PC-Compounds ::= { { id { id cid 67025077 }, 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 }, element { 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 3, 4, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 18, 19, 19, 19, 20, 21, 22, 22, 22 }, aid2 { 4, 17, 20, 21, 4, 5, 7, 6, 8, 15, 9, 11, 10, 13, 12, 20, 16, 19, 12, 23, 14, 24, 25, 17, 26, 18, 22, 21, 27, 18, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38 }, order { double, single, double, single, single, single, double, single, double, single, double, single, single, single, single, single, single, single, double, single, double, single, single, double, single, single, single, double, single, double, single, single, 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 }, conformers { { x { { -5673, 10, -4 }, { 20447, 10, -4 }, { 10263, 10, -4 }, { -2678, 10, -4 }, { 1328, 10, -3 }, { -15146, 10, -4 }, { 20785, 10, -4 }, { 26796, 10, -4 }, { -20619, 10, -4 }, { 34036, 10, -4 }, { -21723, 10, -4 }, { 37019, 10, -4 }, { 17937, 10, -4 }, { -33775, 10, -4 }, { 3602, 10, -4 }, { -32669, 10, -4 }, { 4734, 10, -4 }, { -39247, 10, -4 }, { -13856, 10, -4 }, { 29686, 10, -4 }, { 7619, 10, -4 }, { -40818, 10, -4 }, { 42237, 10, -4 }, { -17513, 10, -4 }, { 47438, 10, -4 }, { 25825, 10, -4 }, { -7015, 10, -4 }, { -37079, 10, -4 }, { 2144, 10, -4 }, { -48639, 10, -4 }, { -4033, 10, -4 }, { -127, 10, -2 }, { -19648, 10, -4 }, { 3993, 10, -3 }, { 309, 10, -4 }, { -47217, 10, -4 }, { -33657, 10, -4 }, { -47038, 10, -4 } }, y { { -25822, 10, -4 }, { 34416, 10, -4 }, { -7114, 10, -4 }, { -12631, 10, -4 }, { 6915, 10, -4 }, { -5415, 10, -4 }, { -1648, 10, -3 }, { 11014, 10, -4 }, { -268, 10, -3 }, { -12022, 10, -4 }, { -1193, 10, -4 }, { 1552, 10, -4 }, { -30166, 10, -4 }, { 5761, 10, -4 }, { 17098, 10, -4 }, { 4276, 10, -4 }, { -34254, 10, -4 }, { 8497, 10, -4 }, { -7036, 10, -4 }, { 24661, 10, -4 }, { 3037, 10, -3 }, { 10252, 10, -4 }, { -19105, 10, -4 }, { -3317, 10, -4 }, { 4659, 10, -4 }, { -37564, 10, -4 }, { 15873, 10, -4 }, { 6497, 10, -4 }, { -44773, 10, -4 }, { 1389, 10, -3 }, { -2304, 10, -4 }, { -17921, 10, -4 }, { -4259, 10, -4 }, { 28276, 10, -4 }, { 38329, 10, -4 }, { 2229, 10, -4 }, { 13053, 10, -4 }, { 19056, 10, -4 } }, z { { 1377, 10, -4 }, { -1253, 10, -4 }, { 1062, 10, -4 }, { 642, 10, -4 }, { 26, 10, -3 }, { -641, 10, -4 }, { 2376, 10, -4 }, { 803, 10, -4 }, { -13176, 10, -4 }, { 2885, 10, -4 }, { 10912, 10, -4 }, { 2108, 10, -4 }, { 3157, 10, -4 }, { 9929, 10, -4 }, { -1057, 10, -4 }, { -1416, 10, -3 }, { 2616, 10, -4 }, { -2607, 10, -4 }, { -2578, 10, -3 }, { 12, 10, -4 }, { -1753, 10, -4 }, { 22285, 10, -4 }, { 3894, 10, -4 }, { 2072, 10, -3 }, { 2533, 10, -4 }, { 4166, 10, -4 }, { -1616, 10, -4 }, { -23841, 10, -4 }, { 3188, 10, -4 }, { -3505, 10, -4 }, { -26756, 10, -4 }, { -26005, 10, -4 }, { -34657, 10, -4 }, { 387, 10, -4 }, { -2766, 10, -4 }, { 26089, 10, -4 }, { 30086, 10, -4 }, { 2034, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "03FEB8B500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 883152, 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 { 30499, 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 { "10165383 225 17971782057317782172", "10411042 1 17761489192843899291", "104564 63 17979355257492364356", "10906281 52 18342187700169734300", "10967382 1 18337667525619886290", "1100329 8 18408882975708796562", "11640471 11 17846784000910455305", "12173636 292 17979921836403240805", "12236239 1 17846208917858947855", "12553582 1 18266177228063674610", "12633257 1 18113909238497845299", "13009979 54 17702934830303431623", "13140716 1 18336824307765514474", "13583140 156 18336270051105312303", "14178342 30 17978783846659429968", "14790565 3 18337689550518901876", "16945 1 18409159987866378738", "1813 80 17625548891042832910", "18219364 16 18259977201989622197", "19930381 70 18335695074842697933", "20510252 161 17042323311813009368", "20739085 24 18263098646987727568", "21041028 32 17904482896333705690", "21524375 3 18130232661217463121", "21639500 275 18336814334413687463", "21756936 100 17985845953735896432", "22907989 373 17109026267201938380", "23175994 123 18117843196343889935", "23184049 59 18412267203051523048", "2334 1 18048874392862076106", "23598291 2 18059568066643875943", "238 59 17756097385357373783", "25 1 18334849511429786534", "2748010 2 18192713564975586694", "350125 39 18119815969359689618", "3886686 26 17763142086070574160", "4409770 3 14672061437179112887", "474 4 18412823594690123163", "77492 1 17846206714424829887", "81228 2 16677222199428965250", "8272917 22 18339646629565036807", "84936 182 18130213981988345240", "9981440 41 16908874413192583304" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 44279, 10, -2 }, { 635, 10, -2 }, { 359, 10, -2 }, { 145, 10, -2 }, { 304, 10, -2 }, { 8, 10, -2 }, { 41, 10, -2 }, { 204, 10, -2 }, { -155, 10, -2 }, { -335, 10, -2 }, { -22, 10, -2 }, { 208, 10, -2 }, { -4, 10, -2 }, { -73, 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 { 1004492, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2295, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, 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 { "27", "1 -0.62", "10 -0.15", "11 -0.15", "12 -0.15", "13 -0.15", "14 -0.14", "15 -0.15", "16 -0.15", "17 0.16", "18 -0.15", "19 0.14", "2 -0.62", "20 0.16", "21 0.16", "22 0.14", "23 0.15", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "30 0.15", "34 0.15", "35 0.15", "4 0.31", "9 -0.14" } }, { 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 { 1, 10, 0 } }, { 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 1 acceptor", "1 2 acceptor", "6 1 3 4 7 13 17 rings", "6 2 5 8 15 20 21 rings", "6 3 5 7 8 10 12 rings", "6 6 9 11 14 16 18 rings" } } }, count { heavy-atom 22, 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 1 } } }