PC-Compound ::= { id { id cid 388431 }, 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, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73 }, element { o, o, o, o, 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, 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, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 21, 23, 23, 25, 25, 26, 26, 27, 27, 28, 29, 29, 30, 30, 32, 33, 33, 34, 34, 35, 35, 35, 36, 36, 37, 37, 38, 39, 39, 39, 40, 40, 40 }, aid2 { 22, 24, 31, 39, 31, 12, 13, 14, 15, 16, 20, 19, 21, 22, 22, 24, 26, 20, 29, 20, 30, 21, 27, 15, 41, 42, 16, 43, 44, 17, 45, 46, 47, 48, 49, 50, 18, 51, 52, 19, 53, 54, 55, 56, 23, 24, 25, 28, 31, 33, 34, 28, 35, 57, 32, 58, 32, 59, 60, 36, 61, 37, 62, 63, 64, 65, 38, 66, 38, 67, 68, 40, 69, 70, 71, 72, 73 }, order { double, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, 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, double, single, single, double, single, double, single, single, double, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, 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, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73 }, conformers { { x { { 13999, 10, -4 }, { 55739, 10, -4 }, { 60058, 10, -4 }, { 68235, 10, -4 }, { -4469, 10, -3 }, { -72787, 10, -4 }, { 16304, 10, -4 }, { 35161, 10, -4 }, { -90974, 10, -4 }, { -94239, 10, -4 }, { 18049, 10, -4 }, { -52756, 10, -4 }, { -50097, 10, -4 }, { -30708, 10, -4 }, { -67309, 10, -4 }, { -64555, 10, -4 }, { -21682, 10, -4 }, { -6986, 10, -4 }, { 2306, 10, -4 }, { -86648, 10, -4 }, { 23975, 10, -4 }, { 21362, 10, -4 }, { 37261, 10, -4 }, { 43601, 10, -4 }, { 44718, 10, -4 }, { 41026, 10, -4 }, { 2548, 10, -3 }, { 38753, 10, -4 }, { -104383, 10, -4 }, { -10755, 10, -3 }, { 5875, 10, -3 }, { -113246, 10, -4 }, { 46792, 10, -4 }, { 40902, 10, -4 }, { 18616, 10, -4 }, { 52435, 10, -4 }, { 46545, 10, -4 }, { 52311, 10, -4 }, { 73404, 10, -4 }, { 72828, 10, -4 }, { -48802, 10, -4 }, { -52368, 10, -4 }, { -44349, 10, -4 }, { -497, 10, -2 }, { -27573, 10, -4 }, { -29249, 10, -4 }, { -72924, 10, -4 }, { -6801, 10, -3 }, { -64932, 10, -4 }, { -68171, 10, -4 }, { -22833, 10, -4 }, { -24363, 10, -4 }, { -3976, 10, -4 }, { -589, 10, -3 }, { -669, 10, -4 }, { 1188, 10, -4 }, { 44292, 10, -4 }, { -107928, 10, -4 }, { -113717, 10, -4 }, { -123961, 10, -4 }, { 46895, 10, -4 }, { 36525, 10, -4 }, { 23578, 10, -4 }, { 8167, 10, -4 }, { 18737, 10, -4 }, { 5691, 10, -3 }, { 46467, 10, -4 }, { 56705, 10, -4 }, { 78519, 10, -4 }, { 78814, 10, -4 }, { 82883, 10, -4 }, { 67568, 10, -4 }, { 67274, 10, -4 } }, y { { 24277, 10, -4 }, { 368, 10, -3 }, { -231, 10, -2 }, { -21303, 10, -4 }, { -5839, 10, -4 }, { -883, 10, -4 }, { 1652, 10, -4 }, { 14796, 10, -4 }, { 12846, 10, -4 }, { -9289, 10, -4 }, { -22184, 10, -4 }, { -11751, 10, -4 }, { 7318, 10, -4 }, { -4674, 10, -4 }, { -13546, 10, -4 }, { 6151, 10, -4 }, { -3083, 10, -4 }, { -1756, 10, -4 }, { 172, 10, -4 }, { 98, 10, -3 }, { -10252, 10, -4 }, { 14342, 10, -4 }, { -9477, 10, -4 }, { 352, 10, -3 }, { -21274, 10, -4 }, { 2772, 10, -3 }, { -33416, 10, -4 }, { -33499, 10, -4 }, { 14298, 10, -4 }, { -7157, 10, -4 }, { -21855, 10, -4 }, { 4548, 10, -4 }, { 30107, 10, -4 }, { 37778, 10, -4 }, { -46298, 10, -4 }, { 4255, 10, -3 }, { 50222, 10, -4 }, { 52607, 10, -4 }, { -23789, 10, -4 }, { -2514, 10, -3 }, { -21618, 10, -4 }, { -5487, 10, -4 }, { 11927, 10, -4 }, { 14177, 10, -4 }, { -13841, 10, -4 }, { 358, 10, -3 }, { -17161, 10, -4 }, { -21181, 10, -4 }, { 73, 10, -3 }, { 16331, 10, -4 }, { -11745, 10, -4 }, { 5799, 10, -4 }, { -10691, 10, -4 }, { 6717, 10, -4 }, { 9307, 10, -4 }, { -7932, 10, -4 }, { -42805, 10, -4 }, { 23837, 10, -4 }, { -15394, 10, -4 }, { 5987, 10, -4 }, { 22397, 10, -4 }, { 36046, 10, -4 }, { -51359, 10, -4 }, { -44613, 10, -4 }, { -52866, 10, -4 }, { 44414, 10, -4 }, { 58048, 10, -4 }, { 62295, 10, -4 }, { -32463, 10, -4 }, { -14656, 10, -4 }, { -25692, 10, -4 }, { -16619, 10, -4 }, { -34136, 10, -4 } }, z { { 6483, 10, -4 }, { 588, 10, -4 }, { -13403, 10, -4 }, { 8039, 10, -4 }, { -2033, 10, -4 }, { -3429, 10, -4 }, { 9889, 10, -4 }, { 3226, 10, -4 }, { 1696, 10, -4 }, { -7255, 10, -4 }, { 11702, 10, -4 }, { -12779, 10, -4 }, { 1608, 10, -4 }, { -6159, 10, -4 }, { -8386, 10, -4 }, { 6489, 10, -4 }, { 6072, 10, -4 }, { 195, 10, -3 }, { 13891, 10, -4 }, { -2978, 10, -4 }, { 8956, 10, -4 }, { 6684, 10, -4 }, { 5165, 10, -4 }, { 2548, 10, -4 }, { 4102, 10, -4 }, { 311, 10, -4 }, { 10598, 10, -4 }, { 6844, 10, -4 }, { 1998, 10, -4 }, { -6677, 10, -4 }, { 141, 10, -4 }, { -2102, 10, -4 }, { -12165, 10, -4 }, { 9976, 10, -4 }, { 13676, 10, -4 }, { -14976, 10, -4 }, { 7164, 10, -4 }, { -5313, 10, -4 }, { -18537, 10, -4 }, { -33603, 10, -4 }, { -15483, 10, -4 }, { -21795, 10, -4 }, { 9701, 10, -4 }, { -6966, 10, -4 }, { -11326, 10, -4 }, { -13246, 10, -4 }, { -17088, 10, -4 }, { -535, 10, -4 }, { 16026, 10, -4 }, { 835, 10, -3 }, { 1271, 10, -3 }, { 11885, 10, -4 }, { -366, 10, -3 }, { -4937, 10, -4 }, { 19199, 10, -4 }, { 21188, 10, -4 }, { 6088, 10, -4 }, { 5753, 10, -4 }, { -10111, 10, -4 }, { -1749, 10, -4 }, { -19825, 10, -4 }, { 19773, 10, -4 }, { 22018, 10, -4 }, { 16484, 10, -4 }, { 492, 10, -3 }, { -24695, 10, -4 }, { 14694, 10, -4 }, { -7501, 10, -4 }, { -1422, 10, -3 }, { -15829, 10, -4 }, { -37869, 10, -4 }, { -38035, 10, -4 }, { -36455, 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 "0005ED4F00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1315768, 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 { 55854, 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 { "10675989 125 18335979861397560168", "11135609 127 18338793528416553424", "11181472 205 18272376339773592017", "11607047 191 17557961104742097832", "11607047 74 17703785968905718952", "12089408 11 18272368703627376373", "12522641 24 18409166606057495804", "12664476 115 17676485029977164253", "13540713 4 17970645193040064674", "15276724 80 18408879625946100725", "15439362 3 18264771133666054872", "15530121 191 18040426661107911893", "1577012 14 18272082860294470469", "15840311 113 18408041831965153205", "19304671 126 18113899390227779161", "21792965 169 18201734946207168545", "23522609 53 18059594489926798881", "23569914 152 18057629662853042036", "4073 2 18189051053490004683", "4197921 191 18341894091942386121", "4516262 110 18337388369984375757", "45270241 37 18408604773512853167", "4625314 4 18410572890884616415" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 76484, 10, -2 }, { 3358, 10, -2 }, { 59, 10, -1 }, { 156, 10, -2 }, { 11948, 10, -2 }, { 523, 10, -2 }, { 111, 10, -2 }, { 175, 10, -2 }, { 1287, 10, -2 }, { -1988, 10, -2 }, { -22, 10, -2 }, { -351, 10, -2 }, { -106, 10, -2 }, { 8, 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 { 1644281, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 4163, 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, 18, 44, 11, 35, 17, 43, 23, 41, 29, 20, 31, 45, 3, 19, 13, 12, 38, 34, 40, 21, 46, 42, 6, 10, 9, 25, 33, 47, 50, 39, 14, 26, 15, 30, 22, 48, 2, 4, 27, 49, 7, 32, 37, 8, 5, 24, 16, 28, 36 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "46", "1 -0.57", "10 -0.62", "11 -0.62", "12 0.27", "13 0.27", "14 0.27", "15 0.37", "16 0.37", "19 0.3", "2 -0.57", "20 0.72", "21 0.43", "22 0.69", "23 0.09", "24 0.54", "25 0.09", "26 0.12", "27 0.17", "28 -0.15", "29 0.16", "3 -0.43", "30 0.16", "31 0.63", "32 -0.15", "33 -0.15", "34 -0.15", "35 0.14", "36 -0.15", "37 -0.15", "38 -0.15", "39 0.28", "4 -0.57", "5 -0.81", "57 0.15", "58 0.15", "59 0.15", "6 -0.84", "60 0.15", "61 0.15", "62 0.15", "66 0.15", "67 0.15", "68 0.15", "7 -0.48", "8 -0.24", "9 -0.62" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 112, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.02.08" }, value slist { "11", "1 1 acceptor", "1 10 acceptor", "1 2 acceptor", "1 4 acceptor", "1 5 cation", "4 6 9 10 20 cation", "6 11 21 23 25 27 28 rings", "6 26 33 34 36 37 38 rings", "6 5 6 12 13 15 16 rings", "6 7 8 21 22 23 24 rings", "6 9 10 20 29 30 32 rings" } } }, count { heavy-atom 40, 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 } }