PC-Compounds ::= { { id { id cid 6537446 }, 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, 61, 62, 63 }, element { s, s, o, o, o, o, o, o, n, n, n, n, n, n, 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, h, h, h, h, h, h, h, h, h, h, h, h }, charge { { aid 5, value -1 }, { aid 9, value 1 } } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 6, 7, 8, 8, 9, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 14, 14, 15, 16, 16, 16, 17, 17, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 24, 26, 26, 27, 27, 28, 29, 29, 30, 30, 33, 34, 37, 37, 37 }, aid2 { 27, 29, 15, 36, 25, 31, 32, 32, 33, 13, 37, 18, 19, 20, 24, 28, 29, 31, 25, 55, 56, 30, 33, 58, 34, 35, 36, 35, 36, 62, 63, 21, 22, 23, 25, 21, 38, 39, 22, 40, 41, 23, 42, 43, 44, 45, 46, 47, 48, 49, 26, 50, 51, 27, 28, 52, 53, 32, 30, 54, 31, 57, 34, 35, 59, 60, 61 }, order { single, single, single, single, double, double, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, 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, double, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 29, above 1, top 10, bottom 30, below 54, parity clockwise, type tetrahedral }, tetrahedral { center 30, above 12, top 29, bottom 31, below 57, parity clockwise, type tetrahedral }, planar { left 13, ltop -1, lbottom 8, right 34, rtop 35, rbottom 33, parity opposite, 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, 61, 62, 63 }, conformers { { x { { -8992, 10, -4 }, { -52211, 10, -4 }, { 77203, 10, -4 }, { -9339, 10, -4 }, { 16869, 10, -4 }, { 22157, 10, -4 }, { -41597, 10, -4 }, { -58222, 10, -4 }, { 40106, 10, -4 }, { 88, 10, -4 }, { 84707, 10, -4 }, { -3003, 10, -3 }, { -61724, 10, -4 }, { -66464, 10, -4 }, { -46383, 10, -4 }, { -75231, 10, -4 }, { 62451, 10, -4 }, { 42722, 10, -4 }, { 39416, 10, -4 }, { 51545, 10, -4 }, { 55993, 10, -4 }, { 52677, 10, -4 }, { 64739, 10, -4 }, { 26939, 10, -4 }, { 75387, 10, -4 }, { 15255, 10, -4 }, { 8423, 10, -4 }, { 10727, 10, -4 }, { -5426, 10, -4 }, { -1718, 10, -3 }, { -8524, 10, -4 }, { 17262, 10, -4 }, { -40842, 10, -4 }, { -52964, 10, -4 }, { -5522, 10, -3 }, { -66048, 10, -4 }, { -68265, 10, -4 }, { 34822, 10, -4 }, { 43072, 10, -4 }, { 37012, 10, -4 }, { 31793, 10, -4 }, { 5169, 10, -3 }, { 49308, 10, -4 }, { 54332, 10, -4 }, { 62507, 10, -4 }, { 56914, 10, -4 }, { 50814, 10, -4 }, { 71703, 10, -4 }, { 69396, 10, -4 }, { 28297, 10, -4 }, { 25812, 10, -4 }, { 1344, 10, -3 }, { 8182, 10, -4 }, { 713, 10, -4 }, { 93799, 10, -4 }, { 83113, 10, -4 }, { -18379, 10, -4 }, { -31222, 10, -4 }, { -68887, 10, -4 }, { -7795, 10, -3 }, { -65595, 10, -4 }, { -74254, 10, -4 }, { -83447, 10, -4 } }, y { { -12243, 10, -4 }, { -35182, 10, -4 }, { -10055, 10, -4 }, { 33186, 10, -4 }, { 1578, 10, -3 }, { 28578, 10, -4 }, { 702, 10, -3 }, { 24398, 10, -4 }, { -8097, 10, -4 }, { 12172, 10, -4 }, { 3343, 10, -4 }, { 10128, 10, -4 }, { 11499, 10, -4 }, { -14912, 10, -4 }, { -20599, 10, -4 }, { -35379, 10, -4 }, { -5812, 10, -4 }, { 6685, 10, -4 }, { -16068, 10, -4 }, { -13534, 10, -4 }, { 796, 10, -3 }, { -14651, 10, -4 }, { -12178, 10, -4 }, { -9453, 10, -4 }, { -4565, 10, -4 }, { -442, 10, -3 }, { -15607, 10, -4 }, { 8325, 10, -4 }, { 4437, 10, -4 }, { 14473, 10, -4 }, { 22537, 10, -4 }, { 1863, 10, -3 }, { 6876, 10, -4 }, { 266, 10, -3 }, { -11378, 10, -4 }, { -2793, 10, -3 }, { 33376, 10, -4 }, { 10324, 10, -4 }, { 12165, 10, -4 }, { -2649, 10, -3 }, { -11545, 10, -4 }, { -7774, 10, -4 }, { -24016, 10, -4 }, { 12903, 10, -4 }, { 14754, 10, -4 }, { -24647, 10, -4 }, { -1054, 10, -3 }, { -6325, 10, -4 }, { -22066, 10, -4 }, { -4413, 10, -4 }, { -20072, 10, -4 }, { -17886, 10, -4 }, { -24799, 10, -4 }, { 4903, 10, -4 }, { 4925, 10, -4 }, { 7848, 10, -4 }, { 19856, 10, -4 }, { 9362, 10, -4 }, { 33268, 10, -4 }, { 30725, 10, -4 }, { 43462, 10, -4 }, { -45428, 10, -4 }, { -31202, 10, -4 } }, z { { 4653, 10, -4 }, { -417, 10, -4 }, { 23366, 10, -4 }, { -5294, 10, -4 }, { -29227, 10, -4 }, { -11016, 10, -4 }, { 25219, 10, -4 }, { 5643, 10, -4 }, { -7682, 10, -4 }, { -335, 10, -4 }, { 623, 10, -3 }, { 503, 10, -3 }, { 1418, 10, -4 }, { -5716, 10, -4 }, { 5365, 10, -4 }, { -14167, 10, -4 }, { 5025, 10, -4 }, { -4494, 10, -4 }, { 5413, 10, -4 }, { -16355, 10, -4 }, { 2989, 10, -4 }, { 12888, 10, -4 }, { -8746, 10, -4 }, { -15173, 10, -4 }, { 12525, 10, -4 }, { -7514, 10, -4 }, { 313, 10, -4 }, { -7833, 10, -4 }, { 10619, 10, -4 }, { 10489, 10, -4 }, { 365, 10, -4 }, { -16972, 10, -4 }, { 13038, 10, -4 }, { 5142, 10, -4 }, { 1549, 10, -4 }, { -752, 10, -3 }, { 1181, 10, -4 }, { 2095, 10, -4 }, { -13955, 10, -4 }, { 3074, 10, -4 }, { 11758, 10, -4 }, { -25677, 10, -4 }, { -18636, 10, -4 }, { 12654, 10, -4 }, { -2644, 10, -4 }, { 1454, 10, -3 }, { 22901, 10, -4 }, { -14872, 10, -4 }, { -7697, 10, -4 }, { -24778, 10, -4 }, { -17715, 10, -4 }, { 9702, 10, -4 }, { -5631, 10, -4 }, { 19691, 10, -4 }, { 1045, 10, -3 }, { -2714, 10, -4 }, { 19974, 10, -4 }, { -5046, 10, -4 }, { -9744, 10, -4 }, { 5536, 10, -4 }, { 4444, 10, -4 }, { -15176, 10, -4 }, { -18412, 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 "0063C0E600000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1086168, 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 { 86829, 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 { "10391435 84 18131347493019951251", "10674148 151 8214145149533388038", "11135926 11 18261950744227099983", "13782708 43 17702117884822233374", "13811026 1 18272649056182708253", "14068700 675 18334012796077038972", "14394314 77 18336547123250415209", "14461889 52 17989204846200985826", "14856354 85 10087628313616358673", "15183329 4 17676206887863894247", "19304152 47 11527681803960634143", "20028762 73 18413394241347083526", "21130935 74 17917436376502941870", "21223535 225 16805597033172534509", "22149856 69 17346337997820614627", "24771293 8 18335142007830772268", "249057 3 18334581209972639837", "32027 91 17484824622871071087", "397830 11 17775000211016405458", "4098825 35 7997978972641507816", "4149490 64 18043256936796268595", "4280585 95 18409165528690539313", "4339292 15 15936961931324682722", "439807 62 18264494061125936999", "4403749 210 17988916769547830799", "4625314 4 18341898455285857768", "474113 269 17459170942378878474", "49967989 163 18189356699767839782", "6376802 137 17846226591755211363", "6703917 75 10591751121464258521", "99344 41 18410291384936072322" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 69408, 10, -2 }, { 2296, 10, -2 }, { 357, 10, -2 }, { 17, 10, -1 }, { 236, 10, -2 }, { 7, 10, -2 }, { -18, 10, -2 }, { -1017, 10, -2 }, { 451, 10, -2 }, { -847, 10, -2 }, { -96, 10, -2 }, { 16, 10, -1 }, { 16, 10, -2 }, { -248, 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 { 1471435, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3913, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 6, 14, 12, 8, 16, 17, 2, 10, 15, 18, 5, 4, 11, 9, 7, 3, 13 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "39", "1 -0.45", "10 -0.39", "11 -0.8", "12 -0.65", "13 -0.51", "14 -0.57", "15 -0.51", "16 -0.88", "17 0.06", "18 0.5", "19 0.5", "2 0.18", "20 0.5", "24 0.64", "25 0.57", "26 -0.28", "27 0.37", "28 -0.14", "29 0.44", "3 -0.57", "30 0.28", "31 0.58", "32 1.05", "33 0.63", "34 0.54", "35 0.43", "36 0.46", "37 0.28", "4 -0.57", "5 -0.9", "55 0.37", "56 0.37", "58 0.37", "6 -0.9", "62 0.4", "63 0.4", "7 -0.57", "8 -0.22", "9 -1.01" } }, { 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 { 108, 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 { "17", "1 11 donor", "1 12 donor", "1 13 acceptor", "1 16 donor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 9 cation", "3 14 15 35 cation", "3 14 16 36 cation", "3 5 6 32 anion", "4 10 29 30 31 rings", "5 2 14 15 35 36 rings", "6 1 10 26 27 28 29 rings", "8 9 17 18 19 20 21 22 23 rings" } } }, count { heavy-atom 37, atom-chiral 2, atom-chiral-def 2, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 12 } } }