PC-Compounds ::= { { id { id cid 51361444 }, 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 }, element { o, o, o, o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 5, 6, 7, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 19, 20, 20, 20, 21, 21, 21, 22, 22, 23, 24, 24, 24, 26, 26, 27, 28, 28, 28 }, aid2 { 11, 52, 15, 27, 19, 25, 55, 25, 27, 8, 10, 15, 20, 9, 16, 29, 11, 13, 19, 12, 14, 30, 12, 31, 32, 33, 17, 34, 35, 21, 24, 25, 22, 36, 18, 37, 38, 18, 23, 39, 40, 41, 23, 42, 43, 44, 22, 45, 46, 47, 48, 26, 49, 50, 51, 53, 54, 28, 56, 57, 58 }, order { single, single, single, single, double, 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, 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 } }, stereo { tetrahedral { center 7, above 8, top 10, bottom 15, below 20, parity clockwise, type tetrahedral }, tetrahedral { center 8, above 7, top 9, bottom 16, below 29, parity clockwise, type tetrahedral }, tetrahedral { center 9, above 8, top 11, bottom 13, below 19, parity clockwise, type tetrahedral }, tetrahedral { center 10, above 7, top 14, bottom 12, below 30, parity counterclockwise, type tetrahedral }, tetrahedral { center 11, above 1, top 12, bottom 9, below 31, parity counterclockwise, type tetrahedral }, tetrahedral { center 14, above 10, top 24, bottom 21, below 25, parity counterclockwise, type tetrahedral }, tetrahedral { center 15, above 2, top 22, bottom 7, below 36, parity counterclockwise, type tetrahedral }, tetrahedral { center 17, above 13, top 18, bottom 23, below 39, parity clockwise, 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 }, conformers { { x { { -10923, 10, -4 }, { 12158, 10, -4 }, { -34724, 10, -4 }, { 23769, 10, -4 }, { 39086, 10, -4 }, { 17133, 10, -4 }, { 6092, 10, -4 }, { -9337, 10, -4 }, { -18362, 10, -4 }, { 11236, 10, -4 }, { -11924, 10, -4 }, { 2237, 10, -4 }, { -23491, 10, -4 }, { 26555, 10, -4 }, { 14888, 10, -4 }, { -16518, 10, -4 }, { -3334, 10, -3 }, { -25443, 10, -4 }, { -31916, 10, -4 }, { 7855, 10, -4 }, { 34501, 10, -4 }, { 29981, 10, -4 }, { -41246, 10, -4 }, { 30956, 10, -4 }, { 30675, 10, -4 }, { -54088, 10, -4 }, { 1369, 10, -3 }, { 10502, 10, -4 }, { -8998, 10, -4 }, { 9913, 10, -4 }, { -17971, 10, -4 }, { 1598, 10, -4 }, { 6139, 10, -4 }, { -28753, 10, -4 }, { -15678, 10, -4 }, { 1246, 10, -3 }, { -22948, 10, -4 }, { -9677, 10, -4 }, { -39516, 10, -4 }, { -32344, 10, -4 }, { -19249, 10, -4 }, { 18255, 10, -4 }, { 4307, 10, -4 }, { 2643, 10, -4 }, { 33413, 10, -4 }, { 45247, 10, -4 }, { 33142, 10, -4 }, { 35388, 10, -4 }, { 41885, 10, -4 }, { 27047, 10, -4 }, { 27777, 10, -4 }, { -19941, 10, -4 }, { -60378, 10, -4 }, { -58617, 10, -4 }, { 26292, 10, -4 }, { 52, 10, -4 }, { 12043, 10, -4 }, { 17153, 10, -4 } }, y { { -20361, 10, -4 }, { 25815, 10, -4 }, { -6466, 10, -4 }, { -28698, 10, -4 }, { -1196, 10, -3 }, { 3739, 10, -3 }, { 1708, 10, -4 }, { 3881, 10, -4 }, { -8966, 10, -4 }, { -11476, 10, -4 }, { -21457, 10, -4 }, { -23637, 10, -4 }, { -11688, 10, -4 }, { -14297, 10, -4 }, { 1347, 10, -3 }, { 15981, 10, -4 }, { -284, 10, -4 }, { 12751, 10, -4 }, { -568, 10, -3 }, { 126, 10, -3 }, { -202, 10, -3 }, { 11088, 10, -4 }, { -644, 10, -4 }, { -26312, 10, -4 }, { -17895, 10, -4 }, { 2254, 10, -4 }, { 37046, 10, -4 }, { 49198, 10, -4 }, { 6569, 10, -4 }, { -9561, 10, -4 }, { -30378, 10, -4 }, { -25682, 10, -4 }, { -3263, 10, -3 }, { -21332, 10, -4 }, { -12018, 10, -4 }, { 14316, 10, -4 }, { 20621, 10, -4 }, { 23926, 10, -4 }, { -2173, 10, -4 }, { 21128, 10, -4 }, { 12145, 10, -4 }, { 2323, 10, -4 }, { -8056, 10, -4 }, { 9497, 10, -4 }, { -1131, 10, -4 }, { -3301, 10, -4 }, { 11741, 10, -4 }, { 19279, 10, -4 }, { -2731, 10, -3 }, { -35917, 10, -4 }, { -25023, 10, -4 }, { -20495, 10, -4 }, { 5656, 10, -4 }, { 1327, 10, -4 }, { -31186, 10, -4 }, { 48888, 10, -4 }, { 58161, 10, -4 }, { 49691, 10, -4 } }, z { { -21609, 10, -4 }, { 2755, 10, -4 }, { -19647, 10, -4 }, { 14531, 10, -4 }, { 1672, 10, -3 }, { -16608, 10, -4 }, { 1888, 10, -4 }, { -2031, 10, -4 }, { -1305, 10, -4 }, { -5203, 10, -4 }, { -7379, 10, -4 }, { -207, 10, -3 }, { 13028, 10, -4 }, { -3911, 10, -4 }, { -3811, 10, -4 }, { 4788, 10, -4 }, { 15483, 10, -4 }, { 16913, 10, -4 }, { -78, 10, -2 }, { 1725, 10, -3 }, { -8788, 10, -4 }, { -2577, 10, -4 }, { 2729, 10, -4 }, { -12554, 10, -4 }, { 10135, 10, -4 }, { 644, 10, -4 }, { -4872, 10, -4 }, { 3299, 10, -4 }, { -12715, 10, -4 }, { -15975, 10, -4 }, { -5354, 10, -4 }, { 864, 10, -3 }, { -6924, 10, -4 }, { 13553, 10, -4 }, { 20611, 10, -4 }, { -14499, 10, -4 }, { -283, 10, -3 }, { 77, 10, -2 }, { 2432, 10, -3 }, { 18532, 10, -4 }, { 25936, 10, -4 }, { 20357, 10, -4 }, { 21653, 10, -4 }, { 22182, 10, -4 }, { -19687, 10, -4 }, { -6941, 10, -4 }, { 7892, 10, -4 }, { -7493, 10, -4 }, { -12562, 10, -4 }, { -9056, 10, -4 }, { -22963, 10, -4 }, { -25229, 10, -4 }, { 88, 10, -2 }, { -9165, 10, -4 }, { 23677, 10, -4 }, { 648, 10, -3 }, { -2778, 10, -4 }, { 11957, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.09.21" }, value sval "030FB6A400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1095582, 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 { 50837, 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 { "10863032 1 18188496886243420123", "1100329 8 18266463303055717864", "11578080 2 17700673087650980568", "11582403 64 16236118381078587653", "12160290 23 17615123283359940508", "12553582 1 18337679620073705538", "12633257 1 18188788140807871251", "12788726 201 18118126866513008722", "13134695 92 18333446525960546756", "13140716 1 18049442848694851080", "13224815 77 18200876179832693435", "133893 2 17974260399602887110", "13583140 156 18114472253034316899", "13681431 1 18409736161960891904", "13911987 19 17825420507663894494", "13965767 371 17481719554314038674", "14022347 108 18266192646896248446", "14223421 5 17900555763064262115", "14713325 29 16676140881694365004", "14955137 171 18267043776575745226", "15463212 79 17111552948980696616", "16728300 4 13279301227258296506", "16945 1 18342465875720173990", "17349148 13 18059853939947003583", "17980427 23 17986650757819153620", "1813 80 18339927000223702874", "192875 21 18342172237643721715", "20600515 1 18201998816070832062", "20739085 24 18126310578344074569", "20905425 154 17621604908294647287", "22149856 69 17274559698013555451", "2255824 54 18339086020073769532", "2334 1 18339647745882195300", "23558518 356 17617096245348649396", "23559900 14 18341054102937458497", "2748010 2 16467565084439815908", "34934 24 18412546548125420414", "474 4 18192433188983230080", "81228 2 17903919950865142776", "90316 7 18121219774998605208", "9981440 41 17620749926493066928" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 54101, 10, -2 }, { 707, 10, -2 }, { 427, 10, -2 }, { 163, 10, -2 }, { 513, 10, -2 }, { 579, 10, -2 }, { -7, 10, -2 }, { -208, 10, -2 }, { -37, 10, -2 }, { -41, 10, -1 }, { 81, 10, -2 }, { 11, 10, -2 }, { -5, 10, -1 }, { -118, 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 { 1169303, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 292, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.09.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.09.21" }, value ivec { 1, 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 { "21", "1 -0.68", "11 0.28", "14 0.06", "15 0.28", "17 0.14", "19 0.49", "2 -0.43", "23 -0.12", "25 0.66", "26 -0.3", "27 0.66", "28 0.06", "3 -0.57", "4 -0.65", "5 -0.57", "52 0.4", "53 0.15", "54 0.15", "55 0.5", "6 -0.57", "9 0.06" } }, { 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 { 48, 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 1 acceptor", "1 1 donor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "3 4 5 25 anion", "6 7 10 14 15 21 22 rings", "6 7 8 9 10 11 12 rings", "8 8 9 13 16 17 18 19 23 rings" } } }, count { heavy-atom 28, atom-chiral 8, atom-chiral-def 8, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }