PC-Compounds ::= { { id { id cid 69230047 }, 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 }, element { cl, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 9, 10, 10, 11, 11, 12, 13, 13, 14, 14, 15, 16, 16, 17, 18, 18, 19, 19, 20, 21, 21, 22, 22, 23, 23, 24, 25, 25, 26, 26, 27, 27, 28, 28 }, aid2 { 29, 6, 9, 32, 9, 17, 12, 17, 6, 7, 11, 30, 31, 8, 13, 14, 16, 10, 12, 18, 15, 33, 21, 19, 34, 15, 35, 36, 20, 37, 22, 23, 38, 20, 39, 41, 24, 40, 25, 26, 24, 42, 43, 27, 44, 28, 45, 29, 46, 29, 47 }, order { single, single, single, single, double, single, single, double, single, single, double, single, single, single, double, single, double, single, single, double, single, single, double, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, double, single, double, single, 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 }, conformers { { x { { -68252, 10, -4 }, { 9723, 10, -4 }, { -12755, 10, -4 }, { -2912, 10, -3 }, { 28274, 10, -4 }, { 13551, 10, -4 }, { 3768, 10, -3 }, { 51462, 10, -4 }, { -3328, 10, -4 }, { -6003, 10, -4 }, { 32396, 10, -4 }, { -19456, 10, -4 }, { 33713, 10, -4 }, { 5543, 10, -3 }, { 45947, 10, -4 }, { 60868, 10, -4 }, { -25245, 10, -4 }, { 4019, 10, -4 }, { 43195, 10, -4 }, { 56746, 10, -4 }, { -22524, 10, -4 }, { -35649, 10, -4 }, { 671, 10, -4 }, { -12616, 10, -4 }, { -48567, 10, -4 }, { -32812, 10, -4 }, { -58648, 10, -4 }, { -42892, 10, -4 }, { -5581, 10, -3 }, { 10638, 10, -4 }, { 8016, 10, -4 }, { 15874, 10, -4 }, { 25175, 10, -4 }, { 23286, 10, -4 }, { 65969, 10, -4 }, { 49151, 10, -4 }, { 71514, 10, -4 }, { 14526, 10, -4 }, { 39999, 10, -4 }, { -32848, 10, -4 }, { 64123, 10, -4 }, { 8382, 10, -4 }, { -15314, 10, -4 }, { -51078, 10, -4 }, { -22869, 10, -4 }, { -68664, 10, -4 }, { -40544, 10, -4 } }, y { { -37607, 10, -4 }, { 4162, 10, -4 }, { -1191, 10, -4 }, { 1624, 10, -3 }, { -10973, 10, -4 }, { -9718, 10, -4 }, { -9285, 10, -4 }, { -10619, 10, -4 }, { 8394, 10, -4 }, { 22016, 10, -4 }, { -13935, 10, -4 }, { 25555, 10, -4 }, { -6302, 10, -4 }, { -13601, 10, -4 }, { -15246, 10, -4 }, { -893, 10, -3 }, { 3375, 10, -4 }, { 31842, 10, -4 }, { -4658, 10, -4 }, { -5969, 10, -4 }, { 39098, 10, -4 }, { -654, 10, -3 }, { 45301, 10, -4 }, { 48929, 10, -4 }, { -3468, 10, -4 }, { -19218, 10, -4 }, { -13074, 10, -4 }, { -28825, 10, -4 }, { -25754, 10, -4 }, { -15446, 10, -4 }, { -14303, 10, -4 }, { 10663, 10, -4 }, { -15226, 10, -4 }, { -5144, 10, -4 }, { -14669, 10, -4 }, { -17544, 10, -4 }, { -9908, 10, -4 }, { 29466, 10, -4 }, { -2347, 10, -4 }, { 42201, 10, -4 }, { -4685, 10, -4 }, { 52922, 10, -4 }, { 59413, 10, -4 }, { 6285, 10, -4 }, { -21891, 10, -4 }, { -10551, 10, -4 }, { -38658, 10, -4 } }, z { { -3285, 10, -4 }, { 464, 10, -3 }, { 2004, 10, -4 }, { -1001, 10, -4 }, { 8255, 10, -4 }, { 5838, 10, -4 }, { -2036, 10, -4 }, { 898, 10, -4 }, { 2742, 10, -4 }, { 1706, 10, -4 }, { 21251, 10, -4 }, { -219, 10, -4 }, { -15173, 10, -4 }, { 14035, 10, -4 }, { 24135, 10, -4 }, { -9393, 10, -4 }, { 153, 10, -4 }, { 2509, 10, -4 }, { -25273, 10, -4 }, { -22389, 10, -4 }, { -1302, 10, -4 }, { -691, 10, -4 }, { 1393, 10, -4 }, { -513, 10, -4 }, { 358, 10, -3 }, { -5769, 10, -4 }, { 2777, 10, -4 }, { -6572, 10, -4 }, { -23, 10, -2 }, { -3054, 10, -4 }, { 14143, 10, -4 }, { 9412, 10, -4 }, { 29271, 10, -4 }, { -17986, 10, -4 }, { 16519, 10, -4 }, { 34256, 10, -4 }, { -7368, 10, -4 }, { 3848, 10, -4 }, { -35394, 10, -4 }, { -2799, 10, -4 }, { -30257, 10, -4 }, { 1974, 10, -4 }, { -1401, 10, -4 }, { 768, 10, -3 }, { -9268, 10, -4 }, { 6164, 10, -4 }, { -10567, 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 "04205DDF00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1020319, 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 { 40804, 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 { "10050765 1 18338513162338041825", "10369192 42 17058346302319340696", "10411042 1 18410005576827509195", "10622 236 17677876947231851842", "11049842 53 17403738844304363378", "11056379 131 18267306438957343940", "11059845 2 17543890327701374282", "12128747 34 15983439356227441635", "12166972 35 17676202472979957302", "12236239 1 17894913992850701438", "12342043 65 17417544514393158998", "12553582 1 18411695496055768231", "12788726 201 18261960652146537315", "13617811 41 18411702075850824615", "13673619 4 17417822733726552118", "13692115 27 18342177800053702803", "13782708 43 17632579293335073182", "14068700 675 18334012804402911396", "14117953 113 18272366482744585407", "14294032 229 18122356683239742201", "14767858 380 17967538999281552626", "15705408 1 18047746281158035437", "15927050 60 17547010092507169639", "16087824 20 18265894650214708021", "16992727 255 17753870750596469581", "17686467 74 18342451582833631568", "1813 80 18342457075437387147", "19026451 147 18335424608099314836", "19315092 285 18113339747335833468", "19319366 153 17534066255357561489", "19841028 212 17978507865674852411", "20511986 3 17605271775308223492", "21033650 10 18120679949903557230", "2132832 1 18040713645809789676", "21796203 349 18046943556207863427", "23522609 53 18116177522280473973", "23557571 272 18058731286951014668", "23559900 14 18195236940272456491", "25147074 1 17822859650276817232", "255183 451 18198345250832841815", "3388396 114 17678766598484310836", "4015057 19 15140969434889095350", "4017518 198 17335063846556649228", "4409770 3 18118108183811914333", "46194498 28 17918279745287363396", "469060 322 18340779156232021011", "6058803 2 17825105905488008346", "613672 6 18271513252466553071", "6697151 62 18196629991529651223", "6700243 42 18057627390261642732", "6898599 12 18118125775075124364", "7237137 82 18187364294613902789", "9962374 69 17985544709705665767" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 58373, 10, -2 }, { 1541, 10, -2 }, { 528, 10, -2 }, { 165, 10, -2 }, { 128, 10, -2 }, { 806, 10, -2 }, { 16, 10, -2 }, { -1964, 10, -2 }, { 251, 10, -2 }, { 769, 10, -2 }, { -6, 10, -2 }, { -418, 10, -2 }, { -106, 10, -2 }, { -132, 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 { 1307944, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3081, 10, -1 } } } } }, 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, 33, 10, 32, 6, 34, 26, 5, 28, 4, 37, 22, 19, 15, 35, 36, 27, 13, 38, 8, 31, 3, 21, 12, 16, 20, 11, 17, 7, 25, 18, 2, 29, 9, 24, 23, 14, 30 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "41", "1 -0.18", "11 -0.15", "12 0.31", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 0.62", "18 -0.15", "19 -0.15", "2 -0.87", "20 -0.15", "21 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "29 0.18", "3 -0.62", "32 0.4", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.62", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "5 -0.14", "6 0.51", "9 0.41" } }, { 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 { 4, 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 2 donor", "3 2 3 9 cation", "3 3 4 17 cation", "6 10 12 18 21 23 24 rings", "6 22 25 26 27 28 29 rings", "6 3 4 9 10 12 17 rings", "6 5 7 8 11 14 15 rings", "6 7 8 13 16 19 20 rings" } } }, count { heavy-atom 29, 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 } } }