PC-Compounds ::= { { id { id cid 54662116 }, 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, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62 }, element { o, o, o, o, n, n, n, c, c, c, c, c, c, c, 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, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 14, 14, 15, 15, 15, 17, 17, 18, 19, 19, 19, 20, 20, 21, 22, 22, 22, 23, 23, 23, 24, 24, 25, 25, 25, 26, 26, 27, 27, 28, 28, 29, 29, 31, 31, 31 }, aid2 { 14, 47, 16, 18, 30, 31, 9, 11, 15, 12, 13, 18, 16, 23, 46, 9, 10, 12, 32, 13, 33, 11, 14, 34, 16, 35, 36, 37, 17, 38, 39, 19, 40, 41, 21, 42, 20, 22, 43, 44, 21, 24, 45, 48, 49, 50, 25, 51, 52, 26, 27, 53, 54, 55, 28, 56, 29, 57, 30, 58, 30, 59, 60, 61, 62 }, order { 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, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 9, top 10, bottom 12, below 32, parity clockwise, type tetrahedral }, tetrahedral { center 9, above 5, top 8, bottom 13, below 33, parity clockwise, type tetrahedral }, tetrahedral { center 10, above 8, top 14, bottom 11, below 34, parity counterclockwise, type tetrahedral }, tetrahedral { center 11, above 5, top 16, bottom 10, below 35, 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, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62 }, conformers { { x { { 23354, 10, -4 }, { 32848, 10, -4 }, { -23726, 10, -4 }, { -78033, 10, -4 }, { 26932, 10, -4 }, { -4097, 10, -4 }, { 51694, 10, -4 }, { 18498, 10, -4 }, { 17133, 10, -4 }, { 2578, 10, -3 }, { 35255, 10, -4 }, { 4316, 10, -4 }, { 2839, 10, -4 }, { 33005, 10, -4 }, { 34804, 10, -4 }, { 39554, 10, -4 }, { -3149, 10, -4 }, { -17475, 10, -4 }, { 40769, 10, -4 }, { -24221, 10, -4 }, { -17032, 10, -4 }, { 48858, 10, -4 }, { 58154, 10, -4 }, { -38319, 10, -4 }, { 65433, 10, -4 }, { -47602, 10, -4 }, { -42384, 10, -4 }, { -60947, 10, -4 }, { -55729, 10, -4 }, { -6501, 10, -3 }, { -81501, 10, -4 }, { 24563, 10, -4 }, { 18626, 10, -4 }, { 1861, 10, -3 }, { 43862, 10, -4 }, { 1437, 10, -4 }, { 2465, 10, -4 }, { 38761, 10, -4 }, { 39794, 10, -4 }, { 42571, 10, -4 }, { 28278, 10, -4 }, { 2092, 10, -4 }, { 32876, 10, -4 }, { 47767, 10, -4 }, { -21355, 10, -4 }, { 56461, 10, -4 }, { 28188, 10, -4 }, { 57096, 10, -4 }, { 42571, 10, -4 }, { 53121, 10, -4 }, { 50576, 10, -4 }, { 65177, 10, -4 }, { 70585, 10, -4 }, { 585, 10, -2 }, { 72873, 10, -4 }, { -44647, 10, -4 }, { -35268, 10, -4 }, { -68136, 10, -4 }, { -582, 10, -2 }, { -92228, 10, -4 }, { -76348, 10, -4 }, { -7989, 10, -3 } }, y { { 39768, 10, -4 }, { -7218, 10, -4 }, { 2011, 10, -3 }, { -4925, 10, -4 }, { -6865, 10, -4 }, { 8449, 10, -4 }, { 5968, 10, -4 }, { 14209, 10, -4 }, { -1082, 10, -4 }, { 16031, 10, -4 }, { 4064, 10, -4 }, { 19739, 10, -4 }, { -3452, 10, -4 }, { 29399, 10, -4 }, { -17496, 10, -4 }, { 279, 10, -4 }, { -15, 10, -1 }, { 9524, 10, -4 }, { -2656, 10, -3 }, { -3529, 10, -4 }, { -14902, 10, -4 }, { -37868, 10, -4 }, { 3698, 10, -4 }, { -3882, 10, -4 }, { -9583, 10, -4 }, { -11374, 10, -4 }, { 3265, 10, -4 }, { -11723, 10, -4 }, { 2917, 10, -4 }, { -4577, 10, -4 }, { 2612, 10, -4 }, { 18349, 10, -4 }, { -3959, 10, -4 }, { 15288, 10, -4 }, { 6029, 10, -4 }, { 22657, 10, -4 }, { 282, 10, -2 }, { 30036, 10, -4 }, { 30996, 10, -4 }, { -13534, 10, -4 }, { -23774, 10, -4 }, { -24479, 10, -4 }, { -3078, 10, -3 }, { -2116, 10, -3 }, { -24534, 10, -4 }, { 11975, 10, -4 }, { 48178, 10, -4 }, { -33963, 10, -4 }, { -44154, 10, -4 }, { -44202, 10, -4 }, { 3978, 10, -4 }, { 1193, 10, -3 }, { -10937, 10, -4 }, { -1795, 10, -3 }, { -10119, 10, -4 }, { -16969, 10, -4 }, { 9112, 10, -4 }, { -17569, 10, -4 }, { 8686, 10, -4 }, { 1201, 10, -4 }, { -1127, 10, -4 }, { 13337, 10, -4 } }, z { { 1144, 10, -4 }, { -18436, 10, -4 }, { 848, 10, -3 }, { -11093, 10, -4 }, { 7646, 10, -4 }, { 12217, 10, -4 }, { -14838, 10, -4 }, { 15632, 10, -4 }, { 16965, 10, -4 }, { 2309, 10, -4 }, { 2416, 10, -4 }, { 15999, 10, -4 }, { 12848, 10, -4 }, { 1274, 10, -4 }, { 13794, 10, -4 }, { -11387, 10, -4 }, { 9743, 10, -4 }, { 8722, 10, -4 }, { 3056, 10, -4 }, { 5191, 10, -4 }, { 5809, 10, -4 }, { 9219, 10, -4 }, { -27565, 10, -4 }, { 933, 10, -4 }, { -27799, 10, -4 }, { 8162, 10, -4 }, { -10336, 10, -4 }, { 4122, 10, -4 }, { -14376, 10, -4 }, { -7148, 10, -4 }, { -22702, 10, -4 }, { 2379, 10, -3 }, { 27451, 10, -4 }, { -6004, 10, -4 }, { 8949, 10, -4 }, { 26165, 10, -4 }, { 9334, 10, -4 }, { -8006, 10, -4 }, { 9716, 10, -4 }, { 20455, 10, -4 }, { 20008, 10, -4 }, { 10056, 10, -4 }, { -3274, 10, -4 }, { -334, 10, -3 }, { 3253, 10, -4 }, { -8178, 10, -4 }, { 47, 10, -3 }, { 15281, 10, -4 }, { 15606, 10, -4 }, { 1376, 10, -4 }, { -35465, 10, -4 }, { -292, 10, -2 }, { -37358, 10, -4 }, { -26469, 10, -4 }, { -19781, 10, -4 }, { 17006, 10, -4 }, { -16119, 10, -4 }, { 9798, 10, -4 }, { -23223, 10, -4 }, { -24386, 10, -4 }, { -31615, 10, -4 }, { -21167, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "034213E400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 871723, 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 { 61367, 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 { "13150687 139 17630056086449425364", "13782708 43 15267056004615246039", "14068700 675 17059789831984012712", "14931854 50 18336560347602295694", "15082195 135 17894351089941753245", "15183329 4 18334016068883809869", "15324884 4 17611770172553997200", "15475509 35 14548743872287796214", "15961568 22 15936410052493736039", "16992610 120 10878554384228900946", "20567600 234 8718822107363152443", "20775438 99 17558812117207373582", "21307412 95 17917160476198505823", "21641784 216 18260824866022265965", "21792938 703 17060051622630403583", "221357 26 18410564081606025065", "23522609 53 18059311954299082713", "23559900 14 18199755902227867472", "23569943 247 16772969008038265487", "3004659 81 17846781814550341007", "3472631 163 15430043205242155958", "34797466 226 18337105795912106181", "376196 1 17548127188127279616", "4066623 53 18260830397855922924", "463206 1 16773799233294060151", "465052 167 13326861024045774344", "5718773 13 16701750354145702590", "59682541 52 17894635812457071278", "86090 222 15195023621523760588" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 59955, 10, -2 }, { 1812, 10, -2 }, { 292, 10, -2 }, { 225, 10, -2 }, { 2669, 10, -2 }, { 28, 10, -2 }, { 161, 10, -2 }, { -5, 10, 0 }, { 161, 10, -1 }, { -529, 10, -2 }, { -123, 10, -2 }, { -227, 10, -2 }, { 19, 10, -2 }, { 4, 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 { 1285146, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3348, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 8, 3, 6, 10, 12, 9, 11, 13, 14, 5, 4, 7, 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 { "34", "1 -0.68", "11 0.33", "12 0.3", "13 -0.03", "14 0.28", "15 0.27", "16 0.57", "17 -0.15", "18 0.62", "2 -0.57", "20 -0.01", "21 -0.15", "23 0.3", "24 0.03", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.57", "30 0.08", "31 0.28", "4 -0.36", "42 0.15", "45 0.15", "46 0.37", "47 0.4", "5 -0.81", "56 0.15", "57 0.15", "58 0.15", "59 0.15", "6 -0.47", "7 -0.73", "9 0.41" } }, { 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 { 88, 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 { "12", "1 1 acceptor", "1 1 donor", "1 2 acceptor", "1 22 hydrophobe", "1 3 acceptor", "1 4 acceptor", "1 5 cation", "1 7 donor", "5 5 8 9 10 11 rings", "5 6 8 9 12 13 rings", "6 24 26 27 28 29 30 rings", "6 6 13 17 18 20 21 rings" } } }, count { heavy-atom 31, atom-chiral 4, atom-chiral-def 4, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }