PC-Compound ::= { id { id cid 7309208 }, 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, 49, 50, 51, 52, 53, 54, 55, 56, 57 }, element { o, o, o, 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, 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, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 12, 12, 12, 13, 13, 14, 15, 16, 16, 16, 17, 17, 17, 18, 18, 19, 19, 21, 22, 22, 23, 24, 24, 24, 25, 26, 26, 26, 27, 27, 28, 28, 29 }, aid2 { 14, 25, 29, 20, 13, 14, 43, 15, 20, 44, 7, 8, 30, 31, 9, 32, 33, 10, 34, 35, 11, 12, 11, 36, 37, 38, 13, 39, 40, 41, 42, 15, 19, 20, 21, 22, 18, 21, 24, 23, 26, 25, 45, 46, 23, 47, 48, 49, 50, 51, 27, 52, 53, 54, 28, 55, 29, 56, 57 }, order { double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single, double, single, single } }, stereo { planar { left 15, ltop 5, lbottom 14, right 19, rtop 25, rbottom 45, 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, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57 }, conformers { { x { { 10271, 10, -4 }, { -31114, 10, -4 }, { 8094, 10, -4 }, { 19446, 10, -4 }, { -9674, 10, -4 }, { 49957, 10, -4 }, { 47035, 10, -4 }, { 38049, 10, -4 }, { 40129, 10, -4 }, { 34367, 10, -4 }, { 34578, 10, -4 }, { 39795, 10, -4 }, { 33196, 10, -4 }, { 8942, 10, -4 }, { -4591, 10, -4 }, { -9993, 10, -4 }, { -25619, 10, -4 }, { -23134, 10, -4 }, { -10861, 10, -4 }, { -2976, 10, -4 }, { -19047, 10, -4 }, { -7508, 10, -4 }, { -14077, 10, -4 }, { -35257, 10, -4 }, { -23794, 10, -4 }, { -30044, 10, -4 }, { -30587, 10, -4 }, { -42871, 10, -4 }, { -42709, 10, -4 }, { 58728, 10, -4 }, { 52491, 10, -4 }, { 56499, 10, -4 }, { 40707, 10, -4 }, { 40304, 10, -4 }, { 29455, 10, -4 }, { 24379, 10, -4 }, { 41339, 10, -4 }, { 30087, 10, -4 }, { 34623, 10, -4 }, { 50089, 10, -4 }, { 33643, 10, -4 }, { 38421, 10, -4 }, { 17453, 10, -4 }, { -18979, 10, -4 }, { -5952, 10, -4 }, { -2089, 10, -3 }, { -517, 10, -4 }, { -1203, 10, -3 }, { -3619, 10, -3 }, { -31923, 10, -4 }, { -45248, 10, -4 }, { -26908, 10, -4 }, { -40884, 10, -4 }, { -27708, 10, -4 }, { -27194, 10, -4 }, { -50844, 10, -4 }, { -49686, 10, -4 } }, y { { -24105, 10, -4 }, { -20207, 10, -4 }, { 3629, 10, -4 }, { -2147, 10, -3 }, { -7713, 10, -4 }, { 6527, 10, -4 }, { -4755, 10, -4 }, { 15949, 10, -4 }, { -93, 10, -4 }, { 22053, 10, -4 }, { 12116, 10, -4 }, { -9869, 10, -4 }, { -23062, 10, -4 }, { -22131, 10, -4 }, { -20372, 10, -4 }, { 16477, 10, -4 }, { 29953, 10, -4 }, { 40745, 10, -4 }, { -31487, 10, -4 }, { 3558, 10, -4 }, { 1782, 10, -3 }, { 27268, 10, -4 }, { 39402, 10, -4 }, { 31157, 10, -4 }, { -31549, 10, -4 }, { 53835, 10, -4 }, { -42404, 10, -4 }, { -37411, 10, -4 }, { -2386, 10, -3 }, { 12199, 10, -4 }, { 2274, 10, -4 }, { -9688, 10, -4 }, { -12193, 10, -4 }, { 23926, 10, -4 }, { 10412, 10, -4 }, { 26513, 10, -4 }, { 3016, 10, -3 }, { 15345, 10, -4 }, { -5565, 10, -4 }, { -11828, 10, -4 }, { -29855, 10, -4 }, { -28034, 10, -4 }, { -19771, 10, -4 }, { -6828, 10, -4 }, { -41126, 10, -4 }, { 9695, 10, -4 }, { 26403, 10, -4 }, { 47706, 10, -4 }, { 2177, 10, -3 }, { 38806, 10, -4 }, { 33711, 10, -4 }, { 6125, 10, -3 }, { 5266, 10, -3 }, { 57973, 10, -4 }, { -5267, 10, -3 }, { -42989, 10, -4 }, { -15846, 10, -4 } }, z { { 24502, 10, -4 }, { -5669, 10, -4 }, { 15027, 10, -4 }, { 3394, 10, -4 }, { 5208, 10, -4 }, { -22801, 10, -4 }, { -12872, 10, -4 }, { -24108, 10, -4 }, { -296, 10, -4 }, { -10584, 10, -4 }, { 655, 10, -4 }, { 11077, 10, -4 }, { 7317, 10, -4 }, { 12443, 10, -4 }, { 622, 10, -3 }, { 7526, 10, -4 }, { -5043, 10, -4 }, { 3438, 10, -4 }, { 1953, 10, -4 }, { 97, 10, -2 }, { -3, 10, -1 }, { 16007, 10, -4 }, { 13962, 10, -4 }, { -16388, 10, -4 }, { -4127, 10, -4 }, { 1448, 10, -4 }, { -9149, 10, -4 }, { -14095, 10, -4 }, { -11744, 10, -4 }, { -1943, 10, -3 }, { -32578, 10, -4 }, { -10356, 10, -4 }, { -17862, 10, -4 }, { -31273, 10, -4 }, { -28104, 10, -4 }, { -11288, 10, -4 }, { -8155, 10, -4 }, { 9997, 10, -4 }, { 19745, 10, -4 }, { 14327, 10, -4 }, { 15909, 10, -4 }, { -92, 10, -3 }, { -6424, 10, -4 }, { 1274, 10, -4 }, { 3134, 10, -4 }, { -9971, 10, -4 }, { 24282, 10, -4 }, { 20669, 10, -4 }, { -2196, 10, -3 }, { -23476, 10, -4 }, { -12708, 10, -4 }, { 8881, 10, -4 }, { 2434, 10, -4 }, { -8415, 10, -4 }, { -9279, 10, -4 }, { -18789, 10, -4 }, { -13688, 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 "006F879800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 555359, 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 { 40599, 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 { "10556698 54 17688823853186939063", "10675989 125 18045494476595928500", "10940486 97 18050842226756039634", "12293681 160 17971755729479545818", "12788726 201 18336550516095035766", "12977781 61 17631729366968604886", "13583140 156 17026012713928910777", "14068700 675 18192711361726098676", "14114206 34 17541988528530004860", "14251757 5 18412536596913120559", "14363568 33 17831580143527624939", "14790565 3 18198058072097604209", "14932702 115 18271513248097901217", "15210252 30 17754166801958348508", "15297060 5 17626377931267508056", "15420108 30 17903624195317209202", "15475509 8 18058182785478930839", "15664445 248 17764303242726112848", "16988056 13 17834936939647150031", "18681886 176 17833822773111191810", "21285901 2 17911513517432018104", "2132832 1 18189033409511067114", "21857420 4 18050822688611856293", "22907989 373 18044116737176426964", "23558518 356 18334854961907393866", "23929065 36 18197471048720269834", "26353 1 17981894356031534462", "3388396 114 17905350750933235732", "340366 18 17977669702030921582", "3534868 343 18264468676883365599", "38695281 34 17906452117311396073", "474 4 17757842121511876040", "5081480 168 17689732173971187195", "57307002 19 17261856163055030568", "7164475 11 18411412921683610858" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 56924, 10, -2 }, { 908, 10, -2 }, { 735, 10, -2 }, { 195, 10, -2 }, { 743, 10, -2 }, { 305, 10, -2 }, { -34, 10, -2 }, { -117, 10, -2 }, { -609, 10, -2 }, { -1215, 10, -2 }, { -25, 10, -2 }, { 137, 10, -2 }, { 18, 10, -2 }, { -317, 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 { 1208732, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3155, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 17, 93, 45, 79, 35, 67, 34, 78, 95, 51, 74, 88, 89, 38, 76, 58, 90, 91, 41, 62, 36, 54, 68, 31, 26, 92, 64, 98, 73, 65, 96, 18, 75, 20, 63, 46, 71, 61, 27, 77, 47, 43, 50, 70, 32, 66, 4, 59, 60, 48, 42, 85, 57, 37, 55, 94, 81, 86, 44, 69, 72, 28, 23, 84, 97, 14, 30, 53, 83, 25, 80, 56, 29, 24, 3, 87, 39, 16, 12, 49, 9, 15, 40, 6, 7, 52, 19, 22, 10, 11, 33, 82, 5, 21, 13, 8, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "37", "1 -0.57", "10 0.14", "11 -0.29", "12 0.14", "13 0.3", "14 0.62", "15 0.12", "16 0.09", "17 -0.14", "18 -0.14", "19 -0.11", "2 -0.28", "20 0.54", "21 -0.15", "22 -0.15", "23 -0.15", "24 0.14", "25 0.09", "26 0.14", "27 -0.15", "28 -0.15", "29 -0.01", "3 -0.57", "38 0.15", "4 -0.73", "43 0.37", "44 0.37", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "5 -0.54", "55 0.15", "56 0.15", "57 0.15", "7 0.14", "9 -0.28" } }, { 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 { 98, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.02.08" }, value slist { "8", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 donor", "1 5 donor", "5 2 25 27 28 29 rings", "6 16 17 18 21 22 23 rings", "6 6 7 8 9 10 11 rings" } } }, count { heavy-atom 29, 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 4 } }