PC-Compounds ::= { { id { id cid 16001362 }, 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 }, element { o, o, o, o, n, n, n, n, 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 }, charge { { aid 3, value -1 }, { aid 8, value 1 } } }, bonds { aid1 { 1, 2, 3, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 9, 9, 9, 10, 11, 12, 12, 13, 14, 14, 16, 17, 17, 18, 19, 19, 20, 20, 21, 21, 22, 23, 24, 24, 24 }, aid2 { 15, 23, 8, 8, 12, 15, 26, 10, 13, 11, 23, 30, 16, 10, 11, 14, 15, 17, 13, 19, 20, 16, 25, 18, 18, 27, 28, 21, 29, 22, 31, 22, 32, 33, 24, 34, 35, 36 }, order { double, double, single, double, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, double, double, double, single, single, double, single, single, single, single, single, single, double, single, 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, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36 }, conformers { { x { { 3639, 10, -4 }, { -23247, 10, -4 }, { -51179, 10, -4 }, { -33262, 10, -4 }, { 24889, 10, -4 }, { 1302, 10, -3 }, { -7393, 10, -4 }, { -38792, 10, -4 }, { -9155, 10, -4 }, { 5454, 10, -4 }, { -15072, 10, -4 }, { 3298, 10, -3 }, { 26912, 10, -4 }, { -16999, 10, -4 }, { 11164, 10, -4 }, { -3079, 10, -3 }, { -28863, 10, -4 }, { -36723, 10, -4 }, { 46847, 10, -4 }, { 34984, 10, -4 }, { 54783, 10, -4 }, { 48861, 10, -4 }, { -11759, 10, -4 }, { -3, 10, -2 }, { -1214, 10, -3 }, { 29304, 10, -4 }, { -34235, 10, -4 }, { -47436, 10, -4 }, { 5153, 10, -3 }, { 2604, 10, -4 }, { 30511, 10, -4 }, { 65577, 10, -4 }, { 55048, 10, -4 }, { 4801, 10, -4 }, { -4073, 10, -4 }, { 6772, 10, -4 } }, y { { 3069, 10, -4 }, { -39655, 10, -4 }, { 22815, 10, -4 }, { 35168, 10, -4 }, { 4029, 10, -4 }, { 446, 10, -3 }, { -22447, 10, -4 }, { 23972, 10, -4 }, { 1774, 10, -4 }, { 3221, 10, -4 }, { -10776, 10, -4 }, { 5181, 10, -4 }, { 5513, 10, -4 }, { 13291, 10, -4 }, { 3334, 10, -4 }, { 12253, 10, -4 }, { -11813, 10, -4 }, { -298, 10, -4 }, { 6107, 10, -4 }, { 6806, 10, -4 }, { 7391, 10, -4 }, { 7747, 10, -4 }, { -35695, 10, -4 }, { -45447, 10, -4 }, { 22965, 10, -4 }, { 3997, 10, -4 }, { -21118, 10, -4 }, { -1475, 10, -4 }, { 5865, 10, -4 }, { -21129, 10, -4 }, { 707, 10, -3 }, { 8125, 10, -4 }, { 8745, 10, -4 }, { -44198, 10, -4 }, { -55687, 10, -4 }, { -43698, 10, -4 } }, z { { 26078, 10, -4 }, { -3336, 10, -4 }, { -3973, 10, -4 }, { -1092, 10, -4 }, { 17265, 10, -4 }, { -8126, 10, -4 }, { -487, 10, -4 }, { -2329, 10, -4 }, { 419, 10, -4 }, { 2351, 10, -4 }, { -928, 10, -4 }, { 5936, 10, -4 }, { -6618, 10, -4 }, { -4, 10, -3 }, { 16443, 10, -4 }, { -185, 10, -3 }, { -2737, 10, -4 }, { -3196, 10, -4 }, { 7289, 10, -4 }, { -17965, 10, -4 }, { -4093, 10, -4 }, { -16712, 10, -4 }, { -1655, 10, -4 }, { -642, 10, -4 }, { 1039, 10, -4 }, { 26414, 10, -4 }, { -3859, 10, -4 }, { -462, 10, -3 }, { 17091, 10, -4 }, { 839, 10, -4 }, { -27872, 10, -4 }, { -3139, 10, -4 }, { -25583, 10, -4 }, { 8951, 10, -4 }, { -1341, 10, -4 }, { -8799, 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 "00F4295200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 812643, 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 { 55935, 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 { "10165383 225 18270977764824211393", "10411042 1 17762055841038527567", "107951 10 18341618100668241351", "11370993 70 18412546492227711318", "11796584 16 18341898477130271502", "12173636 292 18410285896173226285", "12236239 1 17749104491368034481", "12500047 106 18412824698760436238", "12553582 1 17832141997594972955", "12714826 92 17985841560052839734", "12788726 201 17972043805578559522", "13540713 5 17840856384176914357", "13617811 41 18335980973883663383", "14251757 5 18339088205900581460", "15042514 8 18192719062576397867", "15463212 79 18187922923808845698", "15664445 248 16825594198247832541", "15842332 3 17822834473088929170", "16752209 62 18337942493700226351", "167882 2 18121218675798557871", "16988056 13 16316662611065568541", "18785283 64 17902794059595642539", "20642791 178 18121777227568500035", "21065201 7 18343018934833125074", "23175994 123 17132122376289467736", "23366157 5 17829041023149680075", "23557571 272 17981599682894779440", "23559900 14 18130514067965138860", "298252 57 18261116244327774169", "312425 83 18191615080092941380", "3298306 158 18201719509783730446", "4015057 19 16845569850897868384", "458136 41 18196376905849157345", "474 4 17022907856554321156", "5104073 3 15719964665328975552", "5385378 56 18123760759862251121", "57527295 17 17060058069386285565", "602551 16 18268708480077279474", "633830 44 17095250245952745300", "81228 2 17839448231445513395", "9981440 41 18336268934129011617" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 45051, 10, -2 }, { 948, 10, -2 }, { 397, 10, -2 }, { 142, 10, -2 }, { 685, 10, -2 }, { 517, 10, -2 }, { -58, 10, -2 }, { -649, 10, -2 }, { 279, 10, -2 }, { -642, 10, -2 }, { 57, 10, -2 }, { 17, 10, -1 }, { -33, 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 { 989228, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2408, 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 "2010.05.05" }, value ivec { 1, 3, 5, 4, 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 { "33", "1 -0.57", "10 0.36", "11 0.12", "12 0.12", "13 0.18", "14 -0.15", "15 0.63", "16 0.13", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.57", "20 -0.15", "21 -0.15", "22 -0.15", "23 0.57", "24 0.06", "25 0.15", "26 0.37", "27 0.15", "28 0.15", "29 0.15", "3 -0.52", "30 0.37", "31 0.15", "32 0.15", "33 0.15", "4 -0.52", "5 -0.55", "6 -0.63", "7 -0.55", "8 0.91", "9 0.09" } }, { 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 { 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 { "11", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 3 anion", "1 4 acceptor", "1 5 donor", "1 6 acceptor", "1 7 donor", "6 12 13 19 20 21 22 rings", "6 5 6 10 12 13 15 rings", "6 9 11 14 16 17 18 rings" } } }, count { heavy-atom 24, 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 8 } } }