PC-Compound ::= { id { id cid 53301934 }, 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 }, element { s, s, o, o, o, o, o, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 5, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 21, 22, 22, 23, 23, 24, 24, 25, 26, 26, 27, 28, 28, 28 }, aid2 { 13, 18, 20, 10, 14, 19, 40, 19, 21, 25, 28, 18, 20, 39, 20, 21, 41, 11, 15, 16, 12, 29, 30, 13, 17, 14, 31, 32, 34, 37, 38, 33, 35, 36, 18, 19, 22, 23, 24, 25, 42, 26, 43, 27, 27, 44, 45, 46, 47, 48 }, order { single, single, double, single, single, single, single, double, double, 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, double, single, single, double, single, single, single, double, single, double, 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 }, conformers { { x { { -22124, 10, -4 }, { 7121, 10, -4 }, { -61273, 10, -4 }, { -29191, 10, -4 }, { -10108, 10, -4 }, { 20357, 10, -4 }, { 71978, 10, -4 }, { -1054, 10, -4 }, { 2236, 10, -3 }, { -62241, 10, -4 }, { -50026, 10, -4 }, { -37361, 10, -4 }, { -37656, 10, -4 }, { -50096, 10, -4 }, { -63734, 10, -4 }, { -75006, 10, -4 }, { -24017, 10, -4 }, { -14732, 10, -4 }, { -20263, 10, -4 }, { 9111, 10, -4 }, { 27224, 10, -4 }, { 41998, 10, -4 }, { 50146, 10, -4 }, { 47732, 10, -4 }, { 64025, 10, -4 }, { 61611, 10, -4 }, { 69758, 10, -4 }, { 6546, 10, -3 }, { -51094, 10, -4 }, { -49626, 10, -4 }, { -51975, 10, -4 }, { -49511, 10, -4 }, { -74636, 10, -4 }, { -65853, 10, -4 }, { -76515, 10, -4 }, { -83811, 10, -4 }, { -54702, 10, -4 }, { -71872, 10, -4 }, { 251, 10, -3 }, { -26467, 10, -4 }, { 2913, 10, -3 }, { 45506, 10, -4 }, { 41561, 10, -4 }, { 66076, 10, -4 }, { 80563, 10, -4 }, { 73301, 10, -4 }, { 59423, 10, -4 }, { 59699, 10, -4 } }, y { { 17786, 10, -4 }, { 29469, 10, -4 }, { 13151, 10, -4 }, { -22665, 10, -4 }, { -24754, 10, -4 }, { -14663, 10, -4 }, { 11297, 10, -4 }, { 325, 10, -3 }, { 8384, 10, -4 }, { -1237, 10, -4 }, { -7751, 10, -4 }, { -813, 10, -4 }, { 11735, 10, -4 }, { 19193, 10, -4 }, { -5865, 10, -4 }, { -5045, 10, -4 }, { -5502, 10, -4 }, { 3641, 10, -4 }, { -18177, 10, -4 }, { 13097, 10, -4 }, { -4607, 10, -4 }, { -5801, 10, -4 }, { 3421, 10, -4 }, { -16147, 10, -4 }, { 2299, 10, -4 }, { -17271, 10, -4 }, { -8047, 10, -4 }, { 21622, 10, -4 }, { -6778, 10, -4 }, { -18436, 10, -4 }, { 19228, 10, -4 }, { 29587, 10, -4 }, { -1391, 10, -4 }, { -16597, 10, -4 }, { -15888, 10, -4 }, { -394, 10, -4 }, { -3987, 10, -4 }, { -449, 10, -4 }, { -6227, 10, -4 }, { -31299, 10, -4 }, { 15922, 10, -4 }, { 11037, 10, -4 }, { -23406, 10, -4 }, { -25319, 10, -4 }, { -8971, 10, -4 }, { 27936, 10, -4 }, { 28051, 10, -4 }, { 17557, 10, -4 } }, z { { 7383, 10, -4 }, { -3159, 10, -4 }, { 634, 10, -4 }, { -18443, 10, -4 }, { -627, 10, -3 }, { 4673, 10, -4 }, { -8137, 10, -4 }, { 1408, 10, -4 }, { 932, 10, -4 }, { 151, 10, -3 }, { -5474, 10, -4 }, { -1665, 10, -4 }, { 4026, 10, -4 }, { 7385, 10, -4 }, { 16091, 10, -4 }, { -6114, 10, -4 }, { -3378, 10, -4 }, { 1131, 10, -4 }, { -9123, 10, -4 }, { -46, 10, -4 }, { 3134, 10, -4 }, { 4011, 10, -4 }, { -2559, 10, -4 }, { 11407, 10, -4 }, { -1732, 10, -4 }, { 12231, 10, -4 }, { 5664, 10, -4 }, { -1552, 10, -3 }, { -1636, 10, -3 }, { -3071, 10, -4 }, { 18171, 10, -4 }, { 4, 10, -1 }, { -16443, 10, -4 }, { 16657, 10, -4 }, { -6321, 10, -4 }, { -153, 10, -3 }, { 21984, 10, -4 }, { 21045, 10, -4 }, { 44, 10, -3 }, { -22222, 10, -4 }, { 321, 10, -4 }, { -8689, 10, -4 }, { 16637, 10, -4 }, { 17997, 10, -4 }, { 6347, 10, -4 }, { -19828, 10, -4 }, { -9023, 10, -4 }, { -23903, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "032D52AE00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1043673, 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 { 66124, 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 { "10050765 1 17984694782325503177", "10299344 5 18410293609691643018", "10595046 47 18334576798682368416", "10906281 52 18339938051332804498", "10939801 23 18412263973938171572", "11315181 36 18187367632526061065", "11524674 6 16558744620383265759", "11578080 2 12030969979861994251", "12236239 1 18334576819597827680", "12516196 113 18410009927497855552", "12596602 18 17967817128151160025", "12616971 3 18187076240311647162", "12838862 33 18270379634318784553", "13533116 47 17023180463019288674", "13782708 43 15285937878068717280", "14068700 675 18131064952649219737", "14251764 18 18411418410092145605", "14840074 17 18187366528165435364", "14849402 71 18335147543437572425", "14866123 147 18271519905756704559", "15021287 119 18334015004085725157", "15183329 4 18272089404769445117", "15276724 80 18114180813660010084", "15419008 47 14707206626359990110", "15461852 350 17346871248829525549", "15537594 2 18409162221165178066", "15685185 35 17534642687968153868", "15849732 13 18408041810215691709", "16110190 28 18410012121840599484", "18681886 176 18343292687559033713", "19319366 153 17967245391349499930", "20157964 124 17749109998597100872", "20511986 3 18334847312881394884", "21267235 1 18411703179382703465", "21781055 127 16987464000027146713", "23522609 53 18267047019050259496", "23559900 14 17774428503329645576", "23622692 88 18273494589441321125", "3004659 81 18343584057945325560", "3178227 256 18336839649494178011", "335352 9 18343860035938624773", "3383291 50 18342174484128726971", "34797466 226 16845574245092705544", "350125 39 18412824677370482993", "397830 11 16055733516916625762", "4017518 198 17346883351219191686", "4073 2 17676494998754572674", "4098825 35 17603299332561599413", "4325135 7 18407761439715547484", "5104073 3 17987516077807463827", "5265222 85 17988081218041062414", "54039377 194 18263642871574925834", "559249 180 18411976932577934537", "6328613 192 18411984693336360260", "7226269 152 17418094300192319977", "999808 66 17895204311571023459" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 54462, 10, -2 }, { 2154, 10, -2 }, { 248, 10, -2 }, { 116, 10, -2 }, { 993, 10, -2 }, { 64, 10, -2 }, { -1, 10, -1 }, { -103, 10, -2 }, { 68, 10, -2 }, { 96, 10, -2 }, { -4, 10, -1 }, { -7, 10, -2 }, { -29, 10, -2 }, { -299, 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 { 114304, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3094, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 26, 19, 50, 29, 15, 38, 45, 43, 34, 21, 52, 47, 39, 5, 7, 27, 46, 9, 2, 20, 11, 22, 49, 41, 16, 40, 51, 37, 30, 31, 12, 17, 8, 18, 35, 28, 25, 3, 6, 42, 32, 13, 14, 24, 23, 44, 33, 53, 48, 4, 10, 36 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value slist { "33", "1 -0.08", "10 0.28", "11 0.18", "12 -0.18", "13 -0.14", "14 0.46", "17 -0.09", "18 0.1", "19 0.81", "2 -0.38", "20 0.5", "21 0.54", "22 0.09", "23 -0.15", "24 -0.15", "25 0.08", "26 -0.15", "27 -0.15", "28 0.28", "3 -0.56", "39 0.37", "4 -0.65", "40 0.5", "41 0.37", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "5 -0.57", "6 -0.57", "7 -0.36", "8 -0.49", "9 -0.49" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value fval { 78, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.05.21" }, value slist { "13", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 8 donor", "1 9 donor", "3 10 15 16 hydrophobe", "3 4 5 19 anion", "5 1 12 13 17 18 rings", "6 22 23 24 25 26 27 rings", "6 3 10 11 12 13 14 rings" } } }, count { heavy-atom 28, 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 11 } }