PC-Compounds ::= { { id { id cid 60107100 }, 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 }, element { f, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 4, 5, 5, 6, 6, 7, 7, 8, 9, 9, 10, 10, 11, 12, 13, 14, 14, 15, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 24, 24, 25, 25, 26 }, aid2 { 23, 11, 15, 12, 5, 6, 10, 7, 9, 8, 12, 8, 27, 28, 11, 29, 13, 30, 13, 14, 31, 17, 18, 16, 32, 33, 19, 20, 21, 34, 22, 35, 24, 36, 25, 37, 23, 38, 23, 39, 26, 40, 26, 41, 42 }, order { single, single, single, double, single, single, single, double, single, double, single, single, single, single, double, single, double, single, single, single, single, double, single, single, single, single, double, single, single, single, double, single, single, single, double, single, double, single, single, single, double, single, single, 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 }, conformers { { x { { 83192, 10, -4 }, { -34014, 10, -4 }, { 28045, 10, -4 }, { 6001, 10, -4 }, { -1733, 10, -4 }, { 1897, 10, -3 }, { 6464, 10, -4 }, { 19516, 10, -4 }, { -15602, 10, -4 }, { 798, 10, -4 }, { -20659, 10, -4 }, { 29891, 10, -4 }, { -12276, 10, -4 }, { 44135, 10, -4 }, { -41478, 10, -4 }, { -55489, 10, -4 }, { 46826, 10, -4 }, { 54639, 10, -4 }, { -58752, 10, -4 }, { -65252, 10, -4 }, { 60019, 10, -4 }, { 67831, 10, -4 }, { 70522, 10, -4 }, { -71777, 10, -4 }, { -78278, 10, -4 }, { -8154, 10, -3 }, { 3392, 10, -4 }, { 28243, 10, -4 }, { -21916, 10, -4 }, { 7322, 10, -4 }, { -16679, 10, -4 }, { -37177, 10, -4 }, { -41549, 10, -4 }, { 38908, 10, -4 }, { 52749, 10, -4 }, { -51225, 10, -4 }, { -6283, 10, -3 }, { 62124, 10, -4 }, { 76013, 10, -4 }, { -74317, 10, -4 }, { -85879, 10, -4 }, { -91681, 10, -4 } }, y { { 7001, 10, -4 }, { -5002, 10, -4 }, { -19532, 10, -4 }, { -1601, 10, -4 }, { 9953, 10, -4 }, { 1708, 10, -4 }, { 20469, 10, -4 }, { 15255, 10, -4 }, { 8709, 10, -4 }, { -1413, 10, -3 }, { -3379, 10, -4 }, { -7548, 10, -4 }, { -15291, 10, -4 }, { -3665, 10, -4 }, { -7833, 10, -4 }, { -2771, 10, -4 }, { 6595, 10, -4 }, { -10319, 10, -4 }, { 10241, 10, -4 }, { -1108, 10, -3 }, { 10196, 10, -4 }, { -6717, 10, -4 }, { 354, 10, -3 }, { 14944, 10, -4 }, { -6377, 10, -4 }, { 6634, 10, -4 }, { 30766, 10, -4 }, { 20927, 10, -4 }, { 17531, 10, -4 }, { -22741, 10, -4 }, { -24832, 10, -4 }, { -3245, 10, -4 }, { -18677, 10, -4 }, { 11753, 10, -4 }, { -18295, 10, -4 }, { 16817, 10, -4 }, { -2123, 10, -3 }, { 18133, 10, -4 }, { -11885, 10, -4 }, { 25077, 10, -4 }, { -12845, 10, -4 }, { 10296, 10, -4 } }, z { { -6439, 10, -4 }, { -791, 10, -3 }, { 7699, 10, -4 }, { 804, 10, -4 }, { 1253, 10, -4 }, { 4019, 10, -4 }, { 4754, 10, -4 }, { 6494, 10, -4 }, { -1785, 10, -4 }, { -244, 10, -3 }, { -4925, 10, -4 }, { 4621, 10, -4 }, { -5301, 10, -4 }, { 1661, 10, -4 }, { 3772, 10, -4 }, { 1981, 10, -4 }, { -7399, 10, -4 }, { 7984, 10, -4 }, { 5804, 10, -4 }, { -3513, 10, -4 }, { -1014, 10, -3 }, { 5243, 10, -4 }, { -3818, 10, -4 }, { 4131, 10, -4 }, { -5187, 10, -4 }, { -1363, 10, -4 }, { 5969, 10, -4 }, { 9432, 10, -4 }, { -153, 10, -3 }, { -2789, 10, -4 }, { -7947, 10, -4 }, { 12795, 10, -4 }, { 5471, 10, -4 }, { -12748, 10, -4 }, { 15119, 10, -4 }, { 10072, 10, -4 }, { -655, 10, -3 }, { -17247, 10, -4 }, { 10173, 10, -4 }, { 7101, 10, -4 }, { -9471, 10, -4 }, { -2667, 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 "0395295C00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 771558, 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 { 35623, 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 { "10050765 1 18050568443600661895", "10299344 5 18335138696004506239", "10319688 140 16226873450835741674", "10670039 82 16271934779369759731", "10906281 52 18340220625599759291", "11315181 36 18261112985613141051", "12166972 35 17846495972325562241", "12236239 1 18408605859337738611", "12838862 33 18341315752403152944", "13914758 101 12895081708021895643", "14251764 18 18410290311673756859", "14251764 46 18040715875071551506", "14849402 71 18410295852224442465", "15183329 4 18342741814758171441", "15198563 99 16271658788386317929", "15301273 46 16989127543465056252", "15419008 47 14706921860921593535", "15439362 3 17975134550614604900", "15461852 350 16773789321511743613", "15849732 13 16988561316462345605", "16087824 20 18340207389349836313", "16120349 18 18040434425479802621", "18006028 8 17846498136224161929", "18681886 176 17988916804324183763", "20157964 124 17022903459150849118", "21150785 3 18131354115769727477", "21267235 1 18411136905852699082", "21521721 280 17458347455023371952", "21792934 111 18341600504672441816", "21792961 116 18187355481309083230", "22224240 67 16630521838972090454", "22311459 1 18341894090849966310", "23516275 137 18043263361588062827", "23522609 53 18264793037287517349", "23559900 14 18114461283914546665", "23576562 1 18196935689383686717", "23622692 88 17489586779418175597", "249057 3 15554441924817363253", "255183 451 18123192304167646310", "3178227 256 18338247037167797971", "335352 9 18342736343001322567", "34797466 226 15936412238864138974", "350125 39 18411698772968297409", "397830 11 15503239919086071269", "4017518 198 16988566813794035166", "4073 2 18041001795123701539", "4325135 7 18186803578243636340", "4340502 62 16515404058307955874", "4463277 17 18411981368698948008", "5283156 175 18409166589800714538", "5758199 1 18187082858044081731", "59755656 215 16988567879203788807", "59755656 520 18334570274833150751", "6009941 240 17168151164924050451", "6081469 158 15554453977118042420", "6328613 192 18336270132129773461", "6371380 46 18343298201732636715" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 51107, 10, -2 }, { 244, 10, -1 }, { 164, 10, -2 }, { 87, 10, -2 }, { 1174, 10, -2 }, { 14, 10, -2 }, { 3, 10, -2 }, { 2, 10, 0 }, { 219, 10, -2 }, { 25, 10, -2 }, { -17, 10, -2 }, { -51, 10, -2 }, { 1, 10, -2 }, { -132, 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 { 1135884, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 274, 10, 0 } } } } }, 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, 49, 33, 50, 22, 56, 54, 57, 55, 13, 43, 37, 24, 85, 11, 3, 72, 62, 84, 59, 64, 40, 19, 8, 46, 32, 15, 61, 23, 17, 26, 66, 35, 83, 70, 27, 75, 67, 7, 42, 86, 53, 68, 48, 14, 71, 45, 78, 47, 5, 34, 44, 73, 18, 41, 81, 52, 77, 30, 51, 25, 6, 16, 38, 20, 58, 2, 29, 4, 76, 39, 79, 69, 63, 74, 31, 28, 10, 9, 36, 60, 12, 65, 82, 21, 80 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "40", "1 -0.19", "10 -0.18", "11 0.08", "12 0.57", "13 -0.15", "14 0.09", "15 0.42", "16 -0.14", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.36", "20 -0.15", "21 -0.15", "22 -0.15", "23 0.19", "24 -0.15", "25 -0.15", "26 -0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.57", "30 0.15", "31 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 0.33", "40 0.15", "41 0.15", "42 0.15", "5 -0.2", "6 -0.24", "7 -0.15", "8 -0.15", "9 -0.11" } }, { 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 { "7", "1 2 acceptor", "1 3 acceptor", "1 4 cation", "5 4 5 6 7 8 rings", "6 14 17 18 21 22 23 rings", "6 16 19 20 24 25 26 rings", "6 4 5 9 10 11 13 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 1 } } }