PC-Compound ::= { id { id cid 20967491 }, 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 }, 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, 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 } }, bonds { aid1 { 1, 2, 2, 3, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 11, 11, 12, 12, 12, 13, 13, 14, 16, 16, 17, 18, 18, 18, 19, 21, 21, 22, 22, 23, 23, 24, 25, 25, 26, 26, 27, 28, 28, 29, 29, 30, 31, 32, 32, 32, 33, 33, 33 }, aid2 { 15, 24, 33, 20, 31, 9, 15, 35, 10, 11, 18, 20, 40, 19, 31, 45, 10, 14, 16, 13, 15, 14, 17, 20, 19, 22, 34, 17, 36, 37, 21, 38, 39, 23, 24, 26, 25, 41, 27, 42, 28, 27, 43, 29, 44, 46, 30, 47, 30, 48, 49, 32, 50, 51, 52, 53, 54, 55 }, order { double, single, single, double, double, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, double, single, double, single, single, single, single, double, double, single, single, single, single, single, single, double, single, single, single, 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, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55 }, conformers { { x { { -25658, 10, -4 }, { 58788, 10, -4 }, { 34398, 10, -4 }, { -66044, 10, -4 }, { -7514, 10, -4 }, { -25211, 10, -4 }, { 39008, 10, -4 }, { -47289, 10, -4 }, { -2504, 10, -4 }, { -11424, 10, -4 }, { -29952, 10, -4 }, { 16069, 10, -4 }, { -44599, 10, -4 }, { 11198, 10, -4 }, { -20907, 10, -4 }, { -6413, 10, -4 }, { 7276, 10, -4 }, { 53409, 10, -4 }, { -52711, 10, -4 }, { 30319, 10, -4 }, { 59895, 10, -4 }, { -50217, 10, -4 }, { -66474, 10, -4 }, { 62261, 10, -4 }, { -63979, 10, -4 }, { 63486, 10, -4 }, { -72107, 10, -4 }, { 68289, 10, -4 }, { 69516, 10, -4 }, { 71917, 10, -4 }, { -54007, 10, -4 }, { -44513, 10, -4 }, { 45695, 10, -4 }, { 1773, 10, -3 }, { -988, 10, -4 }, { -13153, 10, -4 }, { 10876, 10, -4 }, { 56755, 10, -4 }, { 5632, 10, -3 }, { 35261, 10, -4 }, { -43981, 10, -4 }, { -73464, 10, -4 }, { -68365, 10, -4 }, { 61648, 10, -4 }, { -37213, 10, -4 }, { -82823, 10, -4 }, { 70197, 10, -4 }, { 72336, 10, -4 }, { 76611, 10, -4 }, { -39577, 10, -4 }, { -50032, 10, -4 }, { -36986, 10, -4 }, { 46072, 10, -4 }, { 38475, 10, -4 }, { 42396, 10, -4 } }, y { { -4813, 10, -4 }, { -17226, 10, -4 }, { 12979, 10, -4 }, { -27402, 10, -4 }, { -337, 10, -4 }, { 12558, 10, -4 }, { 10653, 10, -4 }, { -14137, 10, -4 }, { 5885, 10, -4 }, { 1237, 10, -3 }, { 6654, 10, -4 }, { 12022, 10, -4 }, { 6718, 10, -4 }, { 5659, 10, -4 }, { -168, 10, -4 }, { 18721, 10, -4 }, { 18554, 10, -4 }, { 10578, 10, -4 }, { -3481, 10, -4 }, { 11864, 10, -4 }, { 2021, 10, -4 }, { 17259, 10, -4 }, { -3137, 10, -4 }, { -11473, 10, -4 }, { 17603, 10, -4 }, { 78, 10, -2 }, { 7405, 10, -4 }, { -19283, 10, -4 }, { -1, 10, -3 }, { -13551, 10, -4 }, { -25062, 10, -4 }, { -34418, 10, -4 }, { -22807, 10, -4 }, { 241, 10, -4 }, { -4879, 10, -4 }, { 23838, 10, -4 }, { 23615, 10, -4 }, { 20979, 10, -4 }, { 7403, 10, -4 }, { 10887, 10, -4 }, { 25258, 10, -4 }, { -10608, 10, -4 }, { 25809, 10, -4 }, { 18331, 10, -4 }, { -13897, 10, -4 }, { 7685, 10, -4 }, { -29837, 10, -4 }, { 4451, 10, -4 }, { -19632, 10, -4 }, { -29163, 10, -4 }, { -42952, 10, -4 }, { -38076, 10, -4 }, { -33335, 10, -4 }, { -17533, 10, -4 }, { -22189, 10, -4 } }, z { { 25344, 10, -4 }, { -10603, 10, -4 }, { -28238, 10, -4 }, { -10341, 10, -4 }, { 11896, 10, -4 }, { -5606, 10, -4 }, { -5632, 10, -4 }, { -5065, 10, -4 }, { 434, 10, -4 }, { -8104, 10, -4 }, { 4941, 10, -4 }, { -13645, 10, -4 }, { 7122, 10, -4 }, { -2243, 10, -4 }, { 15079, 10, -4 }, { -19512, 10, -4 }, { -22271, 10, -4 }, { -6858, 10, -4 }, { 2173, 10, -4 }, { -1654, 10, -3 }, { 3637, 10, -4 }, { 1431, 10, -3 }, { 4417, 10, -4 }, { 1249, 10, -4 }, { 16556, 10, -4 }, { 15765, 10, -4 }, { 11608, 10, -4 }, { 11109, 10, -4 }, { 25626, 10, -4 }, { 23297, 10, -4 }, { -10671, 10, -4 }, { -17727, 10, -4 }, { -11507, 10, -4 }, { 4541, 10, -4 }, { 18218, 10, -4 }, { -26339, 10, -4 }, { -31192, 10, -4 }, { -5913, 10, -4 }, { -16936, 10, -4 }, { 3797, 10, -4 }, { 1822, 10, -3 }, { 95, 10, -3 }, { 22157, 10, -4 }, { 1771, 10, -3 }, { -6428, 10, -4 }, { 13365, 10, -4 }, { 9364, 10, -4 }, { 35119, 10, -4 }, { 30975, 10, -4 }, { -25951, 10, -4 }, { -21763, 10, -4 }, { -10685, 10, -4 }, { -8554, 10, -4 }, { -5194, 10, -4 }, { -21913, 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 "013FF04300000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1135793, 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 { 6093, 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 { "10 15 16343983615383963732", "10554248 39 16950850326618636885", "11331351 85 18260269620686357573", "11443803 9 18341338774414927569", "12373685 5 18340486771885384148", "12596602 18 17561083596851261466", "13165053 103 16953067874327105938", "13533116 47 17821733853734637092", "13782708 43 18186514402322297360", "14216079 64 17313105233079909264", "14347332 77 17023182674511026140", "14461889 52 17060624416558475078", "15183329 4 17167870759299146296", "15326921 28 18055923083152723217", "15781502 461 16081361917189349618", "16067689 68 18341604906470860798", "16096371 109 14836129810814190166", "19958102 18 15791722001837895590", "21033648 29 15769508530237119317", "21130935 74 17677063446192630529", "21781051 124 15069207630711744073", "23081809 10 18261683661200371965", "23559900 14 17023191586082998084", "23569943 247 17967522446350968299", "3004659 81 15502378899156188152", "312425 54 18273495658824880570", "32027 91 17313385677022012028", "3383291 50 16950284005147907480", "3504750 166 18336259029338607293", "3918712 181 13182724928248814730", "397830 11 17132113588849326126", "3986486 107 9295006934331119962", "4340502 62 17561367258071548412", "4403749 210 15913320313196244293", "5080951 261 18059277830414137685", "5085150 59 18060421339428976559", "5109719 28 15338835413046503128", "6697151 62 17095796719858335732", "6712543 237 18201436952221845534", "68570916 9 18200870798370631344", "86090 222 18196667198790177846", "9962374 69 18186798098413966780" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 63572, 10, -2 }, { 233, 10, -1 }, { 267, 10, -2 }, { 25, 10, -1 }, { 985, 10, -2 }, { 25, 10, -1 }, { -3, 10, -2 }, { 909, 10, -2 }, { -1196, 10, -2 }, { -282, 10, -2 }, { 148, 10, -2 }, { 238, 10, -2 }, { -51, 10, -2 }, { -368, 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 { 1389872, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3415, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 98, 61, 115, 87, 63, 37, 84, 62, 83, 5, 41, 46, 108, 93, 73, 78, 79, 102, 67, 90, 25, 94, 69, 58, 29, 72, 11, 110, 21, 85, 113, 65, 49, 34, 60, 104, 106, 47, 89, 42, 109, 112, 59, 97, 31, 54, 39, 103, 64, 81, 18, 14, 28, 96, 57, 88, 43, 17, 51, 36, 107, 68, 86, 114, 38, 71, 105, 16, 76, 55, 33, 56, 77, 100, 70, 6, 80, 52, 35, 23, 50, 3, 92, 101, 26, 45, 66, 91, 53, 20, 75, 111, 19, 15, 44, 7, 82, 32, 2, 99, 24, 40, 48, 22, 27, 8, 74, 95, 10, 30, 4, 13, 9, 12 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "47", "1 -0.57", "10 0.18", "11 0.36", "12 0.09", "13 0.09", "14 -0.15", "15 0.63", "16 -0.15", "17 -0.15", "18 0.44", "19 0.12", "2 -0.36", "20 0.54", "21 -0.14", "22 -0.15", "23 -0.15", "24 0.08", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.57", "30 -0.15", "31 0.57", "32 0.06", "33 0.28", "34 0.15", "35 0.37", "36 0.15", "37 0.15", "4 -0.57", "40 0.37", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.37", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.55", "6 -0.63", "7 -0.73", "8 -0.55", "9 0.12" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 8, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.02.08" }, value slist { "12", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 donor", "1 6 acceptor", "1 7 donor", "1 8 donor", "6 13 19 22 23 25 27 rings", "6 21 24 26 28 29 30 rings", "6 5 6 9 10 11 15 rings", "6 9 10 12 14 16 17 rings" } } }, count { heavy-atom 33, 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 18 } }