PC-Compounds ::= { { id { id cid 58598733 }, 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 }, element { o, o, o, o, o, o, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h }, charge { { aid 6, value -1 }, { aid 10, value 1 } } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 5, 5, 6, 7, 8, 9, 9, 9, 10, 11, 11, 12, 12, 13, 13, 14, 15, 15, 16, 17, 17, 17, 19, 19, 20, 20, 21, 21, 22, 24, 24, 25, 25, 26, 26, 27, 27, 28, 29, 29, 30 }, aid2 { 13, 19, 18, 23, 44, 23, 31, 45, 10, 10, 31, 11, 18, 34, 22, 12, 15, 14, 23, 14, 16, 32, 16, 33, 35, 18, 20, 21, 24, 26, 22, 36, 27, 37, 28, 25, 38, 29, 31, 30, 39, 28, 40, 41, 30, 42, 43 }, order { single, single, double, single, single, double, single, single, single, double, double, single, single, single, single, double, single, single, single, double, single, single, double, single, single, single, double, single, single, double, single, single, double, single, double, double, single, single, single, single, single, 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 }, conformers { { x { { 35749, 10, -4 }, { -2679, 10, -3 }, { 15095, 10, -4 }, { -6664, 10, -4 }, { 44376, 10, -4 }, { -8652, 10, -3 }, { -76197, 10, -4 }, { 64639, 10, -4 }, { -15997, 10, -4 }, { -75996, 10, -4 }, { -2783, 10, -4 }, { 7104, 10, -4 }, { 23112, 10, -4 }, { 2005, 10, -3 }, { 28, 10, -3 }, { 13227, 10, -4 }, { -39328, 10, -4 }, { -26985, 10, -4 }, { 46268, 10, -4 }, { -5163, 10, -3 }, { -38863, 10, -4 }, { -63468, 10, -4 }, { 4239, 10, -4 }, { 45774, 10, -4 }, { 56371, 10, -4 }, { 57362, 10, -4 }, { -50701, 10, -4 }, { -63003, 10, -4 }, { 67464, 10, -4 }, { 67961, 10, -4 }, { 55855, 10, -4 }, { 27685, 10, -4 }, { -676, 10, -3 }, { -17517, 10, -4 }, { 15567, 10, -4 }, { -51836, 10, -4 }, { -29541, 10, -4 }, { 37179, 10, -4 }, { 57797, 10, -4 }, { -50339, 10, -4 }, { -72017, 10, -4 }, { 75823, 10, -4 }, { 76596, 10, -4 }, { 13087, 10, -4 }, { 44126, 10, -4 } }, y { { -2215, 10, -3 }, { -14654, 10, -4 }, { 17688, 10, -4 }, { 1198, 10, -3 }, { 18661, 10, -4 }, { 3001, 10, -4 }, { -15386, 10, -4 }, { 26911, 10, -4 }, { -1637, 10, -4 }, { -3531, 10, -4 }, { -6737, 10, -4 }, { -1321, 10, -4 }, { -171, 10, -2 }, { -6503, 10, -4 }, { -17332, 10, -4 }, { -22515, 10, -4 }, { 1726, 10, -4 }, { -5636, 10, -4 }, { -13152, 10, -4 }, { -4381, 10, -4 }, { 14897, 10, -4 }, { 2684, 10, -4 }, { 9759, 10, -4 }, { -2192, 10, -4 }, { 6871, 10, -4 }, { -15049, 10, -4 }, { 2196, 10, -3 }, { 15855, 10, -4 }, { 4973, 10, -4 }, { -5987, 10, -4 }, { 18299, 10, -4 }, { -2573, 10, -4 }, { -2214, 10, -3 }, { 5652, 10, -4 }, { -30776, 10, -4 }, { -14677, 10, -4 }, { 20214, 10, -4 }, { -999, 10, -4 }, { -23566, 10, -4 }, { 32245, 10, -4 }, { 21671, 10, -4 }, { 11919, 10, -4 }, { -7465, 10, -4 }, { 25117, 10, -4 }, { 26403, 10, -4 } }, z { { -1933, 10, -4 }, { 13218, 10, -4 }, { -22213, 10, -4 }, { -25472, 10, -4 }, { 23722, 10, -4 }, { 3243, 10, -4 }, { 9345, 10, -4 }, { 17554, 10, -4 }, { -3053, 10, -4 }, { 5238, 10, -4 }, { -29, 10, -2 }, { -11119, 10, -4 }, { -2258, 10, -4 }, { -10797, 10, -4 }, { 5639, 10, -4 }, { 596, 10, -3 }, { 2463, 10, -4 }, { 4684, 10, -4 }, { -1557, 10, -4 }, { 4902, 10, -4 }, { -2108, 10, -4 }, { 2769, 10, -4 }, { -20147, 10, -4 }, { 7058, 10, -4 }, { 7431, 10, -4 }, { -9799, 10, -4 }, { -4243, 10, -4 }, { -1802, 10, -4 }, { -811, 10, -4 }, { -9424, 10, -4 }, { 16411, 10, -4 }, { -17469, 10, -4 }, { 12267, 10, -4 }, { -9944, 10, -4 }, { 12622, 10, -4 }, { 8403, 10, -4 }, { -3766, 10, -4 }, { 13598, 10, -4 }, { -16532, 10, -4 }, { -7717, 10, -4 }, { -3557, 10, -4 }, { -672, 10, -4 }, { -15843, 10, -4 }, { -28297, 10, -4 }, { 29741, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "037E254D00000003" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1175673, 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 { 76326, 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 { "10 15 18334574659139574802", "10165383 225 18409171026792231222", "11135926 11 12750955460869613061", "11456790 92 18340756041525207498", "11991303 11 16415468376711637941", "12516196 113 18040720238267818247", "12539765 74 17489597727437786039", "13165053 68 17771895302339813863", "13560911 43 16660369182205500781", "13692114 37 18188493591903836139", "14028597 1 15719387287672811745", "14170010 4 18334298664778432423", "14251764 18 17240208733139439503", "14556957 393 16343712014573965177", "14849402 71 18187938321003624805", "14933364 13 18272370858413861035", "15131766 46 17630591539805602296", "15183329 4 16153715310267202973", "15419008 47 18413106139267561393", "15840311 113 18273216408467253668", "15849732 13 18410016520346527799", "18365409 1 18270118041042132935", "18681886 176 18260551130517937571", "20157964 124 17775568637470029130", "20511986 3 18114453462705299347", "20567600 234 18411135861495216072", "20567600 247 12685101401107684192", "21033648 29 18337667616125488394", "21130935 74 18188211988236173907", "21641784 216 14907909257742254722", "21792938 131 16516524379569681466", "22122407 14 17775574126090022800", "22224240 67 18114183038083576370", "23559900 14 17894920654982865347", "24771293 8 18262794198483677756", "249057 3 17275385392237388422", "3044373 193 17775291568881792756", "3383291 50 17676780842219809211", "34797466 226 17703795799162530614", "397830 11 18200597020038638115", "437795 51 18272366481863344120", "44317340 157 17489300919385500306", "4625314 4 17918274234380177039", "57527293 21 18043232739308835330", "653340 110 17679577840011569597" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 58105, 10, -2 }, { 2229, 10, -2 }, { 233, 10, -2 }, { 166, 10, -2 }, { 208, 10, -1 }, { 49, 10, -2 }, { 36, 10, -2 }, { 493, 10, -2 }, { -648, 10, -2 }, { -188, 10, -2 }, { -59, 10, -2 }, { -189, 10, -2 }, { 101, 10, -2 }, { 318, 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 { 1277948, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3105, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 3, 79, 58, 63, 66, 76, 33, 28, 16, 26, 29, 27, 23, 70, 35, 51, 82, 71, 34, 39, 78, 48, 18, 46, 77, 24, 17, 42, 8, 32, 7, 41, 56, 37, 50, 75, 44, 72, 52, 60, 40, 12, 49, 6, 68, 4, 31, 25, 73, 84, 43, 47, 36, 81, 22, 11, 74, 54, 5, 83, 15, 69, 80, 57, 30, 65, 45, 38, 14, 19, 2, 10, 67, 64, 53, 62, 59, 13, 9, 21, 61, 1, 20, 85, 55 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "45", "1 -0.17", "10 0.91", "11 0.12", "12 0.09", "13 0.08", "14 -0.15", "15 -0.15", "16 -0.15", "17 0.09", "18 0.54", "19 0.08", "2 -0.57", "20 -0.15", "21 -0.15", "22 0.13", "23 0.63", "24 -0.15", "25 0.09", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.65", "30 -0.15", "31 0.63", "32 0.15", "33 0.15", "34 0.37", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.57", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.5", "45 0.5", "5 -0.65", "6 -0.52", "7 -0.52", "8 -0.57", "9 -0.55" } }, { 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 { 8, 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 { "15", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 6 anion", "1 7 acceptor", "1 8 acceptor", "1 9 donor", "3 3 4 23 anion", "3 5 8 31 anion", "6 11 12 13 14 15 16 rings", "6 17 20 21 22 27 28 rings", "6 19 24 25 26 29 30 rings" } } }, count { heavy-atom 31, 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 5 } } }