PC-Compounds ::= { { id { id cid 2356467 }, 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 }, element { o, o, o, o, o, n, n, n, 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, 1, 2, 2, 3, 3, 4, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 15, 16, 17, 18, 18, 19, 19, 19, 20, 20, 20, 21, 22, 23, 23, 24, 25, 26, 26, 26 }, aid2 { 14, 19, 15, 20, 18, 21, 17, 21, 11, 17, 33, 22, 25, 23, 24, 10, 11, 27, 28, 12, 13, 29, 30, 14, 31, 16, 32, 15, 16, 34, 18, 35, 36, 37, 38, 39, 40, 41, 42, 22, 24, 25, 26, 43, 44, 45, 46, 47 }, order { single, single, single, single, single, single, double, double, single, single, single, double, single, single, double, single, single, single, single, double, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, 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 }, conformers { { x { { -34762, 10, -4 }, { -60655, 10, -4 }, { 22697, 10, -4 }, { 7385, 10, -4 }, { 26769, 10, -4 }, { -10811, 10, -4 }, { 46558, 10, -4 }, { 65921, 10, -4 }, { -28197, 10, -4 }, { -36822, 10, -4 }, { -19979, 10, -4 }, { -31804, 10, -4 }, { -49816, 10, -4 }, { -39777, 10, -4 }, { -52771, 10, -4 }, { -5779, 10, -3 }, { 2165, 10, -4 }, { 9475, 10, -4 }, { -21395, 10, -4 }, { -73809, 10, -4 }, { 30379, 10, -4 }, { 44006, 10, -4 }, { 68473, 10, -4 }, { 53517, 10, -4 }, { 58963, 10, -4 }, { 82079, 10, -4 }, { -21563, 10, -4 }, { -34555, 10, -4 }, { -14284, 10, -4 }, { -26505, 10, -4 }, { -21652, 10, -4 }, { -5382, 10, -3 }, { -14155, 10, -4 }, { -67771, 10, -4 }, { 4031, 10, -4 }, { 9608, 10, -4 }, { -20434, 10, -4 }, { -14195, 10, -4 }, { -19052, 10, -4 }, { -78658, 10, -4 }, { -79829, 10, -4 }, { -73595, 10, -4 }, { 5161, 10, -3 }, { 60936, 10, -4 }, { 86982, 10, -4 }, { 88359, 10, -4 }, { 81467, 10, -4 } }, y { { -23704, 10, -4 }, { -20516, 10, -4 }, { 5144, 10, -4 }, { 25103, 10, -4 }, { -13401, 10, -4 }, { 1869, 10, -3 }, { 5067, 10, -4 }, { -13958, 10, -4 }, { 2482, 10, -3 }, { 12714, 10, -4 }, { 28997, 10, -4 }, { -75, 10, -4 }, { 14313, 10, -4 }, { -11266, 10, -4 }, { -9667, 10, -4 }, { 3122, 10, -4 }, { 17638, 10, -4 }, { 5939, 10, -4 }, { -24467, 10, -4 }, { -18012, 10, -4 }, { -5044, 10, -4 }, { -4765, 10, -4 }, { -4127, 10, -4 }, { -1411, 10, -3 }, { 5217, 10, -4 }, { -3652, 10, -4 }, { 22785, 10, -4 }, { 33197, 10, -4 }, { 38056, 10, -4 }, { 31229, 10, -4 }, { -71, 10, -3 }, { 24231, 10, -4 }, { 11928, 10, -4 }, { 5124, 10, -4 }, { -3247, 10, -4 }, { 7334, 10, -4 }, { -1976, 10, -3 }, { -20509, 10, -4 }, { -35082, 10, -4 }, { -2774, 10, -3 }, { -12425, 10, -4 }, { -13199, 10, -4 }, { -22065, 10, -4 }, { 1315, 10, -3 }, { 5835, 10, -4 }, { -11763, 10, -4 }, { -4703, 10, -4 } }, z { { -7673, 10, -4 }, { 1924, 10, -4 }, { 5195, 10, -4 }, { -4387, 10, -4 }, { 18214, 10, -4 }, { 8607, 10, -4 }, { -4673, 10, -4 }, { 2382, 10, -4 }, { -7865, 10, -4 }, { -527, 10, -3 }, { 4305, 10, -4 }, { -7682, 10, -4 }, { -454, 10, -4 }, { -5278, 10, -4 }, { -463, 10, -4 }, { 1947, 10, -4 }, { 385, 10, -3 }, { 10083, 10, -4 }, { -12585, 10, -4 }, { 6838, 10, -4 }, { 10074, 10, -4 }, { 4185, 10, -4 }, { -6478, 10, -4 }, { 7651, 10, -4 }, { -9943, 10, -4 }, { -12505, 10, -4 }, { -16373, 10, -4 }, { -10996, 10, -4 }, { 1955, 10, -4 }, { 12817, 10, -4 }, { -11452, 10, -4 }, { 148, 10, -3 }, { 15413, 10, -4 }, { 5687, 10, -4 }, { 7595, 10, -4 }, { 20956, 10, -4 }, { -22429, 10, -4 }, { -534, 10, -3 }, { -13906, 10, -4 }, { 8166, 10, -4 }, { -41, 10, -3 }, { 16675, 10, -4 }, { 14757, 10, -4 }, { -17056, 10, -4 }, { -10103, 10, -4 }, { -8677, 10, -4 }, { -23383, 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 "0023F4F300000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 769261, 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 { 45683, 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 { "10299344 5 18334016090200579051", "10595046 47 18186801340650252920", "11524674 6 16845287241949461303", "117089 54 18044666536399697379", "11756154 5 18261390117661127955", "11756154 67 18338517573121800999", "12236239 1 18114181896033342420", "12592606 108 18341328998858279983", "12596602 18 17894347769926478863", "13402501 40 17989489606268236295", "13631057 29 18408884022921297985", "13673619 4 18131348622290707273", "13690498 29 18260260854974032477", "14251732 14 18408884031875145040", "14251757 5 18410291445197470146", "14420673 8 18340770438155570443", "14617045 38 18343582915188599695", "14767858 380 17894635851021618672", "14931854 50 17895183420723812931", "15183329 4 18412259532604364454", "15461852 350 18409452450265958572", "15537594 2 18261108535093326715", "16110190 28 18200307844369928545", "16120349 21 18200879573912002395", "21054139 6 18186517666708276914", "21150785 3 17967256390897342252", "21196832 93 17895766217109316251", "21267235 1 18409732893917716353", "21403212 168 12247685941477446781", "21796203 349 18121813688036344033", "2297311 6 18341894091250977369", "23035841 295 18342175540236390232", "23198884 109 16877943815162264121", "23522609 53 18193306076578029113", "23559900 14 18201424917898003992", "3004659 81 18333446564499415697", "335352 9 18410004413577551181", "351380 3 18409443696072966275", "4107672 100 17822283549671996053", "4325135 7 18260269620981034996", "445580 160 18202284680551352150", "44880168 125 17632573842446535870", "497634 4 18261672567162988820", "5265222 85 18343020034075727790", "54039377 194 18409455803464597271", "56633871 153 18199746015957320759", "6898599 12 17825380786952572028", "8217 86 18408603673236600777", "999808 66 18187092775840856827" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 49078, 10, -2 }, { 2147, 10, -2 }, { 283, 10, -2 }, { 117, 10, -2 }, { 2147, 10, -2 }, { 67, 10, -2 }, { 8, 10, -2 }, { -109, 10, -1 }, { -32, 10, -1 }, { -417, 10, -2 }, { -19, 10, -2 }, { 92, 10, -2 }, { -25, 10, -2 }, { -49, 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 { 1025944, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 276, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 111, 28, 63, 113, 112, 75, 140, 16, 143, 103, 5, 34, 13, 139, 48, 102, 95, 118, 4, 60, 62, 22, 142, 20, 141, 109, 14, 42, 78, 115, 57, 64, 53, 10, 126, 133, 51, 72, 33, 110, 84, 67, 119, 44, 122, 31, 47, 90, 36, 117, 138, 65, 83, 29, 80, 79, 23, 86, 121, 11, 70, 9, 12, 87, 32, 41, 132, 82, 25, 52, 69, 144, 55, 74, 2, 93, 3, 92, 77, 101, 59, 85, 35, 38, 8, 30, 37, 136, 73, 135, 114, 105, 125, 91, 7, 49, 45, 18, 66, 106, 96, 129, 94, 27, 76, 15, 19, 131, 128, 61, 89, 54, 88, 81, 98, 100, 71, 21, 99, 68, 124, 17, 108, 127, 40, 24, 145, 137, 107, 116, 39, 56, 26, 134, 58, 43, 46, 6, 104, 123, 97, 120, 50, 130 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "32", "1 -0.36", "10 -0.14", "11 0.3", "12 -0.15", "13 -0.15", "14 0.08", "15 0.08", "16 -0.15", "17 0.57", "18 0.34", "19 0.28", "2 -0.36", "20 0.28", "21 0.63", "22 0.4", "23 0.17", "24 0.16", "25 0.16", "26 0.14", "3 -0.43", "31 0.15", "32 0.15", "33 0.37", "34 0.15", "4 -0.57", "43 0.15", "44 0.15", "5 -0.57", "6 -0.73", "7 -0.62", "8 -0.62", "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, 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 { "9", "1 1 acceptor", "1 2 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 donor", "1 7 acceptor", "1 8 acceptor", "6 10 12 13 14 15 16 rings", "6 7 8 22 23 24 25 rings" } } }, count { heavy-atom 26, 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 2 } } }