PC-Compounds ::= { { id { id cid 53239977 }, 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 }, element { cl, o, n, n, 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, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 8, 8, 8, 9, 9, 10, 11, 12, 13, 14, 14, 16, 16, 17, 17, 18, 19, 19, 19 }, aid2 { 13, 15, 11, 12, 15, 19, 29, 7, 9, 11, 7, 12, 15, 20, 10, 13, 14, 10, 21, 22, 23, 24, 16, 17, 25, 18, 26, 18, 27, 28, 30, 31, 32 }, order { single, double, double, single, single, single, single, double, single, single, single, double, single, single, single, single, double, double, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single } }, stereo { planar { left 9, ltop 5, lbottom 21, right 10, rtop 8, rbottom 22, parity any, type planar } }, 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 }, conformers { { x { { -39144, 10, -4 }, { 42318, 10, -4 }, { 21697, 10, -4 }, { 54485, 10, -4 }, { 7184, 10, -4 }, { 31054, 10, -4 }, { 18261, 10, -4 }, { -31099, 10, -4 }, { -65, 10, -2 }, { -17579, 10, -4 }, { 9419, 10, -4 }, { 32222, 10, -4 }, { -41507, 10, -4 }, { -3345, 10, -3 }, { 42824, 10, -4 }, { -54269, 10, -4 }, { -46211, 10, -4 }, { -56621, 10, -4 }, { 66917, 10, -4 }, { 16901, 10, -4 }, { -7391, 10, -4 }, { -16968, 10, -4 }, { 1384, 10, -4 }, { 41805, 10, -4 }, { -25512, 10, -4 }, { -62494, 10, -4 }, { -48048, 10, -4 }, { -66557, 10, -4 }, { 5427, 10, -3 }, { 75176, 10, -4 }, { 67068, 10, -4 }, { 67773, 10, -4 } }, y { { -22565, 10, -4 }, { 16913, 10, -4 }, { -22383, 10, -4 }, { 3729, 10, -4 }, { -3841, 10, -4 }, { -991, 10, -4 }, { 4229, 10, -4 }, { 1242, 10, -4 }, { 1397, 10, -4 }, { -404, 10, -3 }, { -16959, 10, -4 }, { -14237, 10, -4 }, { -6316, 10, -4 }, { 14316, 10, -4 }, { 7181, 10, -4 }, { -8, 10, -2 }, { 19834, 10, -4 }, { 12275, 10, -4 }, { 11015, 10, -4 }, { 14597, 10, -4 }, { 10437, 10, -4 }, { -12982, 10, -4 }, { -24007, 10, -4 }, { -19185, 10, -4 }, { 20389, 10, -4 }, { -6551, 10, -4 }, { 3001, 10, -3 }, { 1657, 10, -3 }, { -3767, 10, -4 }, { 4044, 10, -4 }, { 1874, 10, -3 }, { 15662, 10, -4 } }, z { { -8508, 10, -4 }, { -11119, 10, -4 }, { 527, 10, -3 }, { 3573, 10, -4 }, { -22, 10, -3 }, { -1001, 10, -4 }, { -2567, 10, -4 }, { 2308, 10, -4 }, { -1794, 10, -4 }, { 3724, 10, -4 }, { 3646, 10, -4 }, { 2897, 10, -4 }, { -3084, 10, -4 }, { 6561, 10, -4 }, { -3374, 10, -4 }, { -4223, 10, -4 }, { 542, 10, -3 }, { 29, 10, -4 }, { 2462, 10, -4 }, { -5567, 10, -4 }, { -7784, 10, -4 }, { 9866, 10, -4 }, { 5505, 10, -4 }, { 4085, 10, -4 }, { 10851, 10, -4 }, { -8401, 10, -4 }, { 8742, 10, -4 }, { -855, 10, -4 }, { 10405, 10, -4 }, { 4055, 10, -4 }, { 10189, 10, -4 }, { -7391, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.04.04" }, value sval "032C60A900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 549295, 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 { 25371, 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 18261109639485685197", "10366900 7 16702014254380078875", "10595046 47 18411979144322665547", "10912923 1 18340767049025161739", "11089746 13 18201433696990101736", "12107183 9 17618504277246070635", "12236239 1 18342736303982860086", "12788726 201 17417253109509959105", "13073987 5 18335143047175623091", "13167823 11 18410854326784751587", "13631057 29 18268988859980215615", "13760787 19 18342455933071304767", "14251718 22 17917711313974360389", "14350574 20 11959726070992706609", "14528608 73 18411140250919975428", "15048467 5 18410573972361826153", "15196674 1 18410293584180730891", "15348495 7 14562823195674783380", "17834072 33 18412261735758647639", "20511986 3 18336249172683769529", "20645477 70 18338799992173515678", "21054139 6 18338227288512986518", "21065198 48 18411133602695839859", "21150785 3 16558743533799022957", "21709351 56 18336542806428234396", "23402539 116 18412259566610194380", "23402655 69 18412262822311715375", "23559900 14 18131059468265697873", "245318 6 17099203114313742036", "25147074 1 18337374003139247234", "2767999 5 18334574655198340308", "2916195 48 18059005203043721608", "300161 21 18409444765614696895", "34797466 226 17203333346252714445", "34934 24 18410290285782705283", "3545911 37 18412263935040353081", "4073 2 18186808001939229906", "4214541 1 18413107234815569507", "42630746 31 18408885110318299718", "4325135 7 18411135861890640895", "441001 317 18201720652323840409", "474 4 18041002859795113625", "5104073 3 18187933837315574731", "542803 24 18259705588484656841", "543368 44 18413670214813052753", "59682541 52 17417547830519108628", "59755656 215 18340495470048804998", "77779 3 18410857616750546011", "9971528 1 17822579308818045110" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 37705, 10, -2 }, { 1519, 10, -2 }, { 206, 10, -2 }, { 8, 10, -1 }, { 698, 10, -2 }, { 58, 10, -2 }, { 6, 10, -2 }, { -645, 10, -2 }, { 71, 10, -2 }, { -96, 10, -2 }, { -3, 10, -2 }, { 1, 10, -2 }, { -1, 10, -2 }, { -137, 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 { 795279, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2126, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.04.04" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 26, 16, 5, 30, 28, 22, 10, 19, 27, 31, 2, 13, 29, 9, 4, 24, 17, 11, 21, 23, 7, 12, 3, 32, 6, 20, 8, 25, 18, 15, 14 } } } } }, 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 -0.18", "10 -0.18", "11 0.16", "12 0.16", "13 0.18", "14 -0.15", "15 0.54", "16 -0.15", "17 -0.15", "18 -0.15", "19 0.3", "2 -0.57", "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 0.15", "29 0.37", "3 -0.62", "4 -0.73", "5 0.03", "6 0.09", "7 -0.15", "8 0.03", "9 -0.18" } }, { 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 { 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 { "5", "1 2 acceptor", "1 3 acceptor", "1 4 donor", "6 3 5 6 7 11 12 rings", "6 8 13 14 16 17 18 rings" } } }, count { heavy-atom 19, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers 2 } } }