PC-Compounds ::= { { id { id cid 44142939 }, 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 }, element { o, o, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 14, 14, 14, 15, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21 }, aid2 { 8, 13, 7, 8, 9, 5, 13, 33, 6, 8, 10, 7, 22, 23, 24, 25, 11, 26, 27, 28, 29, 30, 12, 31, 32, 14, 15, 34, 16, 35, 36, 37, 38, 39, 40, 17, 18, 19, 41, 20, 42, 21, 43, 21, 44, 45 }, order { double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 5, above 4, top 6, bottom 8, below 10, 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 }, conformers { { x { { 19586, 10, -4 }, { -20497, 10, -4 }, { 26511, 10, -4 }, { -4409, 10, -4 }, { 6189, 10, -4 }, { 11078, 10, -4 }, { 21194, 10, -4 }, { 1821, 10, -3 }, { 38433, 10, -4 }, { 2019, 10, -4 }, { 37628, 10, -4 }, { 25857, 10, -4 }, { -17033, 10, -4 }, { 26913, 10, -4 }, { 25274, 10, -4 }, { -26898, 10, -4 }, { -40538, 10, -4 }, { -22519, 10, -4 }, { -49799, 10, -4 }, { -31779, 10, -4 }, { -45419, 10, -4 }, { 16251, 10, -4 }, { 3219, 10, -4 }, { 16328, 10, -4 }, { 29151, 10, -4 }, { 40407, 10, -4 }, { 46799, 10, -4 }, { -5336, 10, -4 }, { 1067, 10, -3 }, { -2281, 10, -4 }, { 47068, 10, -4 }, { 3701, 10, -3 }, { -2556, 10, -4 }, { 1639, 10, -3 }, { 19061, 10, -4 }, { 25659, 10, -4 }, { 36574, 10, -4 }, { 16693, 10, -4 }, { 24267, 10, -4 }, { 34355, 10, -4 }, { -44146, 10, -4 }, { -12027, 10, -4 }, { -6042, 10, -3 }, { -28378, 10, -4 }, { -52629, 10, -4 } }, y { { 11422, 10, -4 }, { 21791, 10, -4 }, { 7735, 10, -4 }, { 9248, 10, -4 }, { 1903, 10, -3 }, { 21035, 10, -4 }, { 9894, 10, -4 }, { 12688, 10, -4 }, { -178, 10, -4 }, { 32056, 10, -4 }, { -13883, 10, -4 }, { -22706, 10, -4 }, { 11511, 10, -4 }, { -25267, 10, -4 }, { -3604, 10, -3 }, { 562, 10, -4 }, { 3453, 10, -4 }, { -12613, 10, -4 }, { -6832, 10, -4 }, { -22899, 10, -4 }, { -20009, 10, -4 }, { 30681, 10, -4 }, { 20816, 10, -4 }, { 748, 10, -4 }, { 12798, 10, -4 }, { -1051, 10, -4 }, { 5437, 10, -4 }, { 37629, 10, -4 }, { 38643, 10, -4 }, { 30258, 10, -4 }, { -19174, 10, -4 }, { -12613, 10, -4 }, { 761, 10, -4 }, { -1752, 10, -3 }, { -32168, 10, -4 }, { -16086, 10, -4 }, { -2971, 10, -3 }, { -41997, 10, -4 }, { -34375, 10, -4 }, { -41927, 10, -4 }, { 13659, 10, -4 }, { -15352, 10, -4 }, { -4583, 10, -4 }, { -33169, 10, -4 }, { -28019, 10, -4 } }, z { { 20455, 10, -4 }, { -8752, 10, -4 }, { -1708, 10, -4 }, { 2274, 10, -4 }, { 1482, 10, -4 }, { -12914, 10, -4 }, { -14963, 10, -4 }, { 8368, 10, -4 }, { 441, 10, -4 }, { 8154, 10, -4 }, { -6241, 10, -4 }, { -1628, 10, -4 }, { -2994, 10, -4 }, { 13431, 10, -4 }, { -9095, 10, -4 }, { -1125, 10, -4 }, { -715, 10, -4 }, { 204, 10, -4 }, { 1026, 10, -4 }, { 1944, 10, -4 }, { 2355, 10, -4 }, { -13805, 10, -4 }, { -20518, 10, -4 }, { -18479, 10, -4 }, { -21884, 10, -4 }, { 11169, 10, -4 }, { -3875, 10, -4 }, { 2277, 10, -4 }, { 9569, 10, -4 }, { 18079, 10, -4 }, { -4389, 10, -4 }, { -17125, 10, -4 }, { 7522, 10, -4 }, { -3525, 10, -4 }, { 16715, 10, -4 }, { 19229, 10, -4 }, { 1606, 10, -3 }, { -5808, 10, -4 }, { -19871, 10, -4 }, { -7411, 10, -4 }, { -169, 10, -3 }, { -39, 10, -3 }, { 1351, 10, -4 }, { 2903, 10, -4 }, { 3694, 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 "02A1915B00000004" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 514181, 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 { 30446, 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 { "10616163 171 18047478012931789923", "114674 6 18264766738928022411", "12506688 2 18342458093386821262", "12539773 59 13445591353205694502", "12553582 1 18341885294804702902", "12596602 18 16702023135913699643", "12824470 246 18342463586407666440", "13122387 1 18122063096191480087", "13402501 40 18410294726489343154", "13533116 47 18198907101443394483", "13631057 29 18268436746339708014", "14251705 54 18411140216571163294", "14617045 38 18410586101455056159", "14863182 85 18338238275386820070", "14866123 147 17621888582737101643", "15352361 1 18410857620607994814", "15422964 175 18412537695902671140", "15635459 17 18412267211736994126", "15664445 248 17530968024484208773", "17093844 170 18335699485552617018", "17909252 39 17986689069366154910", "1813 80 17313105267745375581", "19930381 70 18338518521887755407", "20281475 54 18337679706237107421", "20291156 8 18337392638822470318", "20626108 58 17968647229993087578", "20645477 70 18043528528651953077", "20775530 9 18337672997039567030", "20905425 154 18339646646291628446", "21250096 35 18413670192821069671", "21279426 13 18192989327978194605", "21315764 371 16056012724187846231", "21452121 199 18408881811356005656", "2255824 54 18047194330157253557", "23559900 14 18337106873405741069", "238 59 18045795734192037282", "314173 41 18410579495615603966", "4280585 95 17973162821380943918", "4283 87 18338509850174523231", "46194498 28 17604433010812042277", "463206 1 18339363079666227543", "5486654 2 18268718388910093148", "6433294 58 18410578413421638591", "6443956 14 18411421725822741912", "9709674 26 18190181372422237971" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 41047, 10, -2 }, { 848, 10, -2 }, { 388, 10, -2 }, { 121, 10, -2 }, { 74, 10, -1 }, { 124, 10, -2 }, { 18, 10, -2 }, { 592, 10, -2 }, { -9, 10, -2 }, { -196, 10, -2 }, { -1, 10, -2 }, { -104, 10, -2 }, { -29, 10, -2 }, { 45, 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 { 850666, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 236, 10, 0 } } } } }, 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 { 4, 61, 79, 89, 62, 10, 52, 90, 54, 13, 43, 38, 102, 46, 21, 92, 40, 77, 50, 42, 73, 101, 87, 2, 84, 80, 51, 31, 17, 66, 14, 60, 85, 75, 16, 29, 25, 44, 22, 71, 49, 35, 64, 98, 28, 76, 82, 83, 20, 74, 99, 34, 55, 1, 100, 94, 63, 36, 37, 24, 53, 70, 65, 57, 33, 15, 3, 23, 48, 69, 95, 12, 96, 68, 18, 26, 59, 97, 78, 8, 45, 32, 56, 11, 6, 58, 86, 5, 41, 67, 72, 30, 19, 93, 47, 91, 7, 81, 39, 9, 27, 88 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "21", "1 -0.57", "13 0.54", "16 0.09", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.57", "20 -0.15", "21 -0.15", "3 -0.66", "33 0.37", "4 -0.73", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "5 0.36", "7 0.3", "8 0.57", "9 0.3" } }, { 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 { 68, 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 { "6", "1 1 acceptor", "1 2 acceptor", "1 4 donor", "3 12 14 15 hydrophobe", "5 3 5 6 7 8 rings", "6 16 17 18 19 20 21 rings" } } }, count { heavy-atom 21, 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 2 } } }