PC-Compounds ::= { { id { id cid 69737889 }, 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 }, element { s, o, o, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 21, 21, 22, 22, 23, 23, 24, 24, 24, 25, 26 }, aid2 { 20, 21, 14, 27, 8, 12, 13, 11, 14, 40, 27, 49, 50, 8, 9, 10, 28, 29, 30, 11, 31, 32, 12, 33, 34, 13, 35, 36, 37, 38, 39, 15, 16, 17, 18, 41, 19, 42, 20, 43, 20, 44, 22, 23, 25, 45, 26, 46, 25, 26, 27, 47, 48 }, order { 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, double, single, single, single, double, single, double, single, single, single, double, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 7, above 8, top 10, bottom 9, below 28, parity counterclockwise, type tetrahedral }, tetrahedral { center 11, above 5, top 13, bottom 9, below 35, parity counterclockwise, 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 }, conformers { { x { { -31273, 10, -4 }, { 35196, 10, -4 }, { -61109, 10, -4 }, { 47543, 10, -4 }, { 32237, 10, -4 }, { -52009, 10, -4 }, { 48616, 10, -4 }, { 56237, 10, -4 }, { 50046, 10, -4 }, { 34369, 10, -4 }, { 46014, 10, -4 }, { 33971, 10, -4 }, { 48939, 10, -4 }, { 27972, 10, -4 }, { 13443, 10, -4 }, { 712, 10, -3 }, { 6125, 10, -4 }, { -6523, 10, -4 }, { -7519, 10, -4 }, { -13842, 10, -4 }, { -38148, 10, -4 }, { -35965, 10, -4 }, { -45694, 10, -4 }, { -48879, 10, -4 }, { -4133, 10, -3 }, { -5106, 10, -3 }, { -54476, 10, -4 }, { 52126, 10, -4 }, { 56922, 10, -4 }, { 66449, 10, -4 }, { 44324, 10, -4 }, { 60599, 10, -4 }, { 32723, 10, -4 }, { 2671, 10, -3 }, { 52054, 10, -4 }, { 26141, 10, -4 }, { 31727, 10, -4 }, { 59291, 10, -4 }, { 42752, 10, -4 }, { 25459, 10, -4 }, { 1264, 10, -3 }, { 10714, 10, -4 }, { -11285, 10, -4 }, { -12994, 10, -4 }, { -30165, 10, -4 }, { -47492, 10, -4 }, { -39244, 10, -4 }, { -56904, 10, -4 }, { -46704, 10, -4 }, { -5575, 10, -3 } }, y { { -29332, 10, -4 }, { -2623, 10, -3 }, { 31256, 10, -4 }, { 20229, 10, -4 }, { -5768, 10, -4 }, { 32946, 10, -4 }, { 22157, 10, -4 }, { 25871, 10, -4 }, { 7037, 10, -4 }, { 26133, 10, -4 }, { -1499, 10, -4 }, { 24441, 10, -4 }, { 5504, 10, -4 }, { -17949, 10, -4 }, { -20742, 10, -4 }, { -29271, 10, -4 }, { -14837, 10, -4 }, { -31891, 10, -4 }, { -17456, 10, -4 }, { -25983, 10, -4 }, { -12922, 10, -4 }, { -559, 10, -3 }, { -7444, 10, -4 }, { 12698, 10, -4 }, { 7219, 10, -4 }, { 5367, 10, -4 }, { 26053, 10, -4 }, { 27736, 10, -4 }, { 3676, 10, -3 }, { 21905, 10, -4 }, { 412, 10, -3 }, { 5023, 10, -4 }, { 36695, 10, -4 }, { 20358, 10, -4 }, { -10662, 10, -4 }, { 17542, 10, -4 }, { 3411, 10, -3 }, { 3225, 10, -4 }, { 1305, 10, -4 }, { 863, 10, -4 }, { -3393, 10, -3 }, { -8409, 10, -4 }, { -38549, 10, -4 }, { -12845, 10, -4 }, { -9688, 10, -4 }, { -13009, 10, -4 }, { 12326, 10, -4 }, { 9418, 10, -4 }, { 29501, 10, -4 }, { 42314, 10, -4 } }, z { { 3424, 10, -4 }, { -7506, 10, -4 }, { 6982, 10, -4 }, { -11249, 10, -4 }, { 2986, 10, -4 }, { -13999, 10, -4 }, { 11865, 10, -4 }, { -764, 10, -4 }, { 14364, 10, -4 }, { 8012, 10, -4 }, { 2213, 10, -4 }, { -7201, 10, -4 }, { -1122, 10, -3 }, { -2019, 10, -4 }, { -684, 10, -4 }, { -9732, 10, -4 }, { 9618, 10, -4 }, { -848, 10, -3 }, { 1087, 10, -3 }, { 1821, 10, -4 }, { 1768, 10, -4 }, { -9896, 10, -4 }, { 12141, 10, -4 }, { -816, 10, -4 }, { -11188, 10, -4 }, { 1085, 10, -3 }, { -2162, 10, -4 }, { 20605, 10, -4 }, { -194, 10, -3 }, { -1071, 10, -4 }, { 23255, 10, -4 }, { 16641, 10, -4 }, { 10494, 10, -4 }, { 1325, 10, -3 }, { 2549, 10, -4 }, { -10525, 10, -4 }, { -11869, 10, -4 }, { -14102, 10, -4 }, { -19254, 10, -4 }, { 653, 10, -3 }, { -17851, 10, -4 }, { 17072, 10, -4 }, { -15635, 10, -4 }, { 19055, 10, -4 }, { -1813, 10, -3 }, { 21306, 10, -4 }, { -20511, 10, -4 }, { 19068, 10, -4 }, { -21894, 10, -4 }, { -15158, 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 "04281DA100000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 795309, 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 { 40596, 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 { "100830 2 17970641906973865092", "10763959 59 18410015390938862022", "10904742 38 17460010917828218469", "11070050 100 16660648410249443866", "11101153 10 18266176317889369103", "11399510 152 17677069944831506507", "12107183 9 18261375734100542282", "12422481 6 17968089815804260908", "12633257 1 16227162811841956710", "12925494 130 18410009927803739049", "13103583 49 11747206901831241159", "13561361 72 18114177497702527868", "13911852 28 8718535113263561843", "13944108 23 17691965965092982545", "14251764 38 18263083386609851868", "14251764 75 18339928104679248585", "14429114 114 18050849111182303304", "14739800 52 18260817211651689667", "14848178 96 18342455924159558579", "15082195 135 18198601278165214615", "15320291 9 18122056769952995137", "16708801 149 18410004451066653369", "17868525 174 18263354807807062418", "18393751 57 18260555520244027011", "20691028 202 18269557152941408569", "20715895 44 18341608175188483682", "21302155 148 18335985358296198837", "21388113 180 18336825269796263381", "23379529 103 8250155799708910386", "23559900 14 18201723916784666266", "2748736 6 18410282602012613017", "2838139 119 18412538829753029118", "312425 54 11025792081361460919", "338550 245 18260833734565054244", "376196 1 18411420587710195403", "4144715 1 18261398901048914458", "437795 96 18115016395347542117", "5104073 3 18040432183269880803", "550186 72 17834958955165141223", "550186 83 17676192581581409024", "57724786 102 18337386033173682395", "7808743 9 18409444783085125923", "7970288 3 9294413133189767169" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 53282, 10, -2 }, { 1607, 10, -2 }, { 479, 10, -2 }, { 13, 10, -1 }, { 139, 10, -2 }, { 73, 10, -2 }, { -3, 10, -2 }, { 1689, 10, -2 }, { -67, 10, -2 }, { 237, 10, -2 }, { 8, 10, -1 }, { -6, 10, -2 }, { 25, 10, -2 }, { 117, 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 { 1141004, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2965, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 24, 57, 21, 52, 43, 11, 6, 54, 46, 14, 20, 41, 58, 48, 53, 19, 10, 56, 5, 18, 4, 42, 8, 64, 9, 28, 25, 47, 55, 22, 38, 7, 59, 12, 44, 17, 31, 37, 49, 3, 15, 51, 50, 29, 13, 16, 2, 30, 35, 61, 63, 45, 60, 23, 62, 40, 32, 33, 36, 39, 27, 34, 26 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "35", "1 -0.2", "11 0.3", "12 0.27", "13 0.27", "14 0.54", "15 0.09", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.57", "20 0.1", "21 0.1", "22 -0.15", "23 -0.15", "24 0.09", "25 -0.15", "26 -0.15", "27 0.54", "3 -0.57", "4 -0.81", "40 0.37", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.37", "5 -0.73", "50 0.37", "6 -0.8", "8 0.27" } }, { 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 { 72, 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 { "8", "1 2 acceptor", "1 3 acceptor", "1 4 cation", "1 5 donor", "1 6 donor", "6 15 16 17 18 19 20 rings", "6 21 22 23 24 25 26 rings", "8 4 7 8 9 10 11 12 13 rings" } } }, count { heavy-atom 27, atom-chiral 2, atom-chiral-def 2, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 4 } } }