PC-Compounds ::= { { id { id cid 24856313 }, 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, 40, 41, 42, 43, 44 }, element { o, o, 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, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 5, 6, 6, 6, 7, 7, 8, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 15, 15, 17, 17, 18, 18, 20, 20, 21, 21, 22, 23, 23, 23, 24, 24, 24 }, aid2 { 14, 16, 23, 19, 24, 16, 19, 7, 9, 16, 14, 19, 9, 10, 11, 25, 14, 15, 12, 26, 27, 13, 28, 29, 13, 30, 31, 32, 33, 17, 18, 20, 34, 21, 35, 22, 36, 22, 37, 38, 39, 40, 41, 42, 43, 44 }, order { double, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 9, above 6, top 14, bottom 8, below 15, parity counterclockwise, type tetrahedral } }, 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, 40, 41, 42, 43, 44 }, conformers { { x { { 538, 10, -3 }, { -167, 10, -4 }, { 32247, 10, -4 }, { 22447, 10, -4 }, { 33172, 10, -4 }, { 749, 10, -3 }, { 1591, 10, -3 }, { -9916, 10, -4 }, { -4283, 10, -4 }, { 1014, 10, -4 }, { -18815, 10, -4 }, { -6599, 10, -4 }, { -18604, 10, -4 }, { 5724, 10, -4 }, { -15086, 10, -4 }, { 10973, 10, -4 }, { -19176, 10, -4 }, { -20911, 10, -4 }, { 27722, 10, -4 }, { -29088, 10, -4 }, { -30823, 10, -4 }, { -34912, 10, -4 }, { 2196, 10, -4 }, { 44105, 10, -4 }, { -15668, 10, -4 }, { 6497, 10, -4 }, { 8344, 10, -4 }, { -15007, 10, -4 }, { -29021, 10, -4 }, { -335, 10, -4 }, { -10116, 10, -4 }, { -17773, 10, -4 }, { -27844, 10, -4 }, { -152, 10, -2 }, { -17994, 10, -4 }, { -3233, 10, -3 }, { -35377, 10, -4 }, { -42645, 10, -4 }, { 7199, 10, -4 }, { 8151, 10, -4 }, { -7481, 10, -4 }, { 42372, 10, -4 }, { 52446, 10, -4 }, { 46558, 10, -4 } }, y { { -8505, 10, -4 }, { 15374, 10, -4 }, { -15757, 10, -4 }, { 13901, 10, -4 }, { -11139, 10, -4 }, { 2007, 10, -4 }, { -2991, 10, -4 }, { 14837, 10, -4 }, { 1186, 10, -4 }, { 24601, 10, -4 }, { 14301, 10, -4 }, { 35484, 10, -4 }, { 28505, 10, -4 }, { -4504, 10, -4 }, { -8898, 10, -4 }, { 10692, 10, -4 }, { -18343, 10, -4 }, { -8707, 10, -4 }, { -9922, 10, -4 }, { -276, 10, -2 }, { -17963, 10, -4 }, { -2741, 10, -3 }, { 24535, 10, -4 }, { -23685, 10, -4 }, { 19119, 10, -4 }, { 28949, 10, -4 }, { 20258, 10, -4 }, { 7433, 10, -4 }, { 1112, 10, -3 }, { 40524, 10, -4 }, { 43101, 10, -4 }, { 28347, 10, -4 }, { 33839, 10, -4 }, { -18718, 10, -4 }, { -1436, 10, -4 }, { -34911, 10, -4 }, { -17804, 10, -4 }, { -34603, 10, -4 }, { 33522, 10, -4 }, { 19737, 10, -4 }, { 27394, 10, -4 }, { -32037, 10, -4 }, { -17502, 10, -4 }, { -27693, 10, -4 } }, z { { 23685, 10, -4 }, { -22999, 10, -4 }, { 12288, 10, -4 }, { -19516, 10, -4 }, { -10167, 10, -4 }, { -6539, 10, -4 }, { 3075, 10, -4 }, { 5501, 10, -4 }, { 1954, 10, -4 }, { 9643, 10, -4 }, { 1787, 10, -3 }, { 17081, 10, -4 }, { 23476, 10, -4 }, { 1229, 10, -3 }, { -1598, 10, -4 }, { -16564, 10, -4 }, { 7816, 10, -4 }, { -14272, 10, -4 }, { 765, 10, -4 }, { 4556, 10, -4 }, { -1753, 10, -3 }, { -8115, 10, -4 }, { -33748, 10, -4 }, { 11047, 10, -4 }, { -2817, 10, -4 }, { 1249, 10, -4 }, { 16526, 10, -4 }, { 25501, 10, -4 }, { 15491, 10, -4 }, { 24508, 10, -4 }, { 10021, 10, -4 }, { 34395, 10, -4 }, { 20979, 10, -4 }, { 17885, 10, -4 }, { -21756, 10, -4 }, { 11906, 10, -4 }, { -27389, 10, -4 }, { -10646, 10, -4 }, { -30017, 10, -4 }, { -41572, 10, -4 }, { -37953, 10, -4 }, { 4196, 10, -4 }, { 7593, 10, -4 }, { 20918, 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 "017B46F900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 717221, 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 { 3045, 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 { "10764073 3 17326271979348796001", "11578080 2 18263058012022799180", "12553582 1 18058743544518964015", "12788726 201 18269854076239976691", "13004483 165 18058710477439067107", "13009979 54 18410583880893777410", "13134695 92 18126548240554947695", "13681431 1 17985252226062104219", "14004458 79 17844272733606460249", "14817 1 11884837432150517853", "16945 1 17904509331783397304", "20600515 1 17973967834957373739", "20602899 9 17400321613388195814", "20671657 53 17967805089390068782", "22112679 90 18127999535684003019", "23419403 2 17764259103331244456", "23598288 3 18123223214381630771", "266924 78 17026881585823252151", "5845 1 14021015278955056763", "6992083 37 18117571625630088882", "81228 2 18129936780735643971" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 4546, 10, -1 }, { 507, 10, -2 }, { 397, 10, -2 }, { 28, 10, -1 }, { 207, 10, -2 }, { 236, 10, -2 }, { -207, 10, -2 }, { -676, 10, -2 }, { 34, 10, -2 }, { -129, 10, -2 }, { 17, 10, -1 }, { 45, 10, -2 }, { 201, 10, -2 }, { -222, 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 { 974447, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2498, 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, 2, 21, 24, 11, 22, 7, 16, 17, 20, 15, 13, 14, 5, 19, 23, 18, 3, 12, 4, 6, 8, 10, 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 { "24", "1 -0.57", "14 0.58", "15 -0.11", "16 0.78", "17 -0.15", "18 -0.15", "19 0.78", "2 -0.43", "20 -0.15", "21 -0.15", "22 -0.15", "23 0.28", "24 0.28", "3 -0.43", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "4 -0.57", "5 -0.57", "6 -0.28", "7 -0.12", "9 0.39" } }, { 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 { 76, 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 { "6", "1 1 acceptor", "1 4 acceptor", "1 5 acceptor", "4 6 7 9 14 rings", "5 8 10 11 12 13 rings", "6 15 17 18 20 21 22 rings" } } }, count { heavy-atom 24, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }