PC-Compounds ::= { { id { id cid 60823 }, 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, 74, 75, 76 }, element { f, o, o, o, o, o, 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, 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, h, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 5, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 16, 16, 17, 17, 17, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 22, 22, 24, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29, 29, 30, 30, 31, 31, 32, 32, 34, 34, 36, 37, 37, 38, 38, 39, 39, 40, 40, 41 }, aid2 { 33, 16, 61, 22, 67, 23, 35, 73, 35, 9, 10, 11, 23, 34, 64, 12, 14, 13, 42, 43, 15, 18, 19, 20, 44, 16, 45, 46, 15, 23, 21, 17, 47, 22, 48, 49, 25, 26, 50, 51, 52, 53, 54, 55, 27, 28, 24, 56, 35, 57, 58, 29, 59, 30, 60, 31, 62, 32, 63, 33, 65, 33, 66, 36, 68, 36, 69, 37, 38, 70, 39, 71, 40, 72, 41, 74, 41, 75, 76 }, order { single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, double, single, single, single, double, single, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 16, above 2, top 17, bottom 13, below 47, parity counterclockwise, type tetrahedral }, tetrahedral { center 22, above 3, top 24, bottom 17, below 56, parity counterclockwise, 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, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76 }, conformers { { x { { 42325, 10, -4 }, { 33901, 10, -4 }, { 58234, 10, -4 }, { -40484, 10, -4 }, { 59513, 10, -4 }, { 57344, 10, -4 }, { 3212, 10, -4 }, { -34511, 10, -4 }, { -8535, 10, -4 }, { 15803, 10, -4 }, { 1278, 10, -4 }, { -9533, 10, -4 }, { 24473, 10, -4 }, { -18115, 10, -4 }, { -11907, 10, -4 }, { 37416, 10, -4 }, { 45791, 10, -4 }, { 11949, 10, -4 }, { -13241, 10, -4 }, { -19352, 10, -4 }, { -17591, 10, -4 }, { 50315, 10, -4 }, { -31792, 10, -4 }, { 58126, 10, -4 }, { 19989, 10, -4 }, { 1417, 10, -3 }, { -23259, 10, -4 }, { -17439, 10, -4 }, { 30251, 10, -4 }, { 24429, 10, -4 }, { -28777, 10, -4 }, { -22957, 10, -4 }, { 32469, 10, -4 }, { -46784, 10, -4 }, { 58309, 10, -4 }, { -28626, 10, -4 }, { -58255, 10, -4 }, { -47392, 10, -4 }, { -70333, 10, -4 }, { -59471, 10, -4 }, { -7094, 10, -3 }, { 21382, 10, -4 }, { 13708, 10, -4 }, { 77, 10, -4 }, { 18521, 10, -4 }, { 26842, 10, -4 }, { 43434, 10, -4 }, { 54691, 10, -4 }, { 40142, 10, -4 }, { -6944, 10, -4 }, { -11783, 10, -4 }, { -23703, 10, -4 }, { -18631, 10, -4 }, { -1702, 10, -3 }, { -29745, 10, -4 }, { 41475, 10, -4 }, { 68506, 10, -4 }, { 53309, 10, -4 }, { 18373, 10, -4 }, { 7989, 10, -4 }, { 42168, 10, -4 }, { -23461, 10, -4 }, { -13066, 10, -4 }, { -26662, 10, -4 }, { 36513, 10, -4 }, { 26161, 10, -4 }, { 5244, 10, -3 }, { -33191, 10, -4 }, { -22842, 10, -4 }, { -32921, 10, -4 }, { -58624, 10, -4 }, { -38528, 10, -4 }, { 59549, 10, -4 }, { -79272, 10, -4 }, { -59946, 10, -4 }, { -80344, 10, -4 } }, y { { 48495, 10, -4 }, { -24373, 10, -4 }, { -9362, 10, -4 }, { -236, 10, -4 }, { -3822, 10, -3 }, { -1596, 10, -3 }, { 758, 10, -4 }, { -11575, 10, -4 }, { -625, 10, -3 }, { -3344, 10, -4 }, { 121, 10, -2 }, { -19004, 10, -4 }, { -12165, 10, -4 }, { 728, 10, -4 }, { 12338, 10, -4 }, { -1712, 10, -3 }, { -26487, 10, -4 }, { 21553, 10, -4 }, { -30999, 10, -4 }, { -1832, 10, -3 }, { 22833, 10, -4 }, { -21044, 10, -4 }, { -3427, 10, -4 }, { -31249, 10, -4 }, { 20028, 10, -4 }, { 32178, 10, -4 }, { 34003, 10, -4 }, { 21847, 10, -4 }, { 29131, 10, -4 }, { 4128, 10, -3 }, { 44186, 10, -4 }, { 32032, 10, -4 }, { 39758, 10, -4 }, { -17492, 10, -4 }, { -27456, 10, -4 }, { 432, 10, -2 }, { -15489, 10, -4 }, { -25312, 10, -4 }, { -21307, 10, -4 }, { -31129, 10, -4 }, { -29125, 10, -4 }, { 5731, 10, -4 }, { -8002, 10, -4 }, { -21843, 10, -4 }, { -20869, 10, -4 }, { -6643, 10, -4 }, { -8508, 10, -4 }, { -29413, 10, -4 }, { -3578, 10, -3 }, { -31286, 10, -4 }, { -40399, 10, -4 }, { -30713, 10, -4 }, { -27437, 10, -4 }, { -9798, 10, -4 }, { -1738, 10, -3 }, { -18, 10, -1 }, { -32027, 10, -4 }, { -41061, 10, -4 }, { 11817, 10, -4 }, { 33503, 10, -4 }, { -26972, 10, -4 }, { 34925, 10, -4 }, { 13204, 10, -4 }, { -13612, 10, -4 }, { 27948, 10, -4 }, { 49554, 10, -4 }, { -2436, 10, -4 }, { 52883, 10, -4 }, { 31265, 10, -4 }, { 51128, 10, -4 }, { -9592, 10, -4 }, { -26952, 10, -4 }, { -35647, 10, -4 }, { -19757, 10, -4 }, { -37218, 10, -4 }, { -33656, 10, -4 } }, z { { -2414, 10, -4 }, { 30602, 10, -4 }, { -1694, 10, -4 }, { 15867, 10, -4 }, { -34785, 10, -4 }, { -30713, 10, -4 }, { 15166, 10, -4 }, { -3628, 10, -4 }, { 15997, 10, -4 }, { 21283, 10, -4 }, { 7719, 10, -4 }, { 23428, 10, -4 }, { 12192, 10, -4 }, { 8978, 10, -4 }, { 3742, 10, -4 }, { 18781, 10, -4 }, { 9881, 10, -4 }, { 5088, 10, -4 }, { 14405, 10, -4 }, { 35352, 10, -4 }, { -4268, 10, -4 }, { -3741, 10, -4 }, { 7529, 10, -4 }, { -12008, 10, -4 }, { -6208, 10, -4 }, { 13848, 10, -4 }, { 1871, 10, -4 }, { -18182, 10, -4 }, { -8744, 10, -4 }, { 11313, 10, -4 }, { -5902, 10, -4 }, { -25955, 10, -4 }, { 18, 10, -4 }, { -7544, 10, -4 }, { -26619, 10, -4 }, { -19814, 10, -4 }, { 136, 10, -4 }, { -19079, 10, -4 }, { -3717, 10, -4 }, { -22932, 10, -4 }, { -1525, 10, -3 }, { 23855, 10, -4 }, { 30947, 10, -4 }, { 27778, 10, -4 }, { 9138, 10, -4 }, { 305, 10, -3 }, { 21898, 10, -4 }, { 15624, 10, -4 }, { 8346, 10, -4 }, { 5448, 10, -4 }, { 19847, 10, -4 }, { 11264, 10, -4 }, { 41386, 10, -4 }, { 41827, 10, -4 }, { 32088, 10, -4 }, { -9464, 10, -4 }, { -8609, 10, -4 }, { -11198, 10, -4 }, { -13152, 10, -4 }, { 22697, 10, -4 }, { 35013, 10, -4 }, { 12706, 10, -4 }, { -23125, 10, -4 }, { -9788, 10, -4 }, { -17537, 10, -4 }, { 18131, 10, -4 }, { 1902, 10, -4 }, { -1123, 10, -4 }, { -36788, 10, -4 }, { -25867, 10, -4 }, { 9179, 10, -4 }, { -25153, 10, -4 }, { -44251, 10, -4 }, { 2256, 10, -4 }, { -31913, 10, -4 }, { -1825, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "0000ED9700000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1060945, 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 { 76181, 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 17823678923709516393", "11513181 2 18336258037712942813", "11607047 141 17988369260376404795", "13690498 29 18336265639546249471", "13692115 46 17840606802577324413", "13911987 19 17537733092276708616", "14068700 675 18262498335044700595", "14556957 393 17749111037156787151", "19311894 1 18048864204730262433", "20028762 73 17040936823487597906", "20775438 99 18049703411376278827", "21703447 108 18336815494086928168", "24771750 20 16594497676908946909", "4066623 53 18188193399406037989", "44344687 77 18263379129921938643", "6700243 42 18129098918706139022", "70251023 43 18262219080882664851" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 79718, 10, -2 }, { 1484, 10, -2 }, { 709, 10, -2 }, { 319, 10, -2 }, { 229, 10, -2 }, { 664, 10, -2 }, { 69, 10, -2 }, { -1966, 10, -2 }, { 1197, 10, -2 }, { -293, 10, -2 }, { 316, 10, -2 }, { -227, 10, -2 }, { -309, 10, -2 }, { 25, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1710666, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 4426, 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 { 2, 20, 14, 10, 15, 23, 25, 5, 3, 18, 21, 24, 6, 19, 7, 9, 13, 4, 11, 16, 17, 8, 12, 22, 1 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "55", "1 -0.19", "10 0.26", "11 -0.2", "12 0.18", "14 -0.09", "15 -0.05", "16 0.28", "18 0.05", "2 -0.68", "21 0.05", "22 0.28", "23 0.72", "24 0.06", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.68", "30 -0.15", "31 -0.15", "32 -0.15", "33 0.19", "34 0.12", "35 0.66", "36 -0.15", "37 -0.15", "38 -0.15", "39 -0.15", "4 -0.57", "40 -0.15", "41 -0.15", "5 -0.65", "59 0.15", "6 -0.57", "60 0.15", "61 0.4", "62 0.15", "63 0.15", "64 0.37", "65 0.15", "66 0.15", "67 0.4", "68 0.15", "69 0.15", "7 0.05", "70 0.15", "71 0.15", "72 0.15", "73 0.5", "74 0.15", "75 0.15", "76 0.15", "8 -0.55", "9 -0.33" } }, { 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 { 13, 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 { "15", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 cation", "1 8 donor", "3 12 19 20 hydrophobe", "3 5 6 35 anion", "5 7 9 11 14 15 rings", "6 18 25 26 29 30 33 rings", "6 21 27 28 31 32 36 rings", "6 34 37 38 39 40 41 rings" } } }, count { heavy-atom 41, atom-chiral 2, atom-chiral-def 2, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }