PC-Compounds ::= { { id { id cid 70179940 }, 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 }, element { f, o, o, o, o, o, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 16, 16, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 22, 22, 23, 23, 23, 24, 24, 25, 25 }, aid2 { 26, 7, 9, 11, 20, 17, 49, 27, 52, 27, 8, 12, 28, 11, 29, 30, 10, 16, 13, 15, 31, 32, 33, 34, 35, 19, 36, 37, 15, 17, 18, 38, 17, 39, 21, 22, 40, 41, 42, 23, 43, 44, 24, 45, 25, 46, 27, 47, 48, 26, 50, 26, 51 }, order { single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single } }, stereo { tetrahedral { center 7, above 2, top 8, bottom 12, below 28, parity any, 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, 51, 52 }, conformers { { x { { -70771, 10, -4 }, { 1636, 10, -3 }, { 39884, 10, -4 }, { -9454, 10, -4 }, { 42445, 10, -4 }, { 59849, 10, -4 }, { 25368, 10, -4 }, { 39809, 10, -4 }, { 4095, 10, -4 }, { -7599, 10, -4 }, { 42374, 10, -4 }, { 22886, 10, -4 }, { -7013, 10, -4 }, { -20734, 10, -4 }, { -20014, 10, -4 }, { 3376, 10, -4 }, { -9039, 10, -4 }, { -33728, 10, -4 }, { -4152, 10, -4 }, { 42107, 10, -4 }, { -39489, 10, -4 }, { -40481, 10, -4 }, { 3931, 10, -3 }, { -52004, 10, -4 }, { -52996, 10, -4 }, { -58756, 10, -4 }, { 48367, 10, -4 }, { 23721, 10, -4 }, { 46585, 10, -4 }, { 42103, 10, -4 }, { 52829, 10, -4 }, { 35943, 10, -4 }, { 23974, 10, -4 }, { 12703, 10, -4 }, { 29867, 10, -4 }, { -16485, 10, -4 }, { 592, 10, -4 }, { -29126, 10, -4 }, { 12428, 10, -4 }, { -11824, 10, -4 }, { -406, 10, -3 }, { 5557, 10, -4 }, { 52461, 10, -4 }, { 35386, 10, -4 }, { -3436, 10, -3 }, { -36132, 10, -4 }, { 40699, 10, -4 }, { 28949, 10, -4 }, { -377, 10, -4 }, { -56493, 10, -4 }, { -58257, 10, -4 }, { 48438, 10, -4 } }, y { { 21723, 10, -4 }, { -21673, 10, -4 }, { 3245, 10, -4 }, { 18301, 10, -4 }, { 38908, 10, -4 }, { 26279, 10, -4 }, { -18492, 10, -4 }, { -19321, 10, -4 }, { -15602, 10, -4 }, { -23175, 10, -4 }, { -10198, 10, -4 }, { -2806, 10, -3 }, { -3809, 10, -3 }, { -2898, 10, -4 }, { -16822, 10, -4 }, { -1677, 10, -4 }, { 4675, 10, -4 }, { 3508, 10, -4 }, { -44129, 10, -4 }, { 1228, 10, -3 }, { 6935, 10, -4 }, { 6236, 10, -4 }, { 26447, 10, -4 }, { 13085, 10, -4 }, { 12387, 10, -4 }, { 15811, 10, -4 }, { 30318, 10, -4 }, { -8325, 10, -4 }, { -1663, 10, -3 }, { -29611, 10, -4 }, { -11216, 10, -4 }, { -12926, 10, -4 }, { -38474, 10, -4 }, { -26974, 10, -4 }, { -26216, 10, -4 }, { -4217, 10, -3 }, { -41405, 10, -4 }, { -2275, 10, -3 }, { 428, 10, -3 }, { -41223, 10, -4 }, { -55056, 10, -4 }, { -40913, 10, -4 }, { 11369, 10, -4 }, { 9815, 10, -4 }, { 488, 10, -3 }, { 3632, 10, -4 }, { 3363, 10, -3 }, { 27034, 10, -4 }, { 21766, 10, -4 }, { 15755, 10, -4 }, { 14513, 10, -4 }, { 414, 10, -2 } }, z { { 1143, 10, -4 }, { -1179, 10, -4 }, { -3632, 10, -4 }, { -1262, 10, -4 }, { 10412, 10, -4 }, { 3047, 10, -4 }, { 9396, 10, -4 }, { 4424, 10, -4 }, { -835, 10, -4 }, { -158, 10, -4 }, { -752, 10, -3 }, { 20977, 10, -4 }, { 228, 10, -4 }, { -207, 10, -4 }, { 158, 10, -4 }, { -12, 10, -2 }, { -885, 10, -4 }, { 147, 10, -4 }, { -13491, 10, -4 }, { -14375, 10, -4 }, { 1238, 10, -3 }, { -1175, 10, -3 }, { -9685, 10, -4 }, { 12717, 10, -4 }, { -11414, 10, -4 }, { 819, 10, -4 }, { 1745, 10, -4 }, { 13179, 10, -4 }, { 12617, 10, -4 }, { 1402, 10, -4 }, { -10654, 10, -4 }, { -15965, 10, -4 }, { 17756, 10, -4 }, { 24857, 10, -4 }, { 29202, 10, -4 }, { 3976, 10, -4 }, { 7383, 10, -4 }, { 664, 10, -4 }, { -1948, 10, -4 }, { -20749, 10, -4 }, { -12841, 10, -4 }, { -17394, 10, -4 }, { -17868, 10, -4 }, { -22676, 10, -4 }, { 21746, 10, -4 }, { -21371, 10, -4 }, { -17818, 10, -4 }, { -6149, 10, -4 }, { -1712, 10, -4 }, { 22238, 10, -4 }, { -20673, 10, -4 }, { 17768, 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 "042EDC6400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 701061, 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 { 45729, 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 { "10673678 19 18412268303096043513", "10937287 8 18337673126284094694", "12236239 1 17558820690916572427", "12422481 6 17313376842395493620", "12788726 201 17561094578761281056", "12925494 130 18338795735918746536", "13140716 1 18408325471489427203", "13383668 362 18335125506376998714", "13583140 156 17168978976873682059", "13878862 14 18042387080594429485", "14251764 75 18336552723845765836", "146900 427 18335145245713692329", "14790565 3 18341336604548691113", "17980427 23 18197467746276007970", "18681886 176 18268421331507196058", "20715895 44 18412825794214687896", "21033648 144 18259978280379796423", "21033648 29 17022894619586077637", "21049683 118 17822002138133117818", "21285901 2 12966839092430552210", "21344244 78 17827339009325405098", "21716022 299 15049778010788200478", "22122407 14 18266752277209364937", "23558518 356 17902794398982253590", "23559900 14 18271534091811968510", "249057 3 18340492180130704126", "3472631 163 18343866627779656654", "5104073 3 18187083974698558386" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 51903, 10, -2 }, { 137, 10, -1 }, { 495, 10, -2 }, { 13, 10, -1 }, { 727, 10, -2 }, { 184, 10, -2 }, { 2, 10, -1 }, { -1634, 10, -2 }, { 37, 10, -2 }, { -543, 10, -2 }, { 1, 10, -2 }, { -17, 10, -2 }, { 32, 10, -2 }, { -78, 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 { 1085537, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2963, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 33, 48, 67, 18, 106, 93, 75, 52, 90, 12, 55, 82, 97, 36, 31, 26, 47, 102, 62, 65, 96, 85, 76, 37, 56, 99, 61, 53, 68, 11, 73, 84, 2, 23, 94, 100, 78, 66, 70, 69, 54, 60, 8, 42, 34, 22, 35, 27, 29, 20, 17, 88, 71, 44, 40, 24, 49, 57, 91, 39, 45, 50, 87, 15, 83, 38, 92, 6, 72, 80, 30, 105, 43, 81, 104, 3, 89, 14, 58, 32, 79, 63, 101, 16, 41, 9, 25, 28, 51, 95, 98, 46, 19, 21, 64, 77, 13, 5, 103, 86, 10, 4, 74, 59, 7 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "30", "1 -0.19", "10 -0.14", "11 0.28", "13 0.14", "15 -0.15", "16 -0.15", "17 0.08", "2 -0.36", "20 0.28", "21 -0.15", "22 -0.15", "23 0.06", "24 -0.15", "25 -0.15", "26 0.19", "27 0.66", "3 -0.56", "38 0.15", "39 0.15", "4 -0.53", "45 0.15", "46 0.15", "49 0.45", "5 -0.65", "50 0.15", "51 0.15", "52 0.5", "6 -0.57", "7 0.28", "9 0.08" } }, { 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 { 1, 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 { "9", "1 19 hydrophobe", "1 2 acceptor", "1 3 acceptor", "1 4 donor", "1 5 acceptor", "1 6 acceptor", "3 5 6 27 anion", "6 18 21 22 24 25 26 rings", "6 9 10 14 15 16 17 rings" } } }, count { heavy-atom 27, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }