PC-Compounds ::= { { id { id cid 24825428 }, 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 }, element { 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, 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, 1, 1, 2, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 20, 21, 21, 22, 22, 23, 24, 24, 25, 25, 26, 26, 26, 27 }, aid2 { 2, 13, 37, 3, 4, 7, 5, 6, 28, 8, 29, 30, 8, 31, 32, 9, 33, 34, 9, 11, 35, 36, 10, 12, 14, 38, 16, 17, 15, 39, 40, 18, 19, 41, 42, 43, 20, 44, 45, 21, 46, 22, 47, 24, 48, 25, 49, 26, 50, 51, 23, 52, 23, 53, 54, 27, 55, 27, 56, 57, 58, 59, 60 }, order { single, single, single, 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, double, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 2, above 1, top 4, bottom 3, below 7, parity counterclockwise, type tetrahedral }, tetrahedral { center 3, above 2, top 6, bottom 5, below 28, parity counterclockwise, type tetrahedral }, tetrahedral { center 10, above 9, top 12, bottom 14, below 38, parity any, 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 }, conformers { { x { { -17941, 10, -4 }, { -6152, 10, -4 }, { 964, 10, -4 }, { -9687, 10, -4 }, { 5015, 10, -4 }, { 12857, 10, -4 }, { 4307, 10, -4 }, { 1989, 10, -4 }, { 14664, 10, -4 }, { 26803, 10, -4 }, { 2987, 10, -4 }, { 39832, 10, -4 }, { -30541, 10, -4 }, { 27144, 10, -4 }, { 40699, 10, -4 }, { -3153, 10, -4 }, { 7872, 10, -4 }, { -40994, 10, -4 }, { -32791, 10, -4 }, { 53905, 10, -4 }, { -4406, 10, -4 }, { 6617, 10, -4 }, { 478, 10, -4 }, { -53694, 10, -4 }, { -45491, 10, -4 }, { 54657, 10, -4 }, { -55942, 10, -4 }, { -5481, 10, -4 }, { -11004, 10, -4 }, { -1871, 10, -3 }, { 15443, 10, -4 }, { -1224, 10, -4 }, { 21718, 10, -4 }, { 10332, 10, -4 }, { 10678, 10, -4 }, { -494, 10, -4 }, { -17771, 10, -4 }, { 26476, 10, -4 }, { 41062, 10, -4 }, { 48338, 10, -4 }, { 28603, 10, -4 }, { 17859, 10, -4 }, { 35391, 10, -4 }, { 39769, 10, -4 }, { 32428, 10, -4 }, { -7001, 10, -4 }, { 1275, 10, -3 }, { -39362, 10, -4 }, { -24927, 10, -4 }, { 6231, 10, -3 }, { 5498, 10, -3 }, { -9186, 10, -4 }, { 10435, 10, -4 }, { -496, 10, -4 }, { -6183, 10, -3 }, { -4725, 10, -3 }, { 53904, 10, -4 }, { 46572, 10, -4 }, { 6418, 10, -3 }, { -65831, 10, -4 } }, y { { 9213, 10, -4 }, { 10246, 10, -4 }, { 2379, 10, -3 }, { 10294, 10, -4 }, { 28886, 10, -4 }, { 2079, 10, -3 }, { 145, 10, -4 }, { 1757, 10, -3 }, { 5947, 10, -4 }, { -309, 10, -4 }, { -14161, 10, -4 }, { 4825, 10, -4 }, { 6309, 10, -4 }, { 2222, 10, -4 }, { 1786, 10, -4 }, { -22659, 10, -4 }, { -19266, 10, -4 }, { 15374, 10, -4 }, { -5685, 10, -4 }, { 6755, 10, -4 }, { -36261, 10, -4 }, { -32868, 10, -4 }, { -41365, 10, -4 }, { 12442, 10, -4 }, { -8616, 10, -4 }, { 4149, 10, -4 }, { 448, 10, -4 }, { 31333, 10, -4 }, { 405, 10, -4 }, { 16165, 10, -4 }, { 32135, 10, -4 }, { 37545, 10, -4 }, { 26468, 10, -4 }, { 23473, 10, -4 }, { 1098, 10, -3 }, { 21301, 10, -4 }, { 14459, 10, -4 }, { -11185, 10, -4 }, { 15594, 10, -4 }, { 1, 10, -3 }, { 12817, 10, -4 }, { -1103, 10, -4 }, { -333, 10, -3 }, { -9018, 10, -4 }, { 6614, 10, -4 }, { -18836, 10, -4 }, { -12824, 10, -4 }, { 24761, 10, -4 }, { -12987, 10, -4 }, { 1767, 10, -4 }, { 17513, 10, -4 }, { -42878, 10, -4 }, { -36846, 10, -4 }, { -51956, 10, -4 }, { 195, 10, -2 }, { -17964, 10, -4 }, { -6557, 10, -4 }, { 9297, 10, -4 }, { 7763, 10, -4 }, { -1835, 10, -4 } }, z { { 8829, 10, -4 }, { 542, 10, -4 }, { 2865, 10, -4 }, { -14352, 10, -4 }, { -11109, 10, -4 }, { 1208, 10, -3 }, { 4695, 10, -4 }, { -20843, 10, -4 }, { 11003, 10, -4 }, { 16977, 10, -4 }, { 172, 10, -3 }, { 10518, 10, -4 }, { 3895, 10, -4 }, { 32087, 10, -4 }, { -4488, 10, -4 }, { 10922, 10, -4 }, { -10307, 10, -4 }, { 5681, 10, -4 }, { -2861, 10, -4 }, { -10385, 10, -4 }, { 8097, 10, -4 }, { -13132, 10, -4 }, { -3929, 10, -4 }, { 713, 10, -4 }, { -7829, 10, -4 }, { -25345, 10, -4 }, { -6042, 10, -4 }, { 7562, 10, -4 }, { -18828, 10, -4 }, { -16503, 10, -4 }, { -11777, 10, -4 }, { -13658, 10, -4 }, { 9138, 10, -4 }, { 22403, 10, -4 }, { -21816, 10, -4 }, { -30825, 10, -4 }, { 17529, 10, -4 }, { 15566, 10, -4 }, { 12196, 10, -4 }, { 15526, 10, -4 }, { 34462, 10, -4 }, { 36864, 10, -4 }, { 36695, 10, -4 }, { -6121, 10, -4 }, { -9804, 10, -4 }, { 20346, 10, -4 }, { -17573, 10, -4 }, { 10914, 10, -4 }, { -4346, 10, -4 }, { -5423, 10, -4 }, { -857, 10, -3 }, { 15261, 10, -4 }, { -22489, 10, -4 }, { -6128, 10, -4 }, { 21, 10, -2 }, { -13072, 10, -4 }, { -27501, 10, -4 }, { -30635, 10, -4 }, { -29349, 10, -4 }, { -9908, 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 "017ACE5400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 886172, 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 { 46163, 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 { "10906281 52 17896048667634394089", "11578080 2 17902232213428094669", "12011746 2 18412545426737984028", "12035758 1 18269840963884267770", "12422481 6 17979884186899506851", "13583140 156 15624800876464213704", "14178342 30 18341040862043869363", "144659 39 17169294661269589235", "14790565 3 18409167731297372196", "14840074 17 17894635854826067141", "14863182 85 18413109455271729935", "15420108 30 18056732422178028123", "15840311 113 14346352330377947765", "1601671 61 18407754837443510433", "17492 54 18186811296078366788", "18681886 176 18337672035119743553", "20028762 73 17985532584643678607", "20600515 1 16878230745048445613", "20691752 17 17897170117801780355", "20771845 171 17895193272920042247", "20832881 197 17274826809795786146", "21330990 113 18341607088334832660", "22956985 138 17903060149594181651", "23559900 14 18059291075334018985", "3052486 1 18263360446328852046", "345986 75 12103014336451811964", "34934 24 17968656146350838952", "465052 167 18040146314846957721", "563151 40 17769969816412744048", "58260988 647 16630262345775300358", "59755656 215 18201999911376832357", "633830 44 17774706632616593969", "81228 2 17834073762510463290" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 55067, 10, -2 }, { 932, 10, -2 }, { 371, 10, -2 }, { 209, 10, -2 }, { 287, 10, -2 }, { 422, 10, -2 }, { 39, 10, -2 }, { -362, 10, -2 }, { -288, 10, -2 }, { 31, 10, -2 }, { -64, 10, -2 }, { -292, 10, -2 }, { -39, 10, -2 }, { -22, 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 { 1181365, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3067, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 106, 24, 111, 78, 41, 86, 91, 116, 104, 60, 127, 84, 52, 39, 54, 96, 34, 51, 50, 97, 67, 94, 126, 5, 72, 19, 53, 122, 68, 36, 103, 55, 48, 42, 4, 80, 107, 49, 57, 21, 119, 101, 65, 17, 90, 124, 71, 22, 2, 114, 93, 129, 118, 14, 27, 109, 125, 37, 43, 40, 113, 123, 25, 45, 85, 115, 128, 18, 102, 35, 63, 108, 12, 20, 62, 11, 110, 77, 66, 15, 64, 3, 120, 99, 73, 6, 121, 74, 16, 130, 69, 98, 30, 117, 82, 38, 76, 44, 23, 56, 88, 47, 89, 92, 33, 87, 81, 32, 95, 13, 28, 105, 26, 112, 75, 79, 70, 31, 83, 100, 8, 59, 29, 61, 58, 7, 9, 46, 10 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "29", "1 -0.87", "10 0.14", "11 0.03", "13 0.1", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 0.51", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "27 -0.15", "37 0.4", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "52 0.15", "53 0.15", "54 0.15", "55 0.15", "56 0.15", "6 0.14", "60 0.15", "7 -0.17", "9 -0.28" } }, { 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 { 78, 10, -1 } }, { 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 { "9", "1 1 cation", "1 1 donor", "1 14 hydrophobe", "1 26 hydrophobe", "4 10 12 15 20 hydrophobe", "5 2 3 4 5 8 rings", "5 2 3 6 7 9 rings", "6 11 16 17 21 22 23 rings", "6 13 18 19 24 25 27 rings" } } }, count { heavy-atom 27, atom-chiral 3, atom-chiral-def 2, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }