PC-Compounds ::= { { id { id cid 2204942 }, 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 { s, s, o, o, o, o, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 5, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 16, 16, 16, 17, 17, 21, 21, 21, 22, 23, 24, 24, 25, 25, 26 }, aid2 { 15, 18, 20, 19, 21, 19, 23, 26, 22, 18, 20, 37, 9, 20, 38, 22, 42, 11, 12, 16, 27, 13, 28, 29, 15, 30, 31, 14, 32, 33, 15, 17, 34, 35, 36, 18, 19, 39, 40, 41, 23, 24, 25, 43, 26, 44, 45 }, order { single, single, double, single, single, double, single, single, double, 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, double, single, single, single, single, single, double, single, single, double, single, single } }, stereo { tetrahedral { center 10, above 11, top 16, bottom 12, below 27, 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 { { -23349, 10, -4 }, { -762, 10, -4 }, { 5741, 10, -4 }, { -7409, 10, -4 }, { 44599, 10, -4 }, { 32279, 10, -4 }, { 2214, 10, -4 }, { 21361, 10, -4 }, { 29143, 10, -4 }, { -56928, 10, -4 }, { -51764, 10, -4 }, { -49426, 10, -4 }, { -36839, 10, -4 }, { -28829, 10, -4 }, { -34705, 10, -4 }, { -71977, 10, -4 }, { -14634, 10, -4 }, { -10333, 10, -4 }, { -5512, 10, -4 }, { 7531, 10, -4 }, { 15597, 10, -4 }, { 34177, 10, -4 }, { 42598, 10, -4 }, { 49142, 10, -4 }, { 55578, 10, -4 }, { 52508, 10, -4 }, { -55067, 10, -4 }, { -57468, 10, -4 }, { -5333, 10, -3 }, { -5303, 10, -3 }, { -51509, 10, -4 }, { -35641, 10, -4 }, { -3315, 10, -3 }, { -7448, 10, -3 }, { -77377, 10, -4 }, { -7566, 10, -3 }, { 9442, 10, -4 }, { 26265, 10, -4 }, { 22824, 10, -4 }, { 20705, 10, -4 }, { 10987, 10, -4 }, { 30851, 10, -4 }, { 49283, 10, -4 }, { 61685, 10, -4 }, { 55021, 10, -4 } }, y { { -18889, 10, -4 }, { -40866, 10, -4 }, { 13698, 10, -4 }, { 2737, 10, -3 }, { 6417, 10, -4 }, { -14593, 10, -4 }, { -13121, 10, -4 }, { -2705, 10, -3 }, { -15732, 10, -4 }, { 3767, 10, -4 }, { 16368, 10, -4 }, { -8876, 10, -4 }, { 18803, 10, -4 }, { 6226, 10, -4 }, { -6277, 10, -4 }, { 2122, 10, -4 }, { 5287, 10, -4 }, { -7785, 10, -4 }, { 16449, 10, -4 }, { -26334, 10, -4 }, { 24028, 10, -4 }, { -10201, 10, -4 }, { 1897, 10, -4 }, { 9894, 10, -4 }, { 19976, 10, -4 }, { 17422, 10, -4 }, { 5062, 10, -4 }, { 25199, 10, -4 }, { 15216, 10, -4 }, { -11845, 10, -4 }, { -17168, 10, -4 }, { 22736, 10, -4 }, { 26433, 10, -4 }, { 973, 10, -4 }, { 10849, 10, -4 }, { -6703, 10, -4 }, { -5989, 10, -4 }, { -3592, 10, -3 }, { 21046, 10, -4 }, { 25247, 10, -4 }, { 3345, 10, -3 }, { -12025, 10, -4 }, { 8657, 10, -4 }, { 28093, 10, -4 }, { 22238, 10, -4 } }, z { { -1207, 10, -4 }, { -2627, 10, -4 }, { -8826, 10, -4 }, { 4214, 10, -4 }, { -8609, 10, -4 }, { 17165, 10, -4 }, { -3077, 10, -4 }, { -4877, 10, -4 }, { -5761, 10, -4 }, { 58, 10, -2 }, { -1484, 10, -4 }, { 1021, 10, -4 }, { 1272, 10, -4 }, { 31, 10, -4 }, { 163, 10, -4 }, { 3792, 10, -4 }, { -1135, 10, -4 }, { -1904, 10, -4 }, { -1459, 10, -4 }, { -3596, 10, -4 }, { -9884, 10, -4 }, { 5852, 10, -4 }, { 4048, 10, -4 }, { 13127, 10, -4 }, { 5561, 10, -4 }, { -7601, 10, -4 }, { 16553, 10, -4 }, { 1633, 10, -4 }, { -12293, 10, -4 }, { -8913, 10, -4 }, { 789, 10, -3 }, { 11442, 10, -4 }, { -5676, 10, -4 }, { -6809, 10, -4 }, { 7613, 10, -4 }, { 9128, 10, -4 }, { -3678, 10, -4 }, { -5309, 10, -4 }, { -17511, 10, -4 }, { -298, 10, -4 }, { -12999, 10, -4 }, { -1505, 10, -3 }, { 23862, 10, -4 }, { 9241, 10, -4 }, { -16936, 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 "0021A50E00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 57947, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 52372, 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 { "10493431 412 18412260670527727934", "10498660 4 18413672418109799724", "10906281 52 18336561464330533803", "1100329 8 18193838378076219028", "11112241 14 16843584205822924024", "11513181 2 18130791161448285974", "11578080 2 16951954056278830981", "12422481 6 17676766461946498429", "12788726 201 17988928829642373440", "12838862 33 18338782516373568388", "1361 2 18409450288605152994", "14020679 6 17604433023538727571", "14117953 113 18336823083742091804", "14341114 328 17895187840223658834", "14617045 38 18341897402291104048", "14787075 74 18201712964305980611", "14790565 3 18412266133710531553", "14840074 17 18040720307235565764", "15196674 1 18410573963761153686", "15297060 5 18201443627276243914", "15927050 60 17765154255914485212", "1813 80 16950286186975534021", "20642791 178 18117285963028791749", "20775438 99 17323761528099066109", "21033648 29 18058720437794683618", "21792934 111 18265041458300646697", "21859007 373 17387118790291270773", "23559900 14 17979914912974378231", "34797466 226 17632865213385994389", "34934 24 18413669119359087087", "350125 39 18410293636300463685", "3680242 22 18333450915432967282", "4093350 32 17274835605936268263", "44154327 71 18409165507126084030", "5104073 3 18335988549915810371", "5486654 2 18341055198164908748", "59755656 215 18411139138945646797", "7064713 232 18339633525693975144", "7808743 9 18268424810493580578" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 50435, 10, -2 }, { 1392, 10, -2 }, { 364, 10, -2 }, { 96, 10, -2 }, { 498, 10, -2 }, { 277, 10, -2 }, { 15, 10, -2 }, { -739, 10, -2 }, { 282, 10, -2 }, { -149, 10, -2 }, { -52, 10, -2 }, { -97, 10, -2 }, { -8, 10, -2 }, { -28, 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 { 1049766, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2889, 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, 44, 63, 20, 32, 90, 45, 57, 96, 74, 82, 97, 76, 77, 105, 89, 64, 55, 87, 58, 13, 91, 85, 24, 80, 73, 48, 92, 59, 49, 94, 75, 104, 62, 71, 83, 66, 95, 27, 67, 60, 22, 36, 43, 28, 79, 100, 65, 35, 51, 9, 33, 101, 56, 16, 84, 61, 37, 47, 72, 26, 54, 19, 3, 11, 106, 29, 69, 78, 98, 46, 10, 25, 99, 103, 38, 34, 4, 102, 68, 21, 7, 107, 5, 40, 88, 86, 93, 6, 39, 12, 52, 30, 70, 50, 17, 81, 8, 31, 14, 42, 18, 53, 23, 2, 41, 15 } } } } }, 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 -0.08", "12 0.18", "13 0.18", "14 -0.18", "15 -0.14", "17 -0.09", "18 0.1", "19 0.81", "2 -0.38", "20 0.5", "21 0.28", "22 0.71", "23 0.05", "24 -0.15", "25 -0.15", "26 -0.01", "3 -0.43", "37 0.37", "38 0.37", "4 -0.57", "42 0.37", "43 0.15", "44 0.15", "45 0.15", "5 -0.28", "6 -0.57", "7 -0.49", "8 -0.43", "9 -0.43" } }, { 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 { "10", "1 2 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 donor", "1 8 donor", "1 9 donor", "5 1 14 15 17 18 rings", "5 5 23 24 25 26 rings", "6 10 11 12 13 14 15 rings" } } }, count { heavy-atom 26, 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 14 } } }