PC-Compounds ::= { { id { id cid 67748378 }, 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 }, element { n, n, n, n, n, n, n, n, n, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 11, 12, 13, 14, 15, 16, 17, 19 }, aid2 { 2, 10, 14, 11, 15, 12, 14, 13, 15, 10, 18, 11, 19, 16, 18, 17, 19, 18, 25, 26, 12, 13, 16, 17, 20, 21, 22, 23, 24 }, order { single, single, single, single, single, single, double, single, double, double, single, double, single, single, double, single, double, single, single, single, single, single, double, double, single, 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 }, conformers { { x { { 3634, 10, -4 }, { -8179, 10, -4 }, { 19725, 10, -4 }, { -25067, 10, -4 }, { 16086, 10, -4 }, { -18243, 10, -4 }, { 3932, 10, -3 }, { -41043, 10, -4 }, { 31258, 10, -4 }, { 14842, 10, -4 }, { -18295, 10, -4 }, { 24703, 10, -4 }, { -28671, 10, -4 }, { 7069, 10, -4 }, { -12724, 10, -4 }, { 37335, 10, -4 }, { -40385, 10, -4 }, { 28728, 10, -4 }, { -30094, 10, -4 }, { -1, 10, -3 }, { -6654, 10, -4 }, { 45853, 10, -4 }, { -49179, 10, -4 }, { -30973, 10, -4 }, { 40527, 10, -4 }, { 23766, 10, -4 } }, y { { 976, 10, -3 }, { 5967, 10, -4 }, { 23139, 10, -4 }, { 1829, 10, -4 }, { -10997, 10, -4 }, { -1105, 10, -4 }, { -8103, 10, -4 }, { -9124, 10, -4 }, { -28804, 10, -4 }, { 2017, 10, -4 }, { 962, 10, -4 }, { 10496, 10, -4 }, { -1541, 10, -4 }, { 22358, 10, -4 }, { 6295, 10, -4 }, { 4995, 10, -4 }, { -678, 10, -3 }, { -15181, 10, -4 }, { -6184, 10, -4 }, { 30541, 10, -4 }, { 9863, 10, -4 }, { 10564, 10, -4 }, { -9159, 10, -4 }, { -8186, 10, -4 }, { -32544, 10, -4 }, { -34631, 10, -4 } }, z { { -1965, 10, -4 }, { -6052, 10, -4 }, { 5718, 10, -4 }, { -20002, 10, -4 }, { -3996, 10, -4 }, { 14894, 10, -4 }, { 2887, 10, -4 }, { 11507, 10, -4 }, { -4538, 10, -4 }, { -989, 10, -4 }, { 1639, 10, -4 }, { 3793, 10, -4 }, { -7197, 10, -4 }, { 2173, 10, -4 }, { -1897, 10, -3 }, { 5722, 10, -4 }, { -182, 10, -3 }, { -1728, 10, -4 }, { 18926, 10, -4 }, { 2403, 10, -4 }, { -27188, 10, -4 }, { 9401, 10, -4 }, { -7661, 10, -4 }, { 29551, 10, -4 }, { -3042, 10, -4 }, { -8008, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "0409C21A00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 371402, 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 { 51489, 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 { "10465860 71 16081095891483607807", "11471102 22 18411981377383847568", "11582403 64 16025832323779592845", "11796584 16 17024293155442967906", "12202030 40 18040438784581255811", "12236239 1 17274821393362140053", "12363563 72 18265330612705541858", "12553582 1 18272649009492157598", "12596602 18 17131548452625974723", "13140716 1 18054497274004732160", "13296908 3 18334009463007915102", "13538477 17 16773511195897406069", "13583140 156 17917148429015102785", "13965767 371 16483919478242473217", "14115302 16 14056993975185911049", "14252887 29 18413387623107681698", "14386348 63 18040716973966189371", "15375462 189 17703787028939253096", "15422964 175 18409453544454035866", "15635459 17 18333166163401789730", "16945 1 18342169003596897988", "1813 80 17917165900968605604", "19049666 15 18042391461508588893", "19141452 34 18114468972080339851", "19862831 5 13479133509977815115", "200 152 18201428212485286693", "20645477 70 18337939169052427415", "21427221 339 17273717389140557082", "22112679 90 16845287293246741153", "22445834 79 17918273164278938933", "2255824 54 18200313367745577748", "23526113 38 18116974633702653876", "23557571 272 17313098653195351844", "23559900 14 17168130227211559264", "2748010 2 18055057780153520964", "31174 14 18409734005581198265", "3286 77 18336270123592248747", "458136 41 18193847165595475300", "474 4 17342923052180697456", "6049 1 18113613495439654493", "7097593 13 17775013344815562139", "77492 1 17346596425849469989", "81228 2 17976806602567285744", "90316 7 16773801372541227481" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 34618, 10, -2 }, { 737, 10, -2 }, { 196, 10, -2 }, { 146, 10, -2 }, { 93, 10, -2 }, { 26, 10, -2 }, { -14, 10, -2 }, { 312, 10, -2 }, { 137, 10, -2 }, { -238, 10, -2 }, { -1, 10, -2 }, { 168, 10, -2 }, { 0, 10, 0 }, { 106, 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 { 79368, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1738, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 3, 5, 4, 6, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "26", "1 0.3", "10 0.11", "11 0.11", "12 0.23", "13 0.23", "14 0.04", "15 0.04", "16 0.16", "17 0.16", "18 0.72", "19 0.47", "2 0.3", "20 0.15", "21 0.15", "22 0.15", "23 0.15", "24 0.15", "25 0.4", "26 0.4", "3 -0.57", "4 -0.57", "5 -0.57", "6 -0.57", "7 -0.62", "8 -0.62", "9 -0.9" } }, { 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 { 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 { "10", "1 9 donor", "3 1 3 14 cation", "3 2 4 15 cation", "3 2 6 11 cation", "3 6 8 19 cation", "4 5 7 9 18 cation", "5 1 3 10 12 14 rings", "5 2 4 11 13 15 rings", "6 5 7 10 12 16 18 rings", "6 6 8 11 13 17 19 rings" } } }, count { heavy-atom 19, 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 3 } } }