PC-Compounds ::= { { id { id cid 146570 }, 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 }, element { f, o, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 19, 19, 20, 20, 22, 22, 22, 23, 23, 23 }, aid2 { 21, 5, 11, 12, 22, 23, 24, 6, 7, 10, 9, 25, 26, 8, 13, 11, 14, 12, 27, 28, 15, 16, 29, 30, 31, 32, 17, 33, 18, 34, 19, 35, 20, 36, 18, 37, 24, 21, 38, 21, 39, 40, 41, 42, 43, 44, 45 }, order { single, single, single, single, single, single, triple, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, double, single, double, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 5, above 2, top 7, bottom 6, below 10, 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 }, conformers { { x { { -20577, 10, -4 }, { -1142, 10, -4 }, { -4589, 10, -3 }, { 66871, 10, -4 }, { -689, 10, -4 }, { -9383, 10, -4 }, { 13867, 10, -4 }, { 20972, 10, -4 }, { -23644, 10, -4 }, { -597, 10, -3 }, { 1173, 10, -3 }, { -3238, 10, -3 }, { 20297, 10, -4 }, { 3466, 10, -3 }, { -11369, 10, -4 }, { -5495, 10, -4 }, { 34109, 10, -4 }, { 41253, 10, -4 }, { -16303, 10, -4 }, { -10428, 10, -4 }, { -1583, 10, -3 }, { -45657, 10, -4 }, { -54389, 10, -4 }, { 55385, 10, -4 }, { -931, 10, -3 }, { -5229, 10, -4 }, { -22995, 10, -4 }, { -28321, 10, -4 }, { 10832, 10, -4 }, { 1454, 10, -3 }, { -32726, 10, -4 }, { -27858, 10, -4 }, { 14821, 10, -4 }, { 40038, 10, -4 }, { -11694, 10, -4 }, { -1221, 10, -4 }, { 39237, 10, -4 }, { -20457, 10, -4 }, { -10034, 10, -4 }, { -41966, 10, -4 }, { -39773, 10, -4 }, { -55845, 10, -4 }, { -50812, 10, -4 }, { -54799, 10, -4 }, { -6469, 10, -3 } }, y { { 50074, 10, -4 }, { -6058, 10, -4 }, { -22437, 10, -4 }, { -10539, 10, -4 }, { -2351, 10, -4 }, { -12116, 10, -4 }, { -336, 10, -3 }, { -8275, 10, -4 }, { -12495, 10, -4 }, { 11571, 10, -4 }, { -10948, 10, -4 }, { -22042, 10, -4 }, { -275, 10, -4 }, { -10243, 10, -4 }, { 16103, 10, -4 }, { 20023, 10, -4 }, { -2165, 10, -4 }, { -7115, 10, -4 }, { 29115, 10, -4 }, { 33036, 10, -4 }, { 37582, 10, -4 }, { -26709, 10, -4 }, { -31371, 10, -4 }, { -9005, 10, -4 }, { -10302, 10, -4 }, { -22238, 10, -4 }, { -15746, 10, -4 }, { -2594, 10, -4 }, { -2165, 10, -3 }, { -5519, 10, -4 }, { -18495, 10, -4 }, { -32048, 10, -4 }, { 3495, 10, -4 }, { -14138, 10, -4 }, { 10005, 10, -4 }, { 16943, 10, -4 }, { 242, 10, -4 }, { 32683, 10, -4 }, { 39646, 10, -4 }, { -18821, 10, -4 }, { -35831, 10, -4 }, { -28738, 10, -4 }, { -4173, 10, -3 }, { -28065, 10, -4 }, { -31192, 10, -4 } }, z { { -1681, 10, -4 }, { 16317, 10, -4 }, { -2846, 10, -4 }, { -4822, 10, -4 }, { 2171, 10, -4 }, { -5663, 10, -4 }, { -1353, 10, -4 }, { 9511, 10, -4 }, { -198, 10, -4 }, { 114, 10, -3 }, { 20764, 10, -4 }, { -8317, 10, -4 }, { -13251, 10, -4 }, { 8882, 10, -4 }, { -10887, 10, -4 }, { 12216, 10, -4 }, { -14028, 10, -4 }, { -3017, 10, -4 }, { -11841, 10, -4 }, { 11263, 10, -4 }, { -766, 10, -4 }, { 11155, 10, -4 }, { -10738, 10, -4 }, { -4012, 10, -4 }, { -16469, 10, -4 }, { -4487, 10, -4 }, { 10231, 10, -4 }, { -236, 10, -4 }, { 22829, 10, -4 }, { 29827, 10, -4 }, { -18695, 10, -4 }, { -8452, 10, -4 }, { -2182, 10, -3 }, { 17476, 10, -4 }, { -19848, 10, -4 }, { 21713, 10, -4 }, { -23316, 10, -4 }, { -2122, 10, -3 }, { 19871, 10, -4 }, { 17781, 10, -4 }, { 1268, 10, -3 }, { 14685, 10, -4 }, { -10533, 10, -4 }, { -21177, 10, -4 }, { -7006, 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 "00023C8A00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 682007, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 30527, 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 { "10169797 241 16958723001937144667", "10764073 3 15119898312502959347", "10940486 97 17628637750017724247", "11101153 10 18263937682351049420", "11640471 11 17826233991264653040", "12553582 1 18337657733063530443", "12788726 201 18334007281154570858", "13134695 92 18193843875787345439", "13540713 5 17824251606381213906", "13583140 156 17630582567692689474", "13590594 115 18337963393528001833", "14068700 675 18334009532160038870", "14251757 5 18337101277479832661", "14347332 77 18411417276912545214", "14713325 29 18199754648165832838", "14955137 171 18193566781561907595", "15219462 58 17836882851705748722", "15842332 3 17679006107229472330", "16087824 20 18338235948264300989", "1813 80 18200883996931661119", "18222031 100 18270955873049238959", "200 152 18113338634944791782", "20600515 1 17844825860642855703", "20775438 99 17184451665525620327", "21033648 29 9510912396842429030", "21120745 212 18409174306992282429", "21285901 2 17917164848037324487", "21304303 172 18273219699277086217", "21426921 1 18339080393755957836", "22182313 1 17702075076909002744", "22849341 161 18269008646931153675", "23402539 116 18334020492589809530", "23557571 272 18341894078329178358", "23558518 356 18116441331993444658", "23598288 3 18194389014063523370", "266924 1 17968650510989814850", "283562 15 18334574629302046738", "4409770 3 18338513020287032117", "5486654 2 18195237824793711125", "59755656 520 18048879589408839148", "6442390 28 17624998040333777977", "70251023 43 18410859897288652578", "7164475 11 18335985285651149990", "77188 2 18268147737552692013" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 4708, 10, -1 }, { 984, 10, -2 }, { 461, 10, -2 }, { 152, 10, -2 }, { 651, 10, -2 }, { 668, 10, -2 }, { 37, 10, -2 }, { -1223, 10, -2 }, { -27, 10, -1 }, { -772, 10, -2 }, { -15, 10, -2 }, { 7, 10, -2 }, { -15, 10, -2 }, { -34, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 1015561, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2633, 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 "2012.02.08" }, value ivec { 1, 7, 6, 4, 10, 2, 3, 9, 5, 8 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "29", "1 -0.19", "10 -0.14", "11 0.42", "12 0.27", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 0.07", "19 -0.15", "2 -0.56", "20 -0.15", "21 0.19", "22 0.27", "23 0.27", "24 0.48", "3 -0.81", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.56", "5 0.57", "7 -0.14", "8 -0.14" } }, { 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 { 56, 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 { "6", "1 2 acceptor", "1 3 cation", "1 4 acceptor", "5 2 5 7 8 11 rings", "6 10 15 16 19 20 21 rings", "6 7 8 13 14 17 18 rings" } } }, count { heavy-atom 24, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }