PC-Compounds ::= { { id { id cid 65280119 }, 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 }, element { s, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 2, 3, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 11, 11, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 17, 18, 18, 18, 19, 19, 19 }, aid2 { 4, 10, 5, 8, 23, 10, 16, 16, 6, 7, 20, 10, 21, 22, 11, 12, 9, 24, 25, 13, 26, 27, 14, 28, 15, 29, 30, 31, 32, 17, 33, 17, 34, 18, 35, 19, 36, 37, 38, 39, 40 }, order { single, single, single, single, single, double, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 5, above 2, top 6, bottom 7, below 20, 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 }, conformers { { x { { 23054, 10, -4 }, { -22652, 10, -4 }, { 22689, 10, -4 }, { 37112, 10, -4 }, { -9466, 10, -4 }, { 988, 10, -4 }, { -9699, 10, -4 }, { -31237, 10, -4 }, { -45051, 10, -4 }, { 15145, 10, -4 }, { -1546, 10, -4 }, { -1807, 10, -3 }, { -54278, 10, -4 }, { -1764, 10, -4 }, { -18288, 10, -4 }, { 34851, 10, -4 }, { -10135, 10, -4 }, { 45395, 10, -4 }, { 42951, 10, -4 }, { -6523, 10, -4 }, { 693, 10, -4 }, { -1492, 10, -4 }, { -21853, 10, -4 }, { -26857, 10, -4 }, { -32392, 10, -4 }, { -49564, 10, -4 }, { -44205, 10, -4 }, { 4983, 10, -4 }, { -244, 10, -2 }, { -64115, 10, -4 }, { -55647, 10, -4 }, { -50233, 10, -4 }, { 4579, 10, -4 }, { -24772, 10, -4 }, { -10298, 10, -4 }, { 46009, 10, -4 }, { 55194, 10, -4 }, { 42569, 10, -4 }, { 51004, 10, -4 }, { 33466, 10, -4 } }, y { { -5905, 10, -4 }, { 12048, 10, -4 }, { 14237, 10, -4 }, { -3245, 10, -4 }, { 7383, 10, -4 }, { 11257, 10, -4 }, { -7506, 10, -4 }, { 14079, 10, -4 }, { 18864, 10, -4 }, { 7729, 10, -4 }, { -12723, 10, -4 }, { -1596, 10, -3 }, { 20856, 10, -4 }, { -26394, 10, -4 }, { -2963, 10, -3 }, { 7649, 10, -4 }, { -34847, 10, -4 }, { 12768, 10, -4 }, { 934, 10, -3 }, { 12658, 10, -4 }, { 22106, 10, -4 }, { 656, 10, -3 }, { 20875, 10, -4 }, { 21571, 10, -4 }, { 478, 10, -3 }, { 11554, 10, -4 }, { 28324, 10, -4 }, { -6262, 10, -4 }, { -12246, 10, -4 }, { 24289, 10, -4 }, { 11498, 10, -4 }, { 28345, 10, -4 }, { -30454, 10, -4 }, { -36222, 10, -4 }, { -45493, 10, -4 }, { 23669, 10, -4 }, { 8829, 10, -4 }, { -1505, 10, -4 }, { 13384, 10, -4 }, { 13559, 10, -4 } }, z { { 16821, 10, -4 }, { 7334, 10, -4 }, { 145, 10, -3 }, { 814, 10, -3 }, { 3289, 10, -4 }, { 13985, 10, -4 }, { 279, 10, -4 }, { -4275, 10, -4 }, { 122, 10, -4 }, { 10031, 10, -4 }, { -9764, 10, -4 }, { 756, 10, -3 }, { -11803, 10, -4 }, { -12528, 10, -4 }, { 4798, 10, -4 }, { 799, 10, -4 }, { -5246, 10, -4 }, { -8123, 10, -4 }, { -22871, 10, -4 }, { -5909, 10, -4 }, { 15676, 10, -4 }, { 23599, 10, -4 }, { 1238, 10, -3 }, { -1099, 10, -3 }, { -9966, 10, -4 }, { 6942, 10, -4 }, { 5607, 10, -4 }, { -15571, 10, -4 }, { 15571, 10, -4 }, { -8449, 10, -4 }, { -17315, 10, -4 }, { -18687, 10, -4 }, { -20353, 10, -4 }, { 10495, 10, -4 }, { -739, 10, -3 }, { -7092, 10, -4 }, { -5161, 10, -4 }, { -2435, 10, -3 }, { -2908, 10, -3 }, { -26364, 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 "03E4187700000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 207102, 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 { 40595, 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 { "105312 117 18408609158083982869", "107951 10 18114196228139295026", "12186901 62 18339656640648637022", "12553582 1 17907854355630607842", "12714826 92 18127701636821138546", "12788726 201 18118113899769878835", "12895836 83 18335990843260106220", "13257819 37 18409456899034530111", "133893 2 17836939897228973283", "13836976 161 18265883671222355185", "14115302 16 18339634565001987304", "15163728 17 18045232552537521293", "15342168 16 16081666559688620844", "15664445 248 16754378838870389205", "16752209 62 18270107041223932107", "20567600 347 18270669854233973383", "20645476 183 18408322206833837856", "20871999 31 18340208621445546964", "21069387 34 14117524250658397676", "21344244 181 16988841696644279495", "21524375 3 18269260297322268001", "22620623 9 18128818723397125983", "22907989 373 18196095666789725709", "23366157 5 17760088419835815163", "23419403 2 14396541775762210889", "23557571 272 17986105434490987704", "23559900 14 18197498428646813654", "23598288 3 18261670484156370442", "23598291 2 18040705979208490954", "33382 64 14117508866244052837", "34934 24 18260823817743952688", "3759504 43 18409165519736549381", "458136 41 18197505030522503721", "474 4 18267860584792317401", "559249 180 18409162204386092810", "57210444 14 18343027674537678183", "6138700 20 17911232824266371346", "81228 2 17834364063860835713", "81539 233 18194390109749097485", "9999458 23 17241605005405893403" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 37992, 10, -2 }, { 858, 10, -2 }, { 338, 10, -2 }, { 161, 10, -2 }, { 8, 10, -1 }, { 328, 10, -2 }, { -34, 10, -2 }, { -858, 10, -2 }, { -353, 10, -2 }, { 343, 10, -2 }, { -85, 10, -2 }, { -142, 10, -2 }, { -14, 10, -2 }, { -7, 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 { 764307, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 225, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 61, 39, 149, 120, 29, 150, 176, 50, 116, 97, 121, 99, 90, 160, 145, 126, 159, 4, 109, 75, 53, 104, 101, 48, 136, 43, 147, 157, 185, 100, 143, 42, 47, 163, 173, 133, 87, 139, 111, 71, 36, 88, 182, 140, 162, 107, 8, 81, 14, 128, 117, 168, 80, 179, 181, 85, 164, 27, 62, 167, 152, 131, 132, 40, 57, 178, 170, 171, 118, 21, 125, 26, 172, 105, 3, 18, 186, 63, 141, 49, 95, 119, 112, 24, 31, 144, 175, 124, 82, 66, 23, 154, 137, 45, 89, 7, 9, 91, 158, 129, 64, 86, 113, 35, 70, 10, 148, 54, 127, 72, 76, 32, 122, 92, 156, 30, 103, 153, 79, 84, 183, 65, 165, 5, 22, 83, 16, 38, 52, 25, 41, 77, 51, 44, 73, 174, 130, 68, 6, 98, 55, 138, 102, 37, 115, 110, 34, 96, 108, 135, 177, 169, 2, 114, 13, 20, 59, 146, 180, 46, 58, 106, 184, 151, 28, 123, 15, 17, 33, 161, 12, 11, 155, 166, 134, 67, 69, 60, 94, 78, 74, 93, 19, 56, 142 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "22", "1 0.18", "10 0.2", "11 -0.15", "12 -0.15", "14 -0.15", "15 -0.15", "16 0.34", "17 -0.15", "18 0.18", "2 -0.9", "23 0.36", "28 0.15", "29 0.15", "3 -0.57", "33 0.15", "34 0.15", "35 0.15", "4 -0.51", "5 0.41", "6 0.18", "7 -0.14", "8 0.27" } }, { 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 { 7, 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 { "8", "1 13 hydrophobe", "1 19 hydrophobe", "1 2 cation", "1 2 donor", "1 3 acceptor", "3 3 4 16 cation", "5 1 3 4 10 16 rings", "6 7 11 12 14 15 17 rings" } } }, count { heavy-atom 19, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }