PC-Compounds ::= { { id { id cid 16244870 }, 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 }, element { s, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 4, 4, 4, 5, 6, 6, 7, 7, 8, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 17, 17, 18, 19, 20, 20, 20 }, aid2 { 12, 15, 9, 5, 8, 9, 6, 9, 22, 16, 7, 8, 10, 11, 21, 13, 23, 14, 24, 16, 17, 18, 25, 18, 26, 19, 20, 27, 19, 28, 30, 29, 31, 32, 33 }, order { single, single, double, single, single, single, single, single, single, double, single, double, double, single, single, single, single, double, single, single, double, double, single, single, single, double, single, single, single, single, single, single, single, single, single } }, stereo { planar { left 5, ltop -1, lbottom 3, right 16, rtop 12, rbottom 27, parity same, 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 }, conformers { { x { { -41307, 10, -4 }, { 726, 10, -4 }, { -73, 10, -4 }, { 20031, 10, -4 }, { -13112, 10, -4 }, { 21038, 10, -4 }, { 33648, 10, -4 }, { 8825, 10, -4 }, { 6598, 10, -4 }, { 33535, 10, -4 }, { 45754, 10, -4 }, { -33787, 10, -4 }, { 45529, 10, -4 }, { 57749, 10, -4 }, { -56542, 10, -4 }, { -19347, 10, -4 }, { -42705, 10, -4 }, { 57635, 10, -4 }, { -55888, 10, -4 }, { -68306, 10, -4 }, { 579, 10, -3 }, { 27714, 10, -4 }, { 24253, 10, -4 }, { 46139, 10, -4 }, { 45445, 10, -4 }, { 67177, 10, -4 }, { -14175, 10, -4 }, { -39995, 10, -4 }, { -64424, 10, -4 }, { 66974, 10, -4 }, { -70288, 10, -4 }, { -66767, 10, -4 }, { -77294, 10, -4 } }, y { { -14047, 10, -4 }, { 36709, 10, -4 }, { 106, 10, -2 }, { 17456, 10, -4 }, { 1004, 10, -3 }, { 4378, 10, -4 }, { -3108, 10, -4 }, { 319, 10, -4 }, { 21772, 10, -4 }, { -16973, 10, -4 }, { 3636, 10, -4 }, { -162, 10, -3 }, { -24095, 10, -4 }, { -3485, 10, -4 }, { -1074, 10, -3 }, { 795, 10, -4 }, { 4891, 10, -4 }, { -1735, 10, -3 }, { -393, 10, -4 }, { -18786, 10, -4 }, { -9172, 10, -4 }, { 22956, 10, -4 }, { -22475, 10, -4 }, { 1442, 10, -3 }, { -34888, 10, -4 }, { 1761, 10, -4 }, { -5658, 10, -4 }, { 13059, 10, -4 }, { 3246, 10, -4 }, { -22895, 10, -4 }, { -17828, 10, -4 }, { -29379, 10, -4 }, { -15507, 10, -4 } }, z { { -8545, 10, -4 }, { -7105, 10, -4 }, { 2405, 10, -4 }, { -4253, 10, -4 }, { 5355, 10, -4 }, { 195, 10, -4 }, { 262, 10, -4 }, { 4205, 10, -4 }, { -2981, 10, -4 }, { -1261, 10, -4 }, { 1841, 10, -4 }, { 521, 10, -4 }, { -1202, 10, -4 }, { 1899, 10, -4 }, { -146, 10, -3 }, { -121, 10, -3 }, { 8758, 10, -4 }, { 378, 10, -4 }, { 761, 10, -3 }, { -5412, 10, -4 }, { 834, 10, -3 }, { -7896, 10, -4 }, { -2589, 10, -4 }, { 3148, 10, -4 }, { -2404, 10, -4 }, { 3151, 10, -4 }, { -8576, 10, -4 }, { 15328, 10, -4 }, { 13187, 10, -4 }, { 424, 10, -4 }, { -1614, 10, -3 }, { -3098, 10, -4 }, { -83, 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 "00F7E08600000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 676717, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, 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 { "11089746 13 8430312424850219266", "11265709 11 18409451366768901940", "12166972 35 18272652389620922337", "12236239 1 18273498979003314737", "12516196 113 18410009940081654728", "12596602 18 17489590060398949235", "12623949 98 17774169998508168158", "13533116 47 18272088356966438105", "13583140 156 15697145224046426376", "13668630 136 18261109699483728795", "13685833 64 18408606976546505763", "13862211 1 18335136471290919250", "13911852 28 18338514136393356175", "13955234 65 18053384580874963801", "1420 369 18412829053720338646", "14251764 18 17988646315837016059", "14556957 393 17096955498171788204", "15183329 4 12901539110063350034", "15188451 53 17274813693277166983", "15352361 1 18410012126183221418", "17492 89 18120933898493520274", "17539 30 18044089060117677572", "17857418 61 18272368689824778103", "17980427 23 13829833760607313817", "1813 80 18340218422249862517", "18222031 100 18335415772718616656", "19784866 140 17822008670693815880", "19784866 240 18411704296554144199", "20028762 73 18273213092906281102", "20612939 158 18114748247390138613", "20645477 70 18260265291078870553", "21267235 1 18411987957178877450", "21478907 32 18263924345696606632", "21641784 216 17749969764602360788", "221357 26 18113892776125666901", "22950370 63 18410295791561442164", "23402539 116 18410854330715475161", "23522609 53 18124066539537312936", "23559900 14 18264765640138678289", "2838139 119 7853570201522524842", "2871803 45 18186802431598391506", "3004659 81 18040435486531831590", "3014063 24 18272646861876822807", "314194 84 18410018753254377971", "3411729 13 16199010903223570528", "3421961 26 18411417353720627632", "351380 3 18412260627483421179", "46194498 28 17458623475127899101", "465052 167 18273498966224187358", "559249 180 18343582928806614103", "5718773 13 18190456066025883794", "59682541 35 18272359911375816954", "7164475 11 18188779340562676588", "77188 2 18410011044021177572", "7970288 3 18410290298489006091", "8863177 126 17678474158555826027", "9971528 1 18337387244423005689", "999808 66 18114755914566502707" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 40435, 10, -2 }, { 161, 10, -1 }, { 286, 10, -2 }, { 81, 10, -2 }, { 899, 10, -2 }, { 218, 10, -2 }, { 1, 10, -2 }, { -1328, 10, -2 }, { -23, 10, -2 }, { -128, 10, -2 }, { 86, 10, -2 }, { 61, 10, -2 }, { 6, 10, -2 }, { -76, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 851873, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2292, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 23, 2, 13, 18, 7, 5, 22, 15, 8, 6, 17, 11, 12, 20, 9, 21, 16, 4, 14, 19, 10, 3 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "30", "1 -0.08", "10 -0.15", "11 -0.15", "12 -0.05", "13 -0.15", "14 -0.15", "15 -0.14", "16 0.47", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.38", "20 0.18", "21 0.15", "22 0.37", "23 0.15", "24 0.15", "25 0.15", "26 0.15", "27 0.06", "28 0.15", "29 0.15", "3 -0.11", "30 0.15", "4 -0.54", "5 -0.51", "6 0.08", "7 0.03", "8 -0.04", "9 0.5" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 3, 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 { "6", "1 2 acceptor", "1 4 donor", "1 5 acceptor", "5 1 12 15 17 19 rings", "5 3 4 6 8 9 rings", "6 7 10 11 13 14 18 rings" } } }, count { heavy-atom 20, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }