PC-Compounds ::= { { id { id cid 6969560 }, 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, 38, 39 }, element { s, s, o, o, o, 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, h, h }, charge { { aid 3, value -1 } } }, bonds { aid1 { 1, 1, 2, 3, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 14, 14, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24 }, aid2 { 13, 15, 17, 16, 16, 18, 15, 17, 33, 17, 18, 34, 9, 10, 25, 26, 11, 27, 28, 12, 29, 30, 13, 14, 13, 31, 32, 15, 16, 19, 20, 21, 22, 35, 23, 36, 24, 37, 24, 38, 39 }, order { single, single, double, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, 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, 35, 36, 37, 38, 39 }, conformers { { x { { 22807, 10, -4 }, { -3919, 10, -4 }, { 6948, 10, -4 }, { 28697, 10, -4 }, { -21724, 10, -4 }, { 1196, 10, -4 }, { -2133, 10, -3 }, { 62285, 10, -4 }, { 49502, 10, -4 }, { 62609, 10, -4 }, { 37315, 10, -4 }, { 50807, 10, -4 }, { 38094, 10, -4 }, { 23763, 10, -4 }, { 14863, 10, -4 }, { 19543, 10, -4 }, { -7651, 10, -4 }, { -27509, 10, -4 }, { -42356, 10, -4 }, { -49184, 10, -4 }, { -48864, 10, -4 }, { -63131, 10, -4 }, { -62812, 10, -4 }, { -69944, 10, -4 }, { 71059, 10, -4 }, { 62875, 10, -4 }, { 48886, 10, -4 }, { 50314, 10, -4 }, { 62299, 10, -4 }, { 7203, 10, -3 }, { 52694, 10, -4 }, { 50037, 10, -4 }, { -3052, 10, -4 }, { -27314, 10, -4 }, { -44026, 10, -4 }, { -4374, 10, -3 }, { -68687, 10, -4 }, { -68126, 10, -4 }, { -80804, 10, -4 } }, y { { 18421, 10, -4 }, { 27917, 10, -4 }, { -24248, 10, -4 }, { -30571, 10, -4 }, { -10683, 10, -4 }, { 3776, 10, -4 }, { 10281, 10, -4 }, { -3079, 10, -4 }, { -11349, 10, -4 }, { 9245, 10, -4 }, { -2672, 10, -4 }, { 18703, 10, -4 }, { 10949, 10, -4 }, { -6964, 10, -4 }, { 3488, 10, -4 }, { -21488, 10, -4 }, { 13481, 10, -4 }, { -107, 10, -3 }, { -872, 10, -4 }, { -12859, 10, -4 }, { 11294, 10, -4 }, { -12674, 10, -4 }, { 11478, 10, -4 }, { -507, 10, -4 }, { -9373, 10, -4 }, { 222, 10, -4 }, { -18455, 10, -4 }, { -17042, 10, -4 }, { 593, 10, -3 }, { 14676, 10, -4 }, { 24246, 10, -4 }, { 2601, 10, -3 }, { -5341, 10, -4 }, { 17296, 10, -4 }, { -22413, 10, -4 }, { 20835, 10, -4 }, { -22003, 10, -4 }, { 20947, 10, -4 }, { -363, 10, -4 } }, z { { 3237, 10, -4 }, { -12832, 10, -4 }, { -4013, 10, -4 }, { -3995, 10, -4 }, { 6575, 10, -4 }, { 18, 10, -4 }, { -3893, 10, -4 }, { -2124, 10, -4 }, { -37, 10, -4 }, { 7035, 10, -4 }, { 584, 10, -4 }, { 4294, 10, -4 }, { 279, 10, -3 }, { -67, 10, -3 }, { 564, 10, -4 }, { -3042, 10, -4 }, { -5092, 10, -4 }, { 16, 10, -2 }, { 1546, 10, -4 }, { 1263, 10, -4 }, { 1785, 10, -4 }, { 1215, 10, -4 }, { 1739, 10, -4 }, { 1453, 10, -4 }, { -253, 10, -4 }, { -12577, 10, -4 }, { -8335, 10, -4 }, { 93, 10, -2 }, { 17496, 10, -4 }, { 5682, 10, -4 }, { -4983, 10, -4 }, { 12425, 10, -4 }, { 1486, 10, -4 }, { -8148, 10, -4 }, { 1023, 10, -4 }, { 2433, 10, -4 }, { 986, 10, -4 }, { 2021, 10, -4 }, { 1437, 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 "006A58D800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 699701, 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 { 50898, 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 { "10 15 18335974372846314864", "10411042 1 17909271283244484094", "10595046 47 18272651243022727531", "10835480 77 18338510847076226461", "10906281 52 18041579003856712068", "11315181 36 18272653463821669001", "11421498 54 16558478491425319818", "11646440 116 18187656812173201001", "11719270 70 18342172259198179538", "11963148 33 18333725836433035426", "12107183 9 17623863322969301041", "12236239 1 17704071802572166093", "12516196 113 18410855473388064801", "12596602 18 17561086916797424723", "12730499 353 18413108351496666442", "12838862 33 18340187661757255032", "13073987 5 18341337700218922105", "13383665 225 18043269963026357116", "13402501 40 18335420174970196714", "13533116 47 18059857242243805595", "13685833 64 18335142011967237273", "14251764 18 18342460357346432193", "14790565 3 17759811738117284900", "15183329 4 18410855439270647145", "15196674 1 18410856538666385851", "1813 80 17313109627168959653", "21033650 10 16154838899386961685", "21197605 99 18268433601759495951", "21267235 1 18408610257437205132", "21521721 280 18201155555171640440", "21623969 137 18411139138428389559", "22224240 67 18343013437116737360", "22956985 138 17608074387793424186", "23522609 53 18045249113863128636", "23557571 272 17676769764612721108", "23559900 14 18340199804247356521", "239999 70 18202290177961921438", "3004659 81 17822012020932057660", "335352 9 18413110572343002862", "33824 294 18411136926847565610", "350125 39 18411136940070239996", "3545911 37 18412263939245649641", "3633792 109 18342737365673348961", "4073 2 18260271888581550659", "4093350 32 17060341799700894198", "42630746 31 18272654537146644486", "4325135 7 17894915139791449828", "4340502 62 18272650164758946404", "5104073 3 18267574720332988464", "5486654 2 18340773723372755924", "59755656 215 18410296887247802518" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 47404, 10, -2 }, { 1755, 10, -2 }, { 258, 10, -2 }, { 78, 10, -2 }, { 1342, 10, -2 }, { 47, 10, -2 }, { -8, 10, -2 }, { 53, 10, -2 }, { 283, 10, -2 }, { -144, 10, -2 }, { -63, 10, -2 }, { -15, 10, -2 }, { -25, 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 { 995207, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2671, 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, 8, 5, 2, 4, 10, 7, 3, 6, 9 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "29", "1 -0.08", "11 -0.18", "12 0.18", "13 -0.14", "14 -0.23", "15 0.1", "16 1.03", "17 0.5", "18 0.54", "19 0.09", "2 -0.38", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "3 -0.9", "33 0.37", "34 0.37", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.9", "5 -0.57", "6 -0.49", "7 -0.49", "9 0.18" } }, { 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 { 68, 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 { "10", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 donor", "1 7 donor", "3 3 4 16 anion", "5 1 11 13 14 15 rings", "6 19 20 21 22 23 24 rings", "6 8 9 10 11 12 13 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 11 } } }