PC-Compounds ::= { { id { id cid 6869610 }, 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 }, element { s, o, n, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 3, 4, 5, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 12, 12, 13, 13, 14, 15, 16, 17, 17, 17, 18, 19, 19, 20, 20, 20 }, aid2 { 8, 11, 12, 20, 4, 11, 18, 16, 6, 11, 18, 9, 10, 16, 13, 21, 22, 14, 23, 15, 24, 14, 15, 17, 19, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36 }, order { single, single, single, single, single, single, single, double, single, double, double, double, single, single, single, single, single, single, single, double, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { planar { left 4, ltop -1, lbottom 3, right 16, rtop 7, 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, 34, 35, 36 }, conformers { { x { { -28455, 10, -4 }, { 60274, 10, -4 }, { -11881, 10, -4 }, { -347, 10, -4 }, { -33134, 10, -4 }, { -25789, 10, -4 }, { 2405, 10, -3 }, { -46565, 10, -4 }, { 35764, 10, -4 }, { 24179, 10, -4 }, { -24527, 10, -4 }, { 48332, 10, -4 }, { -52677, 10, -4 }, { 48005, 10, -4 }, { 36419, 10, -4 }, { 11091, 10, -4 }, { -55886, 10, -4 }, { -13079, 10, -4 }, { -55652, 10, -4 }, { 5988, 10, -3 }, { -49884, 10, -4 }, { -49974, 10, -4 }, { 35644, 10, -4 }, { 1504, 10, -3 }, { 57252, 10, -4 }, { 35949, 10, -4 }, { 11956, 10, -4 }, { -62898, 10, -4 }, { -4678, 10, -3 }, { -60446, 10, -4 }, { -5002, 10, -4 }, { -53527, 10, -4 }, { -60256, 10, -4 }, { 70249, 10, -4 }, { 55127, 10, -4 }, { 55239, 10, -4 } }, y { { 7152, 10, -4 }, { 13015, 10, -4 }, { -14463, 10, -4 }, { -7549, 10, -4 }, { -19658, 10, -4 }, { -31346, 10, -4 }, { -6782, 10, -4 }, { 6229, 10, -4 }, { -14142, 10, -4 }, { 7051, 10, -4 }, { -10069, 10, -4 }, { 6489, 10, -4 }, { 19973, 10, -4 }, { -7452, 10, -4 }, { 13741, 10, -4 }, { -13867, 10, -4 }, { 26367, 10, -4 }, { -28025, 10, -4 }, { 26061, 10, -4 }, { 27275, 10, -4 }, { 468, 10, -4 }, { 809, 10, -4 }, { -25, 10, -1 }, { 12916, 10, -4 }, { -13155, 10, -4 }, { 24574, 10, -4 }, { -24847, 10, -4 }, { 20124, 10, -4 }, { 27605, 10, -4 }, { 36252, 10, -4 }, { -35188, 10, -4 }, { 21354, 10, -4 }, { 35882, 10, -4 }, { 30794, 10, -4 }, { 31367, 10, -4 }, { 30972, 10, -4 } }, z { { 421, 10, -4 }, { -71, 10, -4 }, { 1, 10, -3 }, { 275, 10, -4 }, { -29, 10, -3 }, { -523, 10, -4 }, { 139, 10, -4 }, { 253, 10, -4 }, { 369, 10, -4 }, { -162, 10, -4 }, { 2, 10, -3 }, { -4, 10, -4 }, { 549, 10, -4 }, { 296, 10, -4 }, { -234, 10, -4 }, { 209, 10, -4 }, { -12671, 10, -4 }, { -341, 10, -4 }, { 12138, 10, -4 }, { -383, 10, -4 }, { 8975, 10, -4 }, { -864, 10, -3 }, { 606, 10, -4 }, { -351, 10, -4 }, { 477, 10, -4 }, { -474, 10, -4 }, { 14, 10, -3 }, { -18304, 10, -4 }, { -18619, 10, -4 }, { -11478, 10, -4 }, { -471, 10, -4 }, { 21682, 10, -4 }, { 12352, 10, -4 }, { -396, 10, -4 }, { 8596, 10, -4 }, { -959, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "0068D26A00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 521748, 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 { 33024, 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 { "10014705 185 18411419518357465755", "10411042 1 17762619895299879095", "12107183 9 18263917740427517018", "12390115 104 18341345422280060715", "12788726 201 17488749969149049352", "13073987 5 18261954149962105746", "13103583 49 12468936243304363165", "13167372 99 18409728469985506336", "14251764 75 18411144597685595345", "14429114 114 17907298011485048192", "14598715 104 17844797291417416560", "14790565 3 18196376927097660249", "15196674 1 18410856590216425962", "15519825 34 16371588010841920281", "15778101 99 18410859884319010084", "17834072 32 18411421683168552483", "20281389 69 18260547797069453633", "20398071 356 9079119985383487145", "20621476 21 11747203620618697528", "20621476 66 18341617001082597641", "20645477 56 18335987488927200743", "21054139 6 11383840363882825788", "21236236 1 18412261749334808463", "21304253 335 18334300885477225356", "21401589 2 18335147462554952049", "21421861 104 17822839880906507154", "21426921 1 18268429212592920399", "22950370 63 9006760013379443887", "23402655 69 18341048597079723630", "23559900 14 18201158750633063718", "270888 7 18411136892677900161", "2748736 6 18339350882043496561", "283562 15 18263358252466162483", "2838139 119 18263919952177035269", "335352 9 18339080368192480270", "3472631 163 18411700971690320766", "4214541 1 18410856602974902690", "5104073 3 18114175363483206858", "59682541 35 18260843601053966777", "59682541 52 16988289642690675844", "5969126 39 18127403669803637831", "6327066 14 18336259060105043949", "636775 72 17978228593842128624", "77188 2 17401488642551575007", "7808743 9 18409444799790020521" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 38965, 10, -2 }, { 1595, 10, -2 }, { 356, 10, -2 }, { 76, 10, -2 }, { 192, 10, -2 }, { 43, 10, -2 }, { 1, 10, -2 }, { -1605, 10, -2 }, { 4, 10, -2 }, { -266, 10, -2 }, { 7, 10, -2 }, { -93, 10, -2 }, { -42, 10, -2 }, { -7, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 800624, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2274, 10, -1 } } } } }, 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 { 1, 24, 37, 14, 38, 21, 8, 25, 29, 7, 41, 2, 13, 27, 34, 11, 42, 33, 5, 12, 4, 31, 9, 35, 40, 39, 10, 16, 26, 17, 19, 20, 15, 36, 22, 3, 28, 18, 30, 6, 23, 32 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "28", "1 -0.29", "10 -0.15", "11 0.24", "12 0.08", "13 -0.28", "14 -0.15", "15 -0.15", "16 0.3", "17 0.14", "18 0.04", "19 -0.3", "2 -0.36", "20 0.28", "23 0.15", "24 0.15", "25 0.15", "26 0.15", "27 0.06", "3 0.51", "31 0.15", "32 0.15", "33 0.15", "4 -0.65", "5 -0.34", "6 -0.34", "7 0.09", "8 0.37", "9 -0.15" } }, { 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 { 6, 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 acceptor", "3 3 5 11 cation", "3 3 6 18 cation", "5 3 5 6 11 18 rings", "6 7 9 10 12 14 15 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 1 } } }