PC-Compounds ::= { { id { id cid 61338781 }, 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 }, element { s, o, o, n, n, 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, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 10, 10, 11, 11, 12, 12, 12, 13, 13, 14, 15, 16, 17, 17, 18, 19, 19 }, aid2 { 9, 15, 13, 19, 16, 19, 6, 25, 26, 9, 10, 7, 9, 20, 8, 21, 22, 12, 23, 24, 11, 15, 14, 17, 27, 28, 29, 14, 16, 30, 31, 18, 18, 32, 33, 34, 35 }, order { single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, double, single, single, single, double, single, single, single, single } }, stereo { tetrahedral { center 6, above 4, top 7, bottom 9, below 20, parity any, 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 }, conformers { { x { { -22509, 10, -4 }, { 45746, 10, -4 }, { 48493, 10, -4 }, { -38233, 10, -4 }, { -13672, 10, -4 }, { -38249, 10, -4 }, { -43514, 10, -4 }, { -45426, 10, -4 }, { -24475, 10, -4 }, { -2986, 10, -4 }, { 10209, 10, -4 }, { -51505, 10, -4 }, { 33828, 10, -4 }, { 21344, 10, -4 }, { -5819, 10, -4 }, { 35398, 10, -4 }, { 11812, 10, -4 }, { 24568, 10, -4 }, { 54992, 10, -4 }, { -45439, 10, -4 }, { -3665, 10, -3 }, { -53164, 10, -4 }, { -35818, 10, -4 }, { -51977, 10, -4 }, { -36066, 10, -4 }, { -47583, 10, -4 }, { -52765, 10, -4 }, { -45063, 10, -4 }, { -6133, 10, -3 }, { 20556, 10, -4 }, { 657, 10, -4 }, { 3185, 10, -4 }, { 25849, 10, -4 }, { 6138, 10, -3 }, { 61293, 10, -4 } }, y { { 21112, 10, -4 }, { 10339, 10, -4 }, { -12881, 10, -4 }, { 8763, 10, -4 }, { 196, 10, -3 }, { 6205, 10, -4 }, { -8065, 10, -4 }, { -11064, 10, -4 }, { 8706, 10, -4 }, { 6886, 10, -4 }, { 1441, 10, -4 }, { -24841, 10, -4 }, { 3949, 10, -4 }, { 9634, 10, -4 }, { 17274, 10, -4 }, { -931, 10, -3 }, { -12107, 10, -4 }, { -17615, 10, -4 }, { -387, 10, -4 }, { 13225, 10, -4 }, { -15472, 10, -4 }, { -9353, 10, -4 }, { -10604, 10, -4 }, { -3517, 10, -4 }, { 18577, 10, -4 }, { 7235, 10, -4 }, { -26797, 10, -4 }, { -32658, 10, -4 }, { -25587, 10, -4 }, { 20168, 10, -4 }, { 22693, 10, -4 }, { -18557, 10, -4 }, { -28057, 10, -4 }, { -184, 10, -3 }, { 2494, 10, -4 } }, z { { 9946, 10, -4 }, { 2862, 10, -4 }, { -2974, 10, -4 }, { -2206, 10, -3 }, { -4998, 10, -4 }, { -7598, 10, -4 }, { -4979, 10, -4 }, { 9936, 10, -4 }, { -1746, 10, -4 }, { 2236, 10, -4 }, { 809, 10, -4 }, { 12088, 10, -4 }, { 1327, 10, -4 }, { 2814, 10, -4 }, { 10853, 10, -4 }, { -2007, 10, -4 }, { -2598, 10, -4 }, { -4039, 10, -4 }, { 126, 10, -4 }, { -3171, 10, -4 }, { -9294, 10, -4 }, { -10062, 10, -4 }, { 1518, 10, -3 }, { 14438, 10, -4 }, { -23779, 10, -4 }, { -25823, 10, -4 }, { 22782, 10, -4 }, { 7937, 10, -4 }, { 732, 10, -3 }, { 5289, 10, -4 }, { 17607, 10, -4 }, { -4123, 10, -4 }, { -6655, 10, -4 }, { 8914, 10, -4 }, { -8367, 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 "03A7F49D00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 292052, 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 { 45826, 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 { "10591671 39 18262812868880424324", "11045515 52 18187083944892873405", "11287383 113 18186519929728760548", "11543360 7 17458067075131504741", "11552529 35 13972813153071210277", "11806522 49 18341892978812210732", "12077114 3 9943807790118685819", "121448 382 17458065963014537403", "12553582 1 17846486046117641605", "128620 24 18343301453001631108", "13103583 49 17702685370529923643", "13402501 40 18336834194860026683", "13544653 18 18342176687330073501", "14251732 17 9799425411911269603", "14251764 18 17989494013975287641", "14787075 74 18337674251180112251", "15196674 1 18201157646746762664", "15375462 189 17704351065387576929", "15527383 91 17704076222420613809", "17349148 13 18260552212348354336", "17492 89 18200317585266591982", "18927931 339 18131355180752766757", "193927 3 18272099278878224695", "19489759 90 16370721521820521973", "200 152 18130782334983925797", "20261772 1 17775001318870398847", "21033650 10 16010441128137666438", "21054139 6 17240761826174818770", "21150785 3 17822585983946309462", "21267235 1 18201445757548159542", "21315759 148 13254507721298527492", "221490 88 18412827992641864088", "23402539 116 18202278070053494156", "23557571 272 17967244287442353205", "23559900 14 18409722941893208440", "26918003 58 18411418397708423193", "2871803 45 18342168926107898348", "314194 84 17989200447600119166", "3268164 11 16226041185358690391", "329604 57 18335988661373897763", "474229 33 18413109480730524690", "4921388 177 17822013095322344809", "5104073 3 18129661894502574858", "57096353 35 18202561757281377324", "7495541 125 18335423512376271408", "9709674 26 18129668469781279142", "9862886 166 17895479236079379995" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 37316, 10, -2 }, { 1188, 10, -2 }, { 21, 10, -1 }, { 115, 10, -2 }, { 249, 10, -2 }, { 32, 10, -2 }, { 31, 10, -2 }, { 505, 10, -2 }, { -27, 10, -2 }, { -171, 10, -2 }, { -69, 10, -2 }, { -182, 10, -2 }, { -13, 10, -2 }, { 136, 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 { 791954, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2134, 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, 135, 127, 36, 32, 74, 76, 97, 65, 126, 81, 92, 6, 27, 28, 106, 63, 100, 134, 89, 123, 104, 16, 133, 48, 86, 5, 72, 62, 84, 122, 15, 128, 87, 21, 120, 50, 12, 101, 23, 24, 60, 47, 105, 26, 59, 55, 3, 125, 96, 90, 8, 13, 18, 37, 68, 4, 58, 83, 121, 98, 25, 20, 38, 129, 79, 113, 102, 119, 41, 30, 44, 66, 43, 61, 124, 67, 45, 10, 9, 88, 29, 103, 34, 91, 75, 49, 93, 35, 118, 57, 7, 85, 40, 130, 42, 33, 56, 31, 52, 14, 70, 95, 73, 2, 107, 69, 53, 17, 112, 111, 19, 54, 114, 11, 64, 116, 132, 71, 78, 77, 94, 46, 82, 39, 22, 108, 80, 51, 131, 110, 117, 115, 99, 109 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "22", "1 -0.08", "10 0.17", "11 0.05", "13 0.08", "14 -0.15", "15 -0.11", "16 0.08", "17 -0.15", "18 -0.15", "19 0.56", "2 -0.36", "25 0.36", "26 0.36", "3 -0.36", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "4 -0.99", "5 -0.57", "6 0.45", "9 0.2" } }, { 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 { 46, 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 12 hydrophobe", "1 2 acceptor", "1 3 acceptor", "1 4 cation", "1 4 donor", "1 5 acceptor", "5 1 5 9 10 15 rings", "5 2 3 13 16 19 rings", "6 11 13 14 16 17 18 rings" } } }, count { heavy-atom 19, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }