PC-Compounds ::= { { id { id cid 56927873 }, 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, 45, 46, 47, 48, 49, 50, 51 }, element { o, o, o, o, 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, h, h, h, h, h, h, h, h, h, h, h }, charge { { aid 3, value -1 } } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19 }, aid2 { 16, 50, 19, 51, 20, 20, 6, 7, 21, 22, 8, 23, 24, 9, 25, 26, 10, 27, 28, 11, 29, 30, 12, 31, 32, 13, 33, 34, 14, 35, 36, 15, 37, 38, 16, 39, 40, 17, 41, 42, 18, 43, 19, 44, 45, 20, 46, 47, 48, 49 }, order { single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 16, above 1, top 14, bottom 18, below 43, parity any, 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, 45, 46, 47, 48, 49, 50, 51 }, conformers { { x { { -63012, 10, -4 }, { 115315, 10, -4 }, { -97515, 10, -4 }, { -86706, 10, -4 }, { 14421, 10, -4 }, { 1944, 10, -4 }, { 27174, 10, -4 }, { -10805, 10, -4 }, { 40007, 10, -4 }, { -23653, 10, -4 }, { 53092, 10, -4 }, { -36761, 10, -4 }, { 65949, 10, -4 }, { -49248, 10, -4 }, { 78685, 10, -4 }, { -62185, 10, -4 }, { 91203, 10, -4 }, { -74492, 10, -4 }, { 104046, 10, -4 }, { -87461, 10, -4 }, { 14007, 10, -4 }, { 14669, 10, -4 }, { 161, 10, -3 }, { 2446, 10, -4 }, { 27435, 10, -4 }, { 26957, 10, -4 }, { -10978, 10, -4 }, { -10668, 10, -4 }, { 40297, 10, -4 }, { 39565, 10, -4 }, { -23587, 10, -4 }, { -23512, 10, -4 }, { 52994, 10, -4 }, { 53326, 10, -4 }, { -36992, 10, -4 }, { -36846, 10, -4 }, { 6585, 10, -3 }, { 6604, 10, -3 }, { -4877, 10, -3 }, { -4924, 10, -3 }, { 78911, 10, -4 }, { 78626, 10, -4 }, { -61759, 10, -4 }, { 91093, 10, -4 }, { 91215, 10, -4 }, { -7259, 10, -3 }, { -76493, 10, -4 }, { 104558, 10, -4 }, { 104566, 10, -4 }, { -7114, 10, -3 }, { 123238, 10, -4 } }, y { { -12226, 10, -4 }, { -4411, 10, -4 }, { 8616, 10, -4 }, { -10299, 10, -4 }, { -36, 10, -2 }, { 4981, 10, -4 }, { 4765, 10, -4 }, { -3429, 10, -4 }, { -3386, 10, -4 }, { 4809, 10, -4 }, { 4559, 10, -4 }, { -3005, 10, -4 }, { -3682, 10, -4 }, { 5805, 10, -4 }, { 4751, 10, -4 }, { -226, 10, -3 }, { -3972, 10, -4 }, { 6777, 10, -4 }, { 415, 10, -3 }, { 1058, 10, -4 }, { -8214, 10, -4 }, { -11738, 10, -4 }, { 12981, 10, -4 }, { 9785, 10, -4 }, { 9591, 10, -4 }, { 12807, 10, -4 }, { -8702, 10, -4 }, { -11121, 10, -4 }, { -11234, 10, -4 }, { -8543, 10, -4 }, { 9885, 10, -4 }, { 12721, 10, -4 }, { 1211, 10, -3 }, { 10078, 10, -4 }, { -10836, 10, -4 }, { -8088, 10, -4 }, { -9082, 10, -4 }, { -11269, 10, -4 }, { 13803, 10, -4 }, { 10523, 10, -4 }, { 9993, 10, -4 }, { 12394, 10, -4 }, { -74, 10, -2 }, { -9212, 10, -4 }, { -11822, 10, -4 }, { 16102, 10, -4 }, { 9365, 10, -4 }, { 92, 10, -2 }, { 11685, 10, -4 }, { -17332, 10, -4 }, { 1172, 10, -4 } }, z { { -10753, 10, -4 }, { 1706, 10, -4 }, { 3078, 10, -4 }, { 9905, 10, -4 }, { 68, 10, -4 }, { -2185, 10, -4 }, { -117, 10, -3 }, { -1281, 10, -4 }, { 682, 10, -4 }, { -2585, 10, -4 }, { 3, 10, -3 }, { -1207, 10, -4 }, { 1186, 10, -4 }, { -2405, 10, -4 }, { 252, 10, -4 }, { -567, 10, -4 }, { 1668, 10, -4 }, { -1412, 10, -4 }, { 516, 10, -4 }, { 4474, 10, -4 }, { 10007, 10, -4 }, { -7279, 10, -4 }, { 5309, 10, -4 }, { -1203, 10, -3 }, { -11018, 10, -4 }, { 6288, 10, -4 }, { 8338, 10, -4 }, { -9099, 10, -4 }, { -6983, 10, -4 }, { 10359, 10, -4 }, { -12315, 10, -4 }, { 502, 10, -3 }, { 7991, 10, -4 }, { -9452, 10, -4 }, { -8879, 10, -4 }, { 8513, 10, -4 }, { 10735, 10, -4 }, { -6737, 10, -4 }, { 5081, 10, -4 }, { -12311, 10, -4 }, { -9376, 10, -4 }, { 8114, 10, -4 }, { 9105, 10, -4 }, { 11307, 10, -4 }, { -5998, 10, -4 }, { 4053, 10, -4 }, { -11887, 10, -4 }, { -9185, 10, -4 }, { 8441, 10, -4 }, { -92, 10, -2 }, { 916, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "0364A68100000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 98938, 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 { 35578, 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 { "11315181 36 15698282227567465275", "14251764 46 18202282502928865164", "14251920 1 18410293601096446673", "14344974 52 8502361231701453918", "15061470 23 18259702294393018796", "15510794 2 18187088347619070906", "21362267 2 18340752837327850688", "21362267 20 17095243648134784170", "232437 2 17530964683516233314", "23521765 1 18341894090844678604", "23528940 14 18335424630361109707", "23581129 1 18409448085244705952", "33684 2 18334012792140286920", "59521270 166 13406786737242807363", "67123 10 17894349982251016788", "8209 1 10447928373468633420" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 38811, 10, -2 }, { 4355, 10, -2 }, { 88, 10, -2 }, { 71, 10, -2 }, { 3695, 10, -2 }, { 4, 10, -2 }, { 2, 10, -2 }, { 74, 10, -2 }, { -555, 10, -2 }, { -78, 10, -2 }, { 2, 10, -2 }, { -7, 10, -1 }, { 8, 10, -2 }, { -1, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 713106, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2448, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 42, 45, 6, 69, 27, 33, 4, 20, 29, 47, 40, 15, 62, 41, 54, 46, 48, 38, 21, 32, 66, 5, 28, 25, 26, 14, 58, 30, 70, 13, 35, 11, 16, 49, 43, 37, 19, 36, 64, 61, 44, 52, 39, 59, 50, 55, 63, 31, 71, 18, 51, 56, 3, 9, 10, 65, 12, 57, 68, 22, 8, 67, 53, 24, 23, 34, 2, 60, 17, 7 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "10", "1 -0.68", "16 0.28", "18 -0.11", "19 0.28", "2 -0.68", "20 0.91", "3 -0.9", "4 -0.9", "50 0.4", "51 0.4" } }, { 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 { 15, 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 { "7", "1 1 acceptor", "1 1 donor", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 4 acceptor", "3 3 4 20 anion" } } }, count { heavy-atom 20, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }