PC-Compounds ::= { { id { id cid 2151 }, 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 }, element { o, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 4, 4, 4, 5, 5, 6, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15 }, aid2 { 7, 3, 5, 9, 7, 8, 6, 24, 25, 6, 10, 7, 11, 12, 16, 17, 18, 19, 20, 21, 13, 22, 14, 23, 15, 26, 15, 27, 28 }, order { double, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, 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 }, conformers { { x { { -7605, 10, -4 }, { -10303, 10, -4 }, { -2204, 10, -4 }, { -34574, 10, -4 }, { -23285, 10, -4 }, { -24307, 10, -4 }, { -10443, 10, -4 }, { 11895, 10, -4 }, { -7793, 10, -4 }, { -34448, 10, -4 }, { 19582, 10, -4 }, { 1822, 10, -3 }, { 33456, 10, -4 }, { 32095, 10, -4 }, { 39712, 10, -4 }, { -11442, 10, -4 }, { 2774, 10, -4 }, { -13017, 10, -4 }, { -36266, 10, -4 }, { -43804, 10, -4 }, { -32008, 10, -4 }, { 15131, 10, -4 }, { 12635, 10, -4 }, { -3294, 10, -3 }, { -43904, 10, -4 }, { 39398, 10, -4 }, { 36965, 10, -4 }, { 50514, 10, -4 } }, y { { 23531, 10, -4 }, { -11033, 10, -4 }, { 393, 10, -4 }, { 15247, 10, -4 }, { -6701, 10, -4 }, { 6673, 10, -4 }, { 11658, 10, -4 }, { 81, 10, -4 }, { -2202, 10, -3 }, { -16422, 10, -4 }, { 11205, 10, -4 }, { -11346, 10, -4 }, { 10903, 10, -4 }, { -11648, 10, -4 }, { -522, 10, -4 }, { -3143, 10, -3 }, { -23404, 10, -4 }, { -2027, 10, -3 }, { -22066, 10, -4 }, { -11457, 10, -4 }, { -23502, 10, -4 }, { 20173, 10, -4 }, { -20073, 10, -4 }, { 25227, 10, -4 }, { 11723, 10, -4 }, { 19539, 10, -4 }, { -2051, 10, -3 }, { -756, 10, -4 } }, z { { -1212, 10, -4 }, { -1081, 10, -4 }, { -1906, 10, -4 }, { 3379, 10, -4 }, { 1522, 10, -4 }, { 1596, 10, -4 }, { -971, 10, -4 }, { -477, 10, -4 }, { -10357, 10, -4 }, { 3397, 10, -4 }, { -4044, 10, -4 }, { 4516, 10, -4 }, { -2636, 10, -4 }, { 5925, 10, -4 }, { 2349, 10, -4 }, { -6106, 10, -4 }, { -12764, 10, -4 }, { -19836, 10, -4 }, { -5803, 10, -4 }, { 6148, 10, -4 }, { 11386, 10, -4 }, { -8229, 10, -4 }, { 7776, 10, -4 }, { 2989, 10, -4 }, { 5086, 10, -4 }, { -5477, 10, -4 }, { 9886, 10, -4 }, { 3451, 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 "0000086700000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 581072, 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 { "10608611 8 18411133632570856232", "10967382 1 18266177231946788908", "11132069 177 18412262805005122377", "12251169 10 18335704884120753689", "12382932 28 18413110541318038321", "12932764 1 17917705855234464042", "13221675 6 18408885144313839854", "13380535 76 18268709407737221087", "13581323 91 18272651281113125550", "14144814 61 18410291410990199402", "14325111 11 18409731759413464248", "15076042 46 18340486660263667976", "15196674 1 18409167718786250144", "15309172 13 18343309132339917803", "15375462 189 18337113495923220395", "15375462 478 18335138717184151718", "15442244 35 18191864514286490938", "15536298 74 18411700989518964608", "15669948 3 18271241733102669302", "15775835 57 18410579470093902008", "16945 1 18191304866767235655", "17804303 29 18341614776806333950", "18186145 218 17822007597273829266", "19050596 39 18333729109339415848", "19422 9 18333734632424830146", "200 152 18338223964387257767", "20510252 161 18131357414056730305", "20559304 39 18336265730051779332", "20871998 184 18343865524004943759", "21267235 1 18336555992131014802", "21501502 16 18408605863648530176", "22445834 79 18334289872996500634", "2334 1 18410856594215805855", "23402539 116 18201428212364156095", "23419403 2 15260805323312432103", "23463225 33 18408324384382140014", "23559900 14 18271523092632142938", "2748010 2 18270133322424046847", "3312278 4 18407479963741772161", "465052 167 18122637303903082739", "474 4 17460602661110639612", "5104073 3 18409446986186753328", "57096353 35 18262241148113226262", "69090 78 18339635659801915941", "7097593 13 17971743381475086818", "7364860 26 18269838601900232702", "90525 40 18342457045193638550", "9709674 26 18409454686894867754" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 28788, 10, -2 }, { 638, 10, -2 }, { 213, 10, -2 }, { 75, 10, -2 }, { 173, 10, -2 }, { 8, 10, -2 }, { -6, 10, -2 }, { -21, 10, -2 }, { 101, 10, -2 }, { -106, 10, -2 }, { -23, 10, -2 }, { 5, 10, -2 }, { -21, 10, -2 }, { -47, 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 { 614734, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1613, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 4, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.05.05" }, value ivec { 2, 1, 3, 4, 5 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "22", "1 -0.57", "10 0.14", "11 -0.15", "12 -0.15", "13 -0.15", "14 -0.15", "15 -0.15", "2 -0.49", "22 0.15", "23 0.15", "24 0.4", "25 0.4", "26 0.15", "27 0.15", "28 0.15", "3 -0.16", "4 -0.9", "5 -0.04", "6 0.11", "7 0.62", "8 0.12", "9 0.37" } }, { 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 { 1, 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 1 acceptor", "1 4 cation", "1 4 donor", "5 2 3 5 6 7 rings", "6 8 11 12 13 14 15 rings" } } }, count { heavy-atom 15, 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 2 } } }