PC-Compound ::= { id { id cid 68867275 }, 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 }, element { f, 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, 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, 4, 5, 5, 5, 6, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 12, 13, 13, 13, 14, 15, 15, 16, 17, 18, 18, 19, 19, 20, 21, 22, 22, 24, 24, 25, 25, 26, 27, 27, 28, 28, 29, 30, 30, 31, 31, 32, 33, 33, 33, 34, 34, 34 }, aid2 { 20, 12, 14, 21, 33, 23, 34, 6, 10, 11, 17, 16, 29, 9, 11, 17, 12, 18, 15, 35, 36, 37, 20, 14, 16, 19, 24, 27, 28, 22, 38, 25, 39, 21, 40, 26, 23, 23, 41, 29, 42, 26, 43, 44, 30, 45, 31, 46, 47, 32, 48, 32, 49, 50, 51, 52, 53, 54, 55, 56 }, order { single, single, single, single, single, single, single, single, single, single, double, double, single, single, double, single, double, single, single, single, single, single, single, double, single, single, single, double, single, single, single, double, single, double, single, double, single, double, single, double, single, single, single, single, single, single, double, 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 }, conformers { { x { { -19422, 10, -4 }, { -45, 10, -4 }, { -41338, 10, -4 }, { -57817, 10, -4 }, { 40685, 10, -4 }, { 44797, 10, -4 }, { -25656, 10, -4 }, { 27229, 10, -4 }, { 16704, 10, -4 }, { 4734, 10, -3 }, { 30188, 10, -4 }, { 3421, 10, -4 }, { -21003, 10, -4 }, { -8639, 10, -4 }, { 39664, 10, -4 }, { -29311, 10, -4 }, { 3654, 10, -3 }, { 19928, 10, -4 }, { -25139, 10, -4 }, { -6639, 10, -4 }, { -37474, 10, -4 }, { -41593, 10, -4 }, { -45707, 10, -4 }, { -4846, 10, -4 }, { 9868, 10, -4 }, { -3417, 10, -4 }, { 2875, 10, -3 }, { 43479, 10, -4 }, { -13644, 10, -4 }, { 21653, 10, -4 }, { 3638, 10, -3 }, { 25468, 10, -4 }, { -32274, 10, -4 }, { -58132, 10, -4 }, { 48871, 10, -4 }, { 5734, 10, -3 }, { 25883, 10, -4 }, { 37679, 10, -4 }, { 30226, 10, -4 }, { -18357, 10, -4 }, { -48179, 10, -4 }, { 4675, 10, -4 }, { 12375, 10, -4 }, { -11252, 10, -4 }, { 25704, 10, -4 }, { 51949, 10, -4 }, { -11208, 10, -4 }, { 13166, 10, -4 }, { 39346, 10, -4 }, { 19943, 10, -4 }, { -36969, 10, -4 }, { -30664, 10, -4 }, { -22889, 10, -4 }, { -68437, 10, -4 }, { -51806, 10, -4 }, { -54868, 10, -4 } }, y { { -28406, 10, -4 }, { -9709, 10, -4 }, { 11786, 10, -4 }, { 17637, 10, -4 }, { -649, 10, -4 }, { -6417, 10, -4 }, { -444, 10, -4 }, { -17716, 10, -4 }, { -27163, 10, -4 }, { 11208, 10, -4 }, { -703, 10, -3 }, { -23009, 10, -4 }, { -457, 10, -4 }, { -6563, 10, -4 }, { 23905, 10, -4 }, { 2469, 10, -4 }, { -16837, 10, -4 }, { -4064, 10, -3 }, { 2718, 10, -4 }, { -32332, 10, -4 }, { 8782, 10, -4 }, { 8537, 10, -4 }, { 11695, 10, -4 }, { -9578, 10, -4 }, { -49961, 10, -4 }, { -45809, 10, -4 }, { 27309, 10, -4 }, { 32244, 10, -4 }, { -6341, 10, -4 }, { 3905, 10, -3 }, { 43985, 10, -4 }, { 47387, 10, -4 }, { 845, 10, -3 }, { 31896, 10, -4 }, { 9981, 10, -4 }, { 11615, 10, -4 }, { -358, 10, -3 }, { -2333, 10, -3 }, { -44074, 10, -4 }, { 261, 10, -4 }, { 10886, 10, -4 }, { -14197, 10, -4 }, { -60454, 10, -4 }, { -53065, 10, -4 }, { 20976, 10, -4 }, { 297, 10, -2 }, { -8434, 10, -4 }, { 41709, 10, -4 }, { 50476, 10, -4 }, { 5653, 10, -3 }, { 11537, 10, -4 }, { -2365, 10, -4 }, { 14036, 10, -4 }, { 35114, 10, -4 }, { 3598, 10, -3 }, { 35696, 10, -4 } }, z { { -716, 10, -3 }, { -2161, 10, -4 }, { -22487, 10, -4 }, { -893, 10, -4 }, { -2356, 10, -4 }, { 9065, 10, -4 }, { 29106, 10, -4 }, { -178, 10, -4 }, { -2786, 10, -4 }, { -7197, 10, -4 }, { -8285, 10, -4 }, { -3717, 10, -4 }, { 5463, 10, -4 }, { 7961, 10, -4 }, { -4475, 10, -4 }, { 1648, 10, -3 }, { 10343, 10, -4 }, { -4389, 10, -4 }, { -7586, 10, -4 }, { -6253, 10, -4 }, { -9785, 10, -4 }, { 13992, 10, -4 }, { 102, 10, -3 }, { 20962, 10, -4 }, { -6923, 10, -4 }, { -7854, 10, -4 }, { -12468, 10, -4 }, { 6036, 10, -4 }, { 3109, 10, -3 }, { -9951, 10, -4 }, { 8554, 10, -4 }, { 56, 10, -3 }, { -32989, 10, -4 }, { -738, 10, -4 }, { -17992, 10, -4 }, { -2705, 10, -4 }, { -17591, 10, -4 }, { 18911, 10, -4 }, { -3721, 10, -4 }, { -15691, 10, -4 }, { 22341, 10, -4 }, { 23313, 10, -4 }, { -8176, 10, -4 }, { -9827, 10, -4 }, { -20752, 10, -4 }, { 12351, 10, -4 }, { 41454, 10, -4 }, { -16185, 10, -4 }, { 16741, 10, -4 }, { 2518, 10, -4 }, { -42388, 10, -4 }, { -33652, 10, -4 }, { -32149, 10, -4 }, { -2471, 10, -4 }, { -8682, 10, -4 }, { 8995, 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 "041AD4CB00000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1220953, 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 { 50787, 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 { "10673678 19 18341896286216733569", "11582403 64 17677588930988170135", "11725454 13 17749942280795311799", "12128747 34 16589139412690273114", "12788726 201 17840862194345045494", "13583140 156 17967820457041439066", "1361 2 18410288142583611765", "14117953 113 18268429040994013286", "14289585 56 17552933823218877182", "14790565 3 18340772662373740303", "150020 26 17968673682538836812", "15082195 135 18123163759698420429", "20567600 299 18338231540541042204", "20764821 26 18263635324684247860", "22122407 14 18269005193714709425", "3493558 16 17981054011764335577", "5252454 2 18047494475757713700", "653340 110 17619625122219738996" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 65988, 10, -2 }, { 1051, 10, -2 }, { 68, 10, -1 }, { 219, 10, -2 }, { 501, 10, -2 }, { 15, 10, -1 }, { 46, 10, -2 }, { -1241, 10, -2 }, { -78, 10, -2 }, { -624, 10, -2 }, { -18, 10, -1 }, { 263, 10, -2 }, { -3, 10, -1 }, { 49, 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 { 1472635, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3527, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 2, 102, 114, 157, 187, 68, 108, 89, 93, 137, 39, 124, 88, 186, 140, 17, 53, 95, 82, 55, 41, 142, 153, 101, 177, 46, 178, 76, 132, 29, 125, 10, 139, 64, 58, 121, 81, 80, 189, 192, 174, 175, 136, 155, 127, 172, 50, 122, 145, 171, 135, 40, 33, 149, 105, 183, 191, 185, 84, 116, 167, 143, 66, 7, 18, 120, 119, 44, 160, 83, 65, 67, 72, 16, 57, 56, 130, 182, 156, 158, 38, 91, 163, 190, 151, 79, 85, 78, 100, 115, 111, 47, 59, 110, 60, 28, 146, 98, 63, 104, 19, 118, 92, 184, 103, 12, 129, 147, 166, 148, 117, 52, 61, 86, 181, 22, 168, 73, 176, 164, 45, 161, 165, 112, 133, 106, 180, 77, 62, 31, 69, 96, 152, 159, 188, 70, 109, 170, 87, 3, 107, 15, 11, 134, 128, 30, 99, 94, 26, 43, 75, 131, 13, 49, 54, 173, 35, 113, 138, 74, 169, 37, 97, 144, 123, 126, 27, 20, 162, 32, 154, 71, 9, 141, 14, 6, 90, 42, 24, 51, 36, 34, 1, 150, 25, 179, 23, 21, 48, 8, 4, 5 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value slist { "47", "1 -0.19", "10 0.4", "11 -0.3", "12 0.08", "14 0.08", "15 -0.14", "16 0.31", "17 0.14", "18 -0.15", "19 -0.15", "2 -0.17", "20 0.19", "21 0.08", "22 -0.15", "23 0.08", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "29 0.16", "3 -0.36", "30 -0.15", "31 -0.15", "32 -0.15", "33 0.28", "34 0.28", "37 0.15", "38 0.15", "39 0.15", "4 -0.36", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 0.31", "50 0.15", "6 -0.71", "7 -0.62", "8 -0.05", "9 0.05" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value fval { 7, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.05.21" }, value slist { "10", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 6 acceptor", "1 7 acceptor", "5 5 6 8 11 17 rings", "6 13 16 19 21 22 23 rings", "6 15 27 28 30 31 32 rings", "6 7 13 14 16 24 29 rings", "6 9 12 18 20 25 26 rings" } } }, count { heavy-atom 34, 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 } }