PC-Compounds ::= { { id { id cid 16395151 }, 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, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60 }, element { o, o, o, o, o, n, c, c, 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, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 20, 20, 21, 21, 21, 22, 22, 23, 24, 24, 24, 25, 25, 26, 27, 27, 28, 28 }, aid2 { 7, 50, 27, 29, 26, 59, 6, 60, 29, 23, 8, 9, 13, 11, 12, 18, 10, 17, 30, 14, 15, 31, 16, 22, 32, 15, 33, 34, 16, 35, 36, 19, 21, 23, 37, 38, 39, 40, 20, 41, 42, 43, 44, 45, 20, 25, 46, 47, 24, 48, 49, 27, 28, 51, 26, 52, 53, 26, 54, 55, 56, 57, 29, 58 }, order { single, single, single, single, single, single, 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, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 7, above 1, top 8, bottom 9, below 13, parity any, type tetrahedral }, tetrahedral { center 8, above 7, top 11, bottom 12, below 18, parity clockwise, type tetrahedral }, tetrahedral { center 9, above 7, top 10, bottom 17, below 30, parity any, type tetrahedral }, tetrahedral { center 10, above 9, top 14, bottom 15, below 31, parity any, type tetrahedral }, tetrahedral { center 11, above 8, top 16, bottom 22, below 32, parity any, type tetrahedral }, tetrahedral { center 14, above 10, top 21, bottom 19, below 23, parity counterclockwise, type tetrahedral }, tetrahedral { center 26, above 3, top 24, bottom 25, below 55, parity any, type tetrahedral }, planar { left 6, ltop -1, lbottom 4, right 23, rtop 14, rbottom 51, parity same, type planar } }, 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, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60 }, conformers { { x { { -11279, 10, -4 }, { -61196, 10, -4 }, { 63695, 10, -4 }, { 40481, 10, -4 }, { -62199, 10, -4 }, { 40486, 10, -4 }, { -8416, 10, -4 }, { -18237, 10, -4 }, { 6534, 10, -4 }, { 10305, 10, -4 }, { -31583, 10, -4 }, { -13916, 10, -4 }, { -12578, 10, -4 }, { 25409, 10, -4 }, { 66, 10, -3 }, { -27569, 10, -4 }, { 16006, 10, -4 }, { -19618, 10, -4 }, { 34371, 10, -4 }, { 30613, 10, -4 }, { 2871, 10, -3 }, { -42668, 10, -4 }, { 28548, 10, -4 }, { 43643, 10, -4 }, { 44974, 10, -4 }, { 49488, 10, -4 }, { -5253, 10, -3 }, { -45148, 10, -4 }, { -56988, 10, -4 }, { 8263, 10, -4 }, { 8786, 10, -4 }, { -35331, 10, -4 }, { -15234, 10, -4 }, { -20257, 10, -4 }, { -7231, 10, -4 }, { -10772, 10, -4 }, { 1843, 10, -4 }, { 281, 10, -3 }, { -33312, 10, -4 }, { -2923, 10, -3 }, { 13731, 10, -4 }, { 1464, 10, -3 }, { -24277, 10, -4 }, { -25737, 10, -4 }, { -9876, 10, -4 }, { 32355, 10, -4 }, { 36922, 10, -4 }, { 23576, 10, -4 }, { 2505, 10, -3 }, { -7119, 10, -4 }, { 20448, 10, -4 }, { 49223, 10, -4 }, { 45151, 10, -4 }, { 50745, 10, -4 }, { 46663, 10, -4 }, { -4805, 10, -3 }, { -58419, 10, -4 }, { -39833, 10, -4 }, { 66293, 10, -4 }, { 49773, 10, -4 } }, y { { -29511, 10, -4 }, { 10543, 10, -4 }, { 11359, 10, -4 }, { 6462, 10, -4 }, { 26288, 10, -4 }, { 713, 10, -3 }, { -1664, 10, -3 }, { -626, 10, -3 }, { -13399, 10, -4 }, { 1297, 10, -4 }, { -10264, 10, -4 }, { 8179, 10, -4 }, { -17133, 10, -4 }, { 4649, 10, -4 }, { 11114, 10, -4 }, { -13831, 10, -4 }, { -23133, 10, -4 }, { -7601, 10, -4 }, { -6113, 10, -4 }, { -20418, 10, -4 }, { 18798, 10, -4 }, { -266, 10, -4 }, { 4649, 10, -4 }, { 21049, 10, -4 }, { -3319, 10, -4 }, { 10563, 10, -4 }, { -449, 10, -4 }, { 9642, 10, -4 }, { 16615, 10, -4 }, { -14967, 10, -4 }, { 2522, 10, -4 }, { -19575, 10, -4 }, { 10125, 10, -4 }, { 1546, 10, -3 }, { -9707, 10, -4 }, { -26943, 10, -4 }, { 10892, 10, -4 }, { 21389, 10, -4 }, { -22509, 10, -4 }, { -5901, 10, -4 }, { -33492, 10, -4 }, { -22332, 10, -4 }, { -17092, 10, -4 }, { 45, 10, -3 }, { -7152, 10, -4 }, { -22512, 10, -4 }, { -27431, 10, -4 }, { 20334, 10, -4 }, { 26584, 10, -4 }, { -36346, 10, -4 }, { 2306, 10, -4 }, { 21422, 10, -4 }, { 30985, 10, -4 }, { -11465, 10, -4 }, { 12698, 10, -4 }, { 1226, 10, -4 }, { -9667, 10, -4 }, { 12554, 10, -4 }, { 20354, 10, -4 }, { 8454, 10, -4 } }, z { { -491, 10, -3 }, { -7171, 10, -4 }, { 15318, 10, -4 }, { -33996, 10, -4 }, { 9583, 10, -4 }, { -20041, 10, -4 }, { 813, 10, -4 }, { -5343, 10, -4 }, { -1784, 10, -4 }, { 1632, 10, -4 }, { 16, 10, -2 }, { -179, 10, -3 }, { 1565, 10, -3 }, { -1003, 10, -4 }, { -5284, 10, -4 }, { 15994, 10, -4 }, { 552, 10, -3 }, { -20644, 10, -4 }, { 4995, 10, -4 }, { 2071, 10, -4 }, { 4546, 10, -4 }, { 826, 10, -4 }, { -15815, 10, -4 }, { 6773, 10, -4 }, { 128, 10, -2 }, { 1617, 10, -3 }, { -10167, 10, -4 }, { 935, 10, -3 }, { 4306, 10, -4 }, { -12525, 10, -4 }, { 12459, 10, -4 }, { -2909, 10, -4 }, { 8924, 10, -4 }, { -7003, 10, -4 }, { 21657, 10, -4 }, { 20181, 10, -4 }, { -16158, 10, -4 }, { -2153, 10, -4 }, { 19459, 10, -4 }, { 2334, 10, -3 }, { 278, 10, -3 }, { 16376, 10, -4 }, { -23507, 10, -4 }, { -24832, 10, -4 }, { -25617, 10, -4 }, { -8555, 10, -4 }, { 7666, 10, -4 }, { 14133, 10, -4 }, { -2264, 10, -4 }, { 596, 10, -4 }, { -22923, 10, -4 }, { -2636, 10, -4 }, { 112, 10, -2 }, { 17115, 10, -4 }, { 26544, 10, -4 }, { -19985, 10, -4 }, { -10298, 10, -4 }, { 18237, 10, -4 }, { 17951, 10, -4 }, { -36048, 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 "00FA2B8F00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 784814, 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 { 61093, 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 { "10369192 42 13769644376921096430", "10906281 52 18260835920897975824", "11069576 57 13829589591822148596", "11089746 13 18201431488996889233", "11763715 3 8790325628454769363", "12120059 20 9942648917178875549", "12236239 1 17988914553524073391", "12403259 118 18114464568984344323", "12422481 6 17385716972324660645", "12616971 3 16587739867115011180", "12633257 1 16950278541838560778", "12788726 201 18335997367241718557", "13140716 1 18116146864840461544", "13224815 77 18041841839218508110", "13583140 156 17988358295034968491", "13726171 33 17534656933599006300", "14347332 77 9655312435559097672", "14790565 3 18413385432453100417", "14950920 106 14996284721434147245", "15142383 8 15719657789134058220", "15238133 3 18333455343729047240", "15840311 113 18198908016276988993", "1601671 61 18041009456928372805", "17134984 74 12103262903527010357", "17980427 23 17969771072842775612", "18222031 100 9151172047729618277", "20511986 3 17988061344995229889", "20715895 44 18342172233153770801", "20775438 99 8789442557498500769", "21033648 144 18335691720731709503", "21033648 29 18342471356324978785", "21304253 335 18409729551684132263", "21421861 104 18042107796641916066", "21452121 103 18411132507046578466", "22149856 69 18263099768691039035", "22182313 1 17605256398702454767", "23503953 91 17603865632636561818", "23559900 14 18041570143751039890", "2838139 119 18060127761191941657", "335352 9 18411695474934327214", "3472631 163 17917423254765422596", "34797466 226 17132113559275197757", "34934 24 18201430393769588211", "350125 39 18263646173691905188", "3633792 109 15913057469033308476", "3680242 22 17603861161549278922", "4340502 62 18113620062950766563", "465052 167 11746940849707134944", "5104073 3 18261112950747345603", "513532 50 17917997153128506734", "57527293 21 16443356398582013531", "57724786 102 18114179795952928220", "59682541 52 15841558426986862460", "633830 44 18341896345950500820", "7970288 3 7925639915990019040", "9981440 41 18411140230205028611" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 56248, 10, -2 }, { 1333, 10, -2 }, { 243, 10, -2 }, { 185, 10, -2 }, { 661, 10, -2 }, { 47, 10, -2 }, { -123, 10, -2 }, { -916, 10, -2 }, { 269, 10, -2 }, { 49, 10, -2 }, { 6, 10, -1 }, { -181, 10, -2 }, { -27, 10, -2 }, { -35, 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 { 1225899, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3039, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 71, 10, 69, 66, 20, 12, 61, 34, 54, 24, 55, 57, 6, 48, 70, 62, 28, 41, 17, 49, 36, 52, 56, 5, 68, 26, 27, 18, 30, 64, 63, 38, 67, 42, 60, 39, 16, 31, 44, 58, 25, 32, 53, 11, 72, 23, 4, 65, 15, 29, 51, 21, 8, 13, 50, 19, 3, 37, 47, 22, 45, 14, 7, 33, 43, 59, 40, 35, 9, 2, 46 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "24", "1 -0.68", "11 0.14", "14 0.2", "19 -0.28", "2 -0.43", "20 0.14", "22 -0.28", "23 0.33", "25 -0.29", "26 0.42", "27 0.42", "28 -0.14", "29 0.71", "3 -0.68", "4 -0.34", "5 -0.57", "50 0.4", "51 0.06", "54 0.15", "58 0.15", "59 0.4", "6 -0.51", "60 0.4", "7 0.28" } }, { 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 { 44, 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 { "12", "1 1 acceptor", "1 1 donor", "1 3 acceptor", "1 3 donor", "1 4 anion", "1 5 acceptor", "1 6 acceptor", "5 2 22 27 28 29 rings", "5 7 8 11 13 16 rings", "6 14 19 21 24 25 26 rings", "6 7 8 9 10 12 15 rings", "6 9 10 14 17 19 20 rings" } } }, count { heavy-atom 29, atom-chiral 7, atom-chiral-def 2, atom-chiral-undef 5, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }