PC-Compounds ::= { { id { id cid 69008001 }, 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 }, element { cl, f, o, o, o, o, 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, 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 } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 18, 18, 19, 19, 20, 20, 21, 22, 22, 22, 24, 25, 26, 26, 28, 29, 29, 30, 31, 31, 32, 32, 33, 33, 35, 36, 36, 36, 37, 37, 37, 38, 38, 39, 39, 40, 40, 41, 42, 42, 43 }, aid2 { 34, 41, 17, 18, 23, 36, 23, 33, 37, 13, 15, 52, 27, 29, 62, 25, 30, 27, 30, 12, 13, 44, 45, 14, 46, 47, 48, 49, 16, 50, 51, 17, 53, 54, 23, 55, 56, 20, 19, 21, 24, 26, 21, 57, 58, 24, 25, 27, 59, 28, 28, 60, 61, 31, 32, 63, 34, 64, 35, 65, 34, 35, 66, 67, 68, 69, 38, 70, 71, 39, 40, 41, 72, 42, 73, 43, 43, 74, 75 }, order { single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, double, single, single, single, single, single, double, single, single, single, double, single, single, double, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, 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, 74, 75 }, conformers { { x { { 30083, 10, -4 }, { 75018, 10, -4 }, { -46482, 10, -4 }, { 12177, 10, -4 }, { 539, 10, -4 }, { 43232, 10, -4 }, { -31878, 10, -4 }, { -1225, 10, -3 }, { -38712, 10, -4 }, { -17145, 10, -4 }, { -8907, 10, -4 }, { -2383, 10, -4 }, { -21974, 10, -4 }, { 10574, 10, -4 }, { -44142, 10, -4 }, { 17533, 10, -4 }, { -52444, 10, -4 }, { -55612, 10, -4 }, { -51211, 10, -4 }, { -6528, 10, -3 }, { -67338, 10, -4 }, { -34128, 10, -4 }, { 903, 10, -3 }, { -38375, 10, -4 }, { -42672, 10, -4 }, { -59761, 10, -4 }, { -21431, 10, -4 }, { -55462, 10, -4 }, { 1765, 10, -4 }, { -26166, 10, -4 }, { 8314, 10, -4 }, { 9141, 10, -4 }, { 29617, 10, -4 }, { 2224, 10, -3 }, { 23067, 10, -4 }, { 4687, 10, -4 }, { 49276, 10, -4 }, { 62387, 10, -4 }, { 62614, 10, -4 }, { 74351, 10, -4 }, { 74802, 10, -4 }, { 86539, 10, -4 }, { 86766, 10, -4 }, { -1931, 10, -4 }, { -10821, 10, -4 }, { -9374, 10, -4 }, { -2, 10, -2 }, { -19742, 10, -4 }, { -25899, 10, -4 }, { 8339, 10, -4 }, { 17473, 10, -4 }, { -33874, 10, -4 }, { -41934, 10, -4 }, { -5002, 10, -3 }, { 20148, 10, -4 }, { 26807, 10, -4 }, { -72295, 10, -4 }, { -76327, 10, -4 }, { -3164, 10, -3 }, { -69858, 10, -4 }, { -62346, 10, -4 }, { -16516, 10, -4 }, { -23035, 10, -4 }, { 2547, 10, -4 }, { 4662, 10, -4 }, { 2867, 10, -3 }, { 9299, 10, -4 }, { 4909, 10, -4 }, { -5612, 10, -4 }, { 42852, 10, -4 }, { 50756, 10, -4 }, { 53357, 10, -4 }, { 74326, 10, -4 }, { 95854, 10, -4 }, { 96253, 10, -4 } }, y { { 6189, 10, -4 }, { 25893, 10, -4 }, { 15407, 10, -4 }, { 5021, 10, -4 }, { 22342, 10, -4 }, { -16047, 10, -4 }, { 40855, 10, -4 }, { -18811, 10, -4 }, { -46164, 10, -4 }, { -40736, 10, -4 }, { 50098, 10, -4 }, { 36987, 10, -4 }, { 47974, 10, -4 }, { 39643, 10, -4 }, { 38778, 10, -4 }, { 26741, 10, -4 }, { 27602, 10, -4 }, { 6904, 10, -4 }, { -6671, 10, -4 }, { 26977, 10, -4 }, { 13535, 10, -4 }, { -23688, 10, -4 }, { 1815, 10, -3 }, { -1038, 10, -3 }, { -33407, 10, -4 }, { -16204, 10, -4 }, { -2805, 10, -3 }, { -2942, 10, -3 }, { -18039, 10, -4 }, { -49135, 10, -4 }, { -7599, 10, -4 }, { -27724, 10, -4 }, { -16527, 10, -4 }, { -6844, 10, -4 }, { -26966, 10, -4 }, { -4413, 10, -4 }, { -15066, 10, -4 }, { -7881, 10, -4 }, { 594, 10, -3 }, { -15021, 10, -4 }, { 1262, 10, -3 }, { -834, 10, -3 }, { 548, 10, -3 }, { 5562, 10, -3 }, { 56427, 10, -4 }, { 31347, 10, -4 }, { 3079, 10, -3 }, { 42341, 10, -4 }, { 57762, 10, -4 }, { 45748, 10, -4 }, { 45439, 10, -4 }, { 45969, 10, -4 }, { 3602, 10, -3 }, { 48028, 10, -4 }, { 20985, 10, -4 }, { 29087, 10, -4 }, { 35169, 10, -4 }, { 9363, 10, -4 }, { -2911, 10, -4 }, { -13705, 10, -4 }, { -36692, 10, -4 }, { -11966, 10, -4 }, { -59427, 10, -4 }, { -37, 10, -4 }, { -35874, 10, -4 }, { -34597, 10, -4 }, { -14246, 10, -4 }, { -1794, 10, -4 }, { -485, 10, -3 }, { -9586, 10, -4 }, { -25156, 10, -4 }, { 11608, 10, -4 }, { -25792, 10, -4 }, { -13898, 10, -4 }, { 10683, 10, -4 } }, z { { 2426, 10, -3 }, { 2137, 10, -4 }, { 5512, 10, -4 }, { -18951, 10, -4 }, { -28778, 10, -4 }, { 8884, 10, -4 }, { 433, 10, -3 }, { 10146, 10, -4 }, { -6115, 10, -4 }, { 3162, 10, -4 }, { 4651, 10, -4 }, { 143, 10, -4 }, { 12314, 10, -4 }, { -76, 10, -2 }, { 11902, 10, -4 }, { -11935, 10, -4 }, { 6172, 10, -4 }, { 128, 10, -4 }, { -144, 10, -3 }, { 1266, 10, -4 }, { -2658, 10, -4 }, { 883, 10, -4 }, { -21032, 10, -4 }, { 2445, 10, -4 }, { -4577, 10, -4 }, { -6859, 10, -4 }, { 4564, 10, -4 }, { -8379, 10, -4 }, { 9862, 10, -4 }, { -2163, 10, -4 }, { 16396, 10, -4 }, { 3053, 10, -4 }, { 9306, 10, -4 }, { 16119, 10, -4 }, { 2772, 10, -4 }, { -2668, 10, -3 }, { -3995, 10, -4 }, { -2719, 10, -4 }, { -84, 10, -3 }, { -3421, 10, -4 }, { 34, 10, -3 }, { -2243, 10, -4 }, { -36, 10, -3 }, { 11068, 10, -4 }, { -4108, 10, -4 }, { -6113, 10, -4 }, { 8927, 10, -4 }, { 21459, 10, -4 }, { 15324, 10, -4 }, { -16435, 10, -4 }, { -1351, 10, -4 }, { -4258, 10, -4 }, { 22296, 10, -4 }, { 12172, 10, -4 }, { -2984, 10, -4 }, { -17268, 10, -4 }, { 596, 10, -4 }, { -6972, 10, -4 }, { 6545, 10, -4 }, { -10015, 10, -4 }, { -12645, 10, -4 }, { 16308, 10, -4 }, { -3431, 10, -4 }, { 21683, 10, -4 }, { -2486, 10, -4 }, { -2563, 10, -4 }, { -2546, 10, -3 }, { -37304, 10, -4 }, { -23019, 10, -4 }, { -11026, 10, -4 }, { -8024, 10, -4 }, { -299, 10, -4 }, { -4867, 10, -4 }, { -2786, 10, -4 }, { 559, 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 "041CFA8100000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1080172, 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 { 71219, 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 { "10794284 68 18271811250409577724", "13347071 3 18413108372554973184", "13383665 225 18189075165831472206", "13642711 20 16827252245425901287", "14068700 675 18409448124274191876", "14294032 229 18115021888963569316", "14394314 77 18336550421790897765", "144659 178 18411131455417965809", "14725015 67 17188406609240341393", "14747282 140 18266463105941585173", "15276724 80 17968651615186929734", "15297060 5 18200878358061276865", "15320467 1 18268422435487676313", "15444296 7 18187941555514593277", "15781502 685 17756720985156580644", "15890870 6 18337669708122850549", "21795232 40 17898839163927214669", "22121540 332 18130492098959389608", "3918712 181 18265329496003651345", "4394409 98 18191297175515388093", "50677037 204 18336549309030052968", "6475588 51 18410007732738178536", "9982175 49 17895493474033343828" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 83611, 10, -2 }, { 205, 10, -1 }, { 72, 10, -1 }, { 167, 10, -2 }, { 3219, 10, -2 }, { 301, 10, -2 }, { -61, 10, -2 }, { 145, 10, -2 }, { -78, 10, -2 }, { -1071, 10, -2 }, { 46, 10, -2 }, { 65, 10, -2 }, { 71, 10, -2 }, { -22, 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 { 1796897, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 462, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 16, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 66, 58, 101, 15, 12, 80, 120, 95, 64, 62, 8, 37, 16, 50, 36, 18, 28, 33, 7, 71, 60, 38, 44, 94, 57, 89, 47, 81, 119, 113, 91, 86, 68, 85, 104, 97, 92, 11, 99, 112, 22, 77, 27, 67, 5, 17, 83, 14, 54, 105, 87, 114, 88, 61, 118, 9, 55, 117, 46, 108, 40, 109, 82, 93, 107, 51, 76, 32, 30, 2, 6, 26, 13, 111, 59, 31, 116, 84, 49, 63, 110, 42, 56, 65, 39, 103, 52, 79, 78, 106, 34, 72, 23, 90, 21, 70, 48, 69, 96, 115, 53, 43, 25, 3, 10, 74, 73, 29, 20, 98, 4, 102, 41, 24, 19, 75, 100, 45, 35 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "54", "1 -0.18", "10 -0.62", "13 0.27", "15 0.45", "16 0.06", "17 -0.04", "18 0.09", "19 0.05", "2 -0.19", "20 -0.15", "21 -0.15", "23 0.66", "24 -0.15", "25 0.31", "26 -0.15", "27 0.41", "28 -0.15", "29 0.1", "3 -0.28", "30 0.47", "31 -0.15", "32 -0.15", "33 0.08", "34 0.18", "35 -0.15", "36 0.28", "37 0.42", "38 -0.14", "39 -0.15", "4 -0.43", "40 -0.15", "41 0.19", "42 -0.15", "43 -0.15", "5 -0.57", "52 0.36", "57 0.15", "58 0.15", "59 0.15", "6 -0.36", "60 0.15", "61 0.15", "62 0.4", "63 0.15", "64 0.15", "65 0.15", "66 0.15", "7 -0.9", "72 0.15", "73 0.15", "74 0.15", "75 0.15", "8 -0.6", "9 -0.62" } }, { 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 { 15, 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 { "14", "1 3 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 cation", "1 7 donor", "1 8 donor", "3 8 10 27 cation", "3 9 10 30 cation", "4 11 12 14 16 hydrophobe", "5 3 17 18 20 21 rings", "6 19 22 24 25 26 28 rings", "6 29 31 32 33 34 35 rings", "6 38 39 40 41 42 43 rings", "6 9 10 22 25 27 30 rings" } } }, count { heavy-atom 43, 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 } } }