638799873322", "14251752 14 12751249068543067027", "14528608 73 18131064939600202566", "14787075 74 18272082799368265193", "14790565 3 18409736170303179509", "15183329 4 14979962462307443328", "15196674 1 18336828576361606639", "18769570 83 15357971202000349125", "19784866 170 18335422361193108819", "20645477 56 18410855473282407422", "21033648 29 18340190943286823544", "21236236 1 18270116941392906087", "22079108 93 18413103978739930694", "221357 26 17917434203407316864", "22224240 67 18408609167306855083", "23198884 109 16415484856395688906", "23227448 37 18270114751032756278", "23402539 116 18410851096515677735", "23536379 177 15985108504666445486", "23559900 14 18336839619440352606", "2838139 119 18130782365328161288", "2916195 48 18413670214395990171", "3009799 131 18113609080946211525", "34797466 226 16988567930638011493", "34934 24 18335415743181619311", "350125 39 18263643962121779994", "3545911 37 18410294709962926190", "3680242 22 18260548892402146128", "474229 33 18334858311765132359", "5104073 3 18189900816452055963", "53794403 172 18193277614473064068", "5486654 2 18409731767882066759", "59682541 35 18335994159628506155", "59755656 215 18412268303185942070" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 42814, 10, -2 }, { 1428, 10, -2 }, { 212, 10, -2 }, { 92, 10, -2 }, { 302, 10, -2 }, { 34, 10, -2 }, { -6, 10, -2 }, { -552, 10, -2 }, { -1, 10, 0 }, { -5, 10, -2 }, { -11, 10, -2 }, { 9, 10, -2 }, { -15, 10, -2 }, { 83, 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 { 934802, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2319, 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 "2010.05.05" }, value ivec { 1, 10, 3, 7, 5, 8, 6, 9, 2, 4 } } } } }, 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 1.46", "10 -0.15", "11 -0.15", "12 0.08", "13 -0.01", "14 -0.15", "15 -0.15", "16 -0.15", "17 0.1", "18 -0.15", "19 -0.15", "2 -0.53", "20 -0.15", "21 -0.15", "22 -0.15", "23 0.15", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.4", "29 0.15", "3 -0.82", "30 0.15", "31 0.45", "32 0.15", "33 0.15", "34 0.15", "4 -0.82", "5 -0.82", "6 -0.6", "9 0.1" } }, { 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 { 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 { "10", "1 2 donor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 cation", "1 6 donor", "4 1 3 4 5 anion", "6 17 18 19 20 21 22 rings", "6 7 8 11 12 13 16 rings", "6 7 8 9 10 14 15 rings" } } }, count { heavy-atom 22, 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 } } }