PC-Compounds ::= { { id { id cid 69608702 }, 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 }, element { n, n, n, n, n, 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 } }, bonds { aid1 { 1, 1, 1, 2, 2, 3, 3, 3, 4, 4, 5, 5, 6, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 14, 15, 16, 19, 19, 20, 20, 21, 22, 22, 22, 23, 23, 23 }, aid2 { 14, 17, 39, 17, 18, 17, 41, 42, 18, 19, 18, 20, 7, 8, 24, 25, 9, 26, 27, 10, 28, 29, 13, 30, 31, 11, 12, 15, 32, 16, 33, 34, 35, 36, 15, 16, 37, 38, 21, 22, 21, 23, 40, 43, 44, 45, 46, 47, 48 }, order { single, single, single, double, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single } }, stereo { planar { left 2, ltop -1, lbottom 18, right 17, rtop 1, rbottom 3, parity any, type planar } }, 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 }, conformers { { x { { -5939, 10, -4 }, { -1896, 10, -3 }, { -28361, 10, -4 }, { -38642, 10, -4 }, { -35387, 10, -4 }, { 51834, 10, -4 }, { 6634, 10, -3 }, { 4709, 10, -3 }, { 70718, 10, -4 }, { 33078, 10, -4 }, { 30985, 10, -4 }, { 22213, 10, -4 }, { 85228, 10, -4 }, { 7163, 10, -4 }, { 18027, 10, -4 }, { 9255, 10, -4 }, { -17914, 10, -4 }, { -31602, 10, -4 }, { -50732, 10, -4 }, { -47576, 10, -4 }, { -55769, 10, -4 }, { -58874, 10, -4 }, { -52173, 10, -4 }, { 45256, 10, -4 }, { 50841, 10, -4 }, { 67361, 10, -4 }, { 72906, 10, -4 }, { 47694, 10, -4 }, { 53976, 10, -4 }, { 6434, 10, -3 }, { 69502, 10, -4 }, { 39369, 10, -4 }, { 23728, 10, -4 }, { 8674, 10, -3 }, { 88145, 10, -4 }, { 91898, 10, -4 }, { 16533, 10, -4 }, { 1101, 10, -4 }, { -6217, 10, -4 }, { -65519, 10, -4 }, { -26796, 10, -4 }, { -37925, 10, -4 }, { -68349, 10, -4 }, { -53579, 10, -4 }, { -60956, 10, -4 }, { -54012, 10, -4 }, { -4463, 10, -3 }, { -61387, 10, -4 } }, y { { -21818, 10, -4 }, { -2696, 10, -4 }, { -22601, 10, -4 }, { 1595, 10, -4 }, { 10411, 10, -4 }, { 6873, 10, -4 }, { 10601, 10, -4 }, { -5687, 10, -4 }, { 23014, 10, -4 }, { -9951, 10, -4 }, { -18817, 10, -4 }, { -5026, 10, -4 }, { 26542, 10, -4 }, { -17835, 10, -4 }, { -2276, 10, -3 }, { -8968, 10, -4 }, { -14869, 10, -4 }, { 3393, 10, -4 }, { 7581, 10, -4 }, { 16128, 10, -4 }, { 15043, 10, -4 }, { 5845, 10, -4 }, { 24001, 10, -4 }, { 15288, 10, -4 }, { 5299, 10, -4 }, { 12421, 10, -4 }, { 218, 10, -3 }, { -4022, 10, -4 }, { -13988, 10, -4 }, { 31521, 10, -4 }, { 21296, 10, -4 }, { -22703, 10, -4 }, { 184, 10, -3 }, { 2862, 10, -3 }, { 35451, 10, -4 }, { 18355, 10, -4 }, { -29662, 10, -4 }, { -5203, 10, -4 }, { -30462, 10, -4 }, { 19742, 10, -4 }, { -32011, 10, -4 }, { -19233, 10, -4 }, { 886, 10, -4 }, { -293, 10, -4 }, { 15565, 10, -4 }, { 3441, 10, -3 }, { 23951, 10, -4 }, { 19721, 10, -4 } }, z { { -5881, 10, -4 }, { -89, 10, -4 }, { -9522, 10, -4 }, { 11818, 10, -4 }, { -10373, 10, -4 }, { 366, 10, -4 }, { 3581, 10, -4 }, { 7761, 10, -4 }, { -4199, 10, -4 }, { 4162, 10, -4 }, { -6401, 10, -4 }, { 11391, 10, -4 }, { -1346, 10, -4 }, { -2505, 10, -4 }, { -9734, 10, -4 }, { 8058, 10, -4 }, { -477, 10, -3 }, { 479, 10, -4 }, { 12022, 10, -4 }, { -9488, 10, -4 }, { 1564, 10, -4 }, { 24403, 10, -4 }, { -21298, 10, -4 }, { 2891, 10, -4 }, { -10452, 10, -4 }, { 14347, 10, -4 }, { 108, 10, -3 }, { 18595, 10, -4 }, { 5705, 10, -4 }, { -1529, 10, -4 }, { -14957, 10, -4 }, { -12122, 10, -4 }, { 19678, 10, -4 }, { 9295, 10, -4 }, { -6996, 10, -4 }, { -4233, 10, -4 }, { -17997, 10, -4 }, { 1415, 10, -3 }, { -11228, 10, -4 }, { 2001, 10, -4 }, { -1297, 10, -3 }, { -9625, 10, -4 }, { 22066, 10, -4 }, { 31764, 10, -4 }, { 28986, 10, -4 }, { -18456, 10, -4 }, { -29236, 10, -4 }, { -25374, 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 "042624FE00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 625849, 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 { 45766, 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 { "10 15 18113621191967944080", "10554248 39 18129933482612711182", "12390115 104 18131072661904382603", "12403259 118 17385733456825965087", "12523318 42 17095537171306206801", "12596602 18 17240481373289476768", "13583140 156 17822570504799804411", "13668630 136 12031789163079552648", "13911987 19 18271794680541598821", "14123256 34 9007063487379462000", "15081414 286 18271812272221195352", "15183329 4 14117525311467528760", "15188451 53 14634875275053363587", "15519825 34 16153999065539460257", "1577012 14 18336823187322141432", "15778101 99 18341053012448652010", "1768 4 18340496650490013624", "17870717 6 12751227087665200409", "190975 80 11746935426329133956", "19427546 20 18270956980850114870", "20281389 69 18334011679611927514", "21033648 29 18115029576775349903", "21033650 10 14692303810785965123", "21315764 119 13254803412617176025", "21637258 2 10375881753900380266", "21756936 100 18114178691929899618", "23559900 14 17774437175607756774", "25122255 55 10519982699052637276", "25269216 80 16128368312089498637", "270888 7 18409162221460213484", "2838139 119 17560510716622059874", "2916195 48 18113900442040838459", "312425 54 15647331883957156232", "465052 167 8430311364441514920", "5104073 3 16733257954897931168", "636775 72 17978784942573026528", "6712543 237 14996269306622514240", "7808743 9 18410568505058336410", "9689198 14 18113623396103999984" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 44842, 10, -2 }, { 2032, 10, -2 }, { 291, 10, -2 }, { 153, 10, -2 }, { 2358, 10, -2 }, { 3, 10, -1 }, { 29, 10, -2 }, { 2238, 10, -2 }, { 214, 10, -2 }, { 238, 10, -2 }, { -14, 10, -1 }, { -317, 10, -2 }, { 42, 10, -2 }, { 66, 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 { 925011, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2529, 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, 66, 146, 34, 131, 38, 24, 99, 6, 100, 51, 147, 91, 60, 32, 113, 120, 37, 4, 8, 94, 92, 11, 18, 109, 73, 143, 5, 86, 12, 55, 116, 29, 69, 20, 74, 139, 89, 44, 138, 22, 53, 122, 135, 64, 7, 118, 152, 101, 15, 136, 117, 56, 82, 88, 16, 127, 104, 65, 3, 115, 142, 25, 123, 102, 58, 96, 14, 134, 19, 46, 17, 141, 70, 111, 137, 63, 27, 52, 103, 121, 59, 87, 40, 93, 107, 39, 129, 97, 126, 124, 45, 49, 61, 67, 54, 30, 47, 9, 28, 33, 105, 79, 35, 106, 110, 144, 36, 62, 78, 42, 83, 151, 90, 95, 85, 130, 81, 132, 57, 133, 50, 72, 98, 26, 108, 140, 112, 148, 145, 31, 75, 114, 10, 48, 149, 13, 125, 21, 2, 76, 80, 41, 71, 77, 119, 68, 128, 43, 23, 150, 84 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "27", "1 -0.55", "10 -0.14", "11 -0.15", "12 -0.15", "14 0.1", "15 -0.15", "16 -0.15", "17 0.55", "18 0.8", "19 0.17", "2 -0.63", "20 0.17", "21 -0.15", "22 0.14", "23 0.14", "3 -0.85", "32 0.15", "33 0.15", "37 0.15", "38 0.15", "39 0.4", "4 -0.62", "40 0.15", "41 0.4", "42 0.4", "5 -0.62", "8 0.14" } }, { 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 { "9", "1 1 donor", "1 13 hydrophobe", "1 3 donor", "1 4 acceptor", "4 1 2 3 17 cation", "4 2 4 5 18 cation", "4 6 7 8 9 hydrophobe", "6 10 11 12 14 15 16 rings", "6 4 5 18 19 20 21 rings" } } }, count { heavy-atom 23, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers 13 } } }