PC-Compounds ::= { { id { id cid 53308665 }, 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 }, element { o, o, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 3, 4, 4, 5, 5, 5, 5, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 23, 24, 25, 25 }, aid2 { 24, 45, 26, 46, 6, 7, 33, 11, 12, 6, 8, 27, 28, 29, 30, 9, 10, 13, 31, 32, 11, 14, 12, 15, 16, 17, 18, 19, 20, 34, 21, 35, 22, 36, 23, 37, 24, 38, 25, 39, 22, 40, 23, 41, 42, 43, 26, 26, 44 }, order { single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, double, double, single, double, single, single, single, double, single, single, single, single, single, double, single, single, single, double, single, single, single, double, 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 }, conformers { { x { { 61123, 10, -4 }, { 78392, 10, -4 }, { -6245, 10, -4 }, { -47633, 10, -4 }, { 15447, 10, -4 }, { 42, 10, -3 }, { -20279, 10, -4 }, { 22529, 10, -4 }, { -28807, 10, -4 }, { -25443, 10, -4 }, { -42609, 10, -4 }, { -39376, 10, -4 }, { 37407, 10, -4 }, { -23892, 10, -4 }, { -17105, 10, -4 }, { -5115, 10, -3 }, { -44576, 10, -4 }, { 42506, 10, -4 }, { 46072, 10, -4 }, { -32643, 10, -4 }, { -22556, 10, -4 }, { -463, 10, -2 }, { -3632, 10, -3 }, { 56269, 10, -4 }, { 59835, 10, -4 }, { 64934, 10, -4 }, { 1714, 10, -3 }, { 20064, 10, -4 }, { -3572, 10, -4 }, { -1221, 10, -4 }, { 18157, 10, -4 }, { 20661, 10, -4 }, { -248, 10, -3 }, { -13278, 10, -4 }, { -6296, 10, -4 }, { -61894, 10, -4 }, { -55331, 10, -4 }, { 35734, 10, -4 }, { 42217, 10, -4 }, { -28824, 10, -4 }, { -16096, 10, -4 }, { -53216, 10, -4 }, { -40676, 10, -4 }, { 66472, 10, -4 }, { 53686, 10, -4 }, { 82794, 10, -4 } }, y { { -13169, 10, -4 }, { -2224, 10, -4 }, { -2914, 10, -4 }, { 2702, 10, -4 }, { -536, 10, -3 }, { -3194, 10, -4 }, { -1008, 10, -4 }, { 5499, 10, -4 }, { -12092, 10, -4 }, { 11933, 10, -4 }, { -9742, 10, -4 }, { 13343, 10, -4 }, { 3431, 10, -4 }, { -25209, 10, -4 }, { 23252, 10, -4 }, { -20738, 10, -4 }, { 26202, 10, -4 }, { -3974, 10, -4 }, { 8916, 10, -4 }, { -36029, 10, -4 }, { 35998, 10, -4 }, { -33785, 10, -4 }, { 37472, 10, -4 }, { -5896, 10, -4 }, { 6996, 10, -4 }, { -411, 10, -4 }, { -15118, 10, -4 }, { -5952, 10, -4 }, { -11254, 10, -4 }, { 6193, 10, -4 }, { 6083, 10, -4 }, { 15315, 10, -4 }, { -9099, 10, -4 }, { -27353, 10, -4 }, { 22446, 10, -4 }, { -19241, 10, -4 }, { 2762, 10, -3 }, { -8264, 10, -4 }, { 14687, 10, -4 }, { -4615, 10, -3 }, { 44723, 10, -4 }, { -42159, 10, -4 }, { 47374, 10, -4 }, { 1132, 10, -3 }, { -16167, 10, -4 }, { 2274, 10, -4 } }, z { { 19909, 10, -4 }, { 1078, 10, -4 }, { -1154, 10, -4 }, { 2337, 10, -4 }, { -11944, 10, -4 }, { -13738, 10, -4 }, { 21, 10, -4 }, { -3725, 10, -4 }, { -31, 10, -4 }, { 1231, 10, -4 }, { 1167, 10, -4 }, { 2382, 10, -4 }, { -2413, 10, -4 }, { -1232, 10, -4 }, { 1314, 10, -4 }, { 112, 10, -3 }, { 3594, 10, -4 }, { 8252, 10, -4 }, { -11869, 10, -4 }, { -125, 10, -3 }, { 2537, 10, -4 }, { -72, 10, -4 }, { 368, 10, -3 }, { 946, 10, -3 }, { -10658, 10, -4 }, { 5, 10, -4 }, { -72, 10, -2 }, { -21884, 10, -4 }, { -20005, 10, -4 }, { -19159, 10, -4 }, { 6325, 10, -4 }, { -8277, 10, -4 }, { 599, 10, -3 }, { -2153, 10, -4 }, { 503, 10, -4 }, { 2031, 10, -4 }, { 4504, 10, -4 }, { 15599, 10, -4 }, { -20232, 10, -4 }, { -2175, 10, -4 }, { 2612, 10, -4 }, { -75, 10, -4 }, { 4643, 10, -4 }, { -18099, 10, -4 }, { 25413, 10, -4 }, { -6338, 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 "032D6CF900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 942971, 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 { 45737, 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 39 18411700959386083060", "10319926 262 18342728616439546808", "10411042 1 18123753317069269679", "10595046 47 18334016133767352508", "10912923 1 18113057147393928524", "11049842 53 18047504177714302806", "11056379 131 18412273834602393039", "11059845 2 17977370643790183784", "11315181 36 18187646933362966756", "11545043 162 18202561800378295130", "12107183 9 17902507091513983834", "12166972 35 17677614335840435303", "12236239 1 17894911853687761446", "12596602 18 17822012029616782000", "12788726 201 18335987570373544827", "13583140 156 17846773005857578358", "13782708 43 17560519611568343374", "14068700 675 18263925604338062303", "14565420 104 17408828531333578201", "14844126 61 18409171047665889075", "14856354 85 18339368568534147086", "15183329 4 17530679931748878066", "15250474 111 18261103063595707010", "15326921 28 17975680710775955441", "15876981 60 18335707182218667845", "16990350 14 17045152892155846504", "16992779 147 16541595219709320041", "17780758 139 18335415781266353071", "17844677 252 18339367456707030276", "17857418 61 18114176462973812762", "18927931 339 18341618152592840607", "19489759 90 18343865515282925783", "20511986 3 17895184481058462832", "21033648 29 17346307181698810392", "21065198 48 18259985977119497852", "2132832 1 18189340232904659269", "21792961 116 17418103092723597628", "22182313 1 17560537122128455868", "23081809 10 17822297898956829820", "23522609 53 17823159873218825068", "23557571 272 18130804346870698821", "23559900 14 18195240238322341801", "24771293 8 18131082498713515969", "25147074 1 17968672595948911212", "335352 9 18339361968334730463", "3504750 166 18262502716180867730", "3663271 9 18334009498201058160", "4409770 3 18408599259007031853", "497634 4 18113333137106604582", "5104073 3 18272090547421105240", "5969126 39 18130499830101119191", "6700243 42 17698763416014982909", "9981440 41 18121225277622338689" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 51337, 10, -2 }, { 1727, 10, -2 }, { 397, 10, -2 }, { 104, 10, -2 }, { 3364, 10, -2 }, { 93, 10, -2 }, { 5, 10, -2 }, { -352, 10, -2 }, { 291, 10, -2 }, { -979, 10, -2 }, { 46, 10, -2 }, { 167, 10, -2 }, { -16, 10, -2 }, { -15, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1137958, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2738, 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, 28, 40, 34, 51, 30, 6, 46, 32, 21, 14, 44, 39, 2, 38, 47, 4, 52, 29, 54, 48, 37, 31, 5, 65, 12, 57, 45, 49, 55, 13, 3, 8, 18, 15, 41, 17, 58, 56, 23, 24, 64, 63, 20, 33, 19, 25, 16, 60, 59, 62, 35, 9, 43, 26, 50, 10, 36, 53, 61, 11, 22, 42, 7, 27 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "37", "1 -0.53", "11 0.31", "12 0.31", "13 -0.14", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.53", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 0.08", "25 -0.15", "26 0.08", "3 -0.87", "33 0.4", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.62", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.45", "46 0.45", "6 0.37", "7 0.1", "8 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 { 5, 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 { "9", "1 1 donor", "1 2 donor", "1 3 cation", "1 3 donor", "1 4 acceptor", "6 10 12 15 17 21 23 rings", "6 13 18 19 24 25 26 rings", "6 4 7 9 10 11 12 rings", "6 9 11 14 16 20 22 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 70 } } }