PC-Compound ::= { id { id cid 22612551 }, 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 }, element { cl, cl, s, o, o, o, o, o, 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, 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 } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 5, 5, 6, 7, 7, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 18, 18, 18, 19, 19, 19, 20, 21, 23, 23, 24, 25, 25, 26, 26, 28, 28, 29, 29, 30, 31, 32, 32, 33, 33, 33, 35, 35, 36, 36, 37, 37, 40, 40, 40, 41, 41, 41 }, aid2 { 34, 38, 20, 22, 24, 40, 31, 41, 27, 39, 72, 39, 21, 22, 22, 27, 57, 26, 28, 33, 13, 14, 18, 42, 15, 43, 44, 16, 45, 46, 17, 47, 48, 17, 49, 50, 51, 52, 19, 53, 54, 20, 55, 56, 21, 23, 24, 25, 32, 31, 58, 27, 30, 29, 35, 30, 36, 59, 34, 34, 60, 39, 61, 62, 37, 63, 38, 64, 38, 65, 66, 67, 68, 69, 70, 71 }, order { single, single, single, single, single, single, single, single, double, single, single, double, single, 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, single, single, single, single, double, single, single, double, double, single, single, single, double, double, single, single, single, single, double, single, single, single, single, single, double, single, double, 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 }, conformers { { x { { -59118, 10, -4 }, { 98411, 10, -4 }, { -3779, 10, -4 }, { -18787, 10, -4 }, { -54281, 10, -4 }, { 2544, 10, -3 }, { 43808, 10, -4 }, { 41438, 10, -4 }, { -2695, 10, -4 }, { 18335, 10, -4 }, { 52231, 10, -4 }, { -515, 10, -2 }, { -55743, 10, -4 }, { -62338, 10, -4 }, { -69315, 10, -4 }, { -75901, 10, -4 }, { -80042, 10, -4 }, { -38165, 10, -4 }, { -31654, 10, -4 }, { -18585, 10, -4 }, { -16024, 10, -4 }, { 4666, 10, -4 }, { -26397, 10, -4 }, { -27498, 10, -4 }, { -35438, 10, -4 }, { 42163, 10, -4 }, { 27894, 10, -4 }, { 64236, 10, -4 }, { 61639, 10, -4 }, { 47672, 10, -4 }, { -45581, 10, -4 }, { -37641, 10, -4 }, { 50499, 10, -4 }, { -46683, 10, -4 }, { 77064, 10, -4 }, { 72354, 10, -4 }, { 87536, 10, -4 }, { 85241, 10, -4 }, { 44904, 10, -4 }, { -22299, 10, -4 }, { -66064, 10, -4 }, { -50283, 10, -4 }, { -48247, 10, -4 }, { -56237, 10, -4 }, { -63252, 10, -4 }, { -59692, 10, -4 }, { -72301, 10, -4 }, { -68471, 10, -4 }, { -75441, 10, -4 }, { -83498, 10, -4 }, { -81902, 10, -4 }, { -89461, 10, -4 }, { -39634, 10, -4 }, { -31322, 10, -4 }, { -38288, 10, -4 }, { -29973, 10, -4 }, { 21835, 10, -4 }, { -34591, 10, -4 }, { 42356, 10, -4 }, { -38425, 10, -4 }, { 6026, 10, -3 }, { 4426, 10, -3 }, { 79024, 10, -4 }, { 70551, 10, -4 }, { 97576, 10, -4 }, { -32617, 10, -4 }, { -20956, 10, -4 }, { -15622, 10, -4 }, { -72697, 10, -4 }, { -71329, 10, -4 }, { -63495, 10, -4 }, { 40023, 10, -4 } }, y { { -42912, 10, -4 }, { 2634, 10, -3 }, { 20071, 10, -4 }, { -19002, 10, -4 }, { -23925, 10, -4 }, { -16275, 10, -4 }, { -27087, 10, -4 }, { -4835, 10, -4 }, { -5624, 10, -4 }, { 6081, 10, -4 }, { -6807, 10, -4 }, { 27748, 10, -4 }, { 331, 10, -2 }, { 18617, 10, -4 }, { 40071, 10, -4 }, { 25611, 10, -4 }, { 30994, 10, -4 }, { 2036, 10, -3 }, { 18914, 10, -4 }, { 11454, 10, -4 }, { -2028, 10, -4 }, { 5215, 10, -4 }, { -11909, 10, -4 }, { -201, 10, -2 }, { -13267, 10, -4 }, { -152, 10, -4 }, { -432, 10, -3 }, { -38, 10, -3 }, { 10743, 10, -4 }, { 10759, 10, -4 }, { -22817, 10, -4 }, { -29649, 10, -4 }, { -18864, 10, -4 }, { -31008, 10, -4 }, { -3527, 10, -4 }, { 19148, 10, -4 }, { 4953, 10, -4 }, { 16123, 10, -4 }, { -15963, 10, -4 }, { -9938, 10, -4 }, { -15914, 10, -4 }, { 36414, 10, -4 }, { 40166, 10, -4 }, { 24846, 10, -4 }, { 9493, 10, -4 }, { 15458, 10, -4 }, { 43203, 10, -4 }, { 49176, 10, -4 }, { 33876, 10, -4 }, { 18612, 10, -4 }, { 22602, 10, -4 }, { 36519, 10, -4 }, { 10569, 10, -4 }, { 25923, 10, -4 }, { 13838, 10, -4 }, { 28889, 10, -4 }, { 15593, 10, -4 }, { -7135, 10, -4 }, { 18013, 10, -4 }, { -36006, 10, -4 }, { -23632, 10, -4 }, { -25971, 10, -4 }, { -12143, 10, -4 }, { 27858, 10, -4 }, { 2668, 10, -4 }, { -11517, 10, -4 }, { 394, 10, -4 }, { -11737, 10, -4 }, { -19047, 10, -4 }, { -17174, 10, -4 }, { -5378, 10, -4 }, { -2508, 10, -3 } }, z { { 2353, 10, -4 }, { 12328, 10, -4 }, { 7968, 10, -4 }, { -16791, 10, -4 }, { 2515, 10, -3 }, { 406, 10, -3 }, { -30357, 10, -4 }, { -26422, 10, -4 }, { 5343, 10, -4 }, { 6385, 10, -4 }, { -1157, 10, -4 }, { -4722, 10, -4 }, { -18465, 10, -4 }, { 1168, 10, -4 }, { -17856, 10, -4 }, { 1743, 10, -4 }, { -11917, 10, -4 }, { -5692, 10, -4 }, { 804, 10, -3 }, { 7187, 10, -4 }, { 5805, 10, -4 }, { 6393, 10, -4 }, { 4882, 10, -4 }, { -6355, 10, -4 }, { 15415, 10, -4 }, { 5306, 10, -4 }, { 5259, 10, -4 }, { 866, 10, -4 }, { 8902, 10, -4 }, { 11624, 10, -4 }, { 14713, 10, -4 }, { -7058, 10, -4 }, { -8996, 10, -4 }, { 3476, 10, -4 }, { -3757, 10, -4 }, { 12514, 10, -4 }, { -43, 10, -4 }, { 7967, 10, -4 }, { -22672, 10, -4 }, { -27218, 10, -4 }, { 2463, 10, -3 }, { 1925, 10, -4 }, { -22225, 10, -4 }, { -25685, 10, -4 }, { -4866, 10, -4 }, { 11308, 10, -4 }, { -27924, 10, -4 }, { -11796, 10, -4 }, { 8942, 10, -4 }, { 54, 10, -2 }, { -18733, 10, -4 }, { -11006, 10, -4 }, { -10402, 10, -4 }, { -12235, 10, -4 }, { 15083, 10, -4 }, { 12311, 10, -4 }, { 7195, 10, -4 }, { 24363, 10, -4 }, { 17639, 10, -4 }, { -15848, 10, -4 }, { -10271, 10, -4 }, { -3568, 10, -4 }, { -10041, 10, -4 }, { 18761, 10, -4 }, { -3556, 10, -4 }, { -30524, 10, -4 }, { -23901, 10, -4 }, { -35689, 10, -4 }, { 32739, 10, -4 }, { 15117, 10, -4 }, { 26098, 10, -4 }, { -39182, 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 "01590A4700000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1012769, 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 { 66124, 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 { "10190206 1 18261094289615402503", "10369192 42 18263073320209356749", "10835480 77 18272649035320217504", "11456790 92 13406798787966693460", "11991303 11 18115028503413516007", "12539745 222 16298671685854638363", "13540713 4 18199452437298579505", "13947935 32 18263084473727883400", "150020 25 18342460314386268204", "15131766 46 14420147263750088679", "1577012 14 17967524676251079288", "23576562 1 18187924019348214885", "25269216 80 17896341231826201374", "4073 2 18412825772570825746", "4403749 210 18342451591075620362", "44249763 50 18333448724862678044", "44802255 64 18201995547759125407", "4874694 18 18130779037340313180", "4938544 92 18333448742712128779", "513202 73 18263368152502014003", "6009941 240 18408602552229004904", "6698420 124 18055929706039110545" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 80706, 10, -2 }, { 2827, 10, -2 }, { 469, 10, -2 }, { 218, 10, -2 }, { 4157, 10, -2 }, { 5, 10, -2 }, { 118, 10, -2 }, { -1752, 10, -2 }, { -288, 10, -2 }, { -1246, 10, -2 }, { 116, 10, -2 }, { -86, 10, -2 }, { 101, 10, -2 }, { 738, 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 { 1713879, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 4566, 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, 28, 33, 23, 15, 14, 19, 25, 31, 36, 18, 7, 4, 26, 21, 11, 35, 22, 27, 6, 5, 13, 10, 29, 16, 32, 30, 8, 24, 9, 20, 17, 12, 34, 3, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "41", "1 -0.18", "10 -0.49", "11 0.05", "19 0.18", "2 -0.18", "20 -0.14", "21 0.17", "22 0.44", "23 0.05", "24 0.08", "25 -0.15", "26 -0.24", "27 0.71", "28 -0.15", "3 -0.08", "30 -0.15", "31 0.08", "32 -0.15", "33 0.32", "34 0.18", "35 -0.15", "36 -0.15", "37 -0.15", "38 0.18", "39 0.66", "4 -0.36", "40 0.28", "41 0.28", "5 -0.36", "57 0.37", "58 0.15", "59 0.15", "6 -0.57", "60 0.15", "63 0.15", "64 0.15", "65 0.15", "7 -0.65", "72 0.5", "8 -0.57", "9 -0.57" } }, { 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 { 122, 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 { "13", "1 10 donor", "1 11 cation", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 8 acceptor", "3 7 8 39 anion", "5 11 26 28 29 30 rings", "5 3 9 20 21 22 rings", "6 12 13 14 15 16 17 rings", "6 23 24 25 31 32 34 rings", "6 28 29 35 36 37 38 rings" } } }, count { heavy-atom 41, 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 3 } }