PC-Compound ::= { id { id cid 45487435 }, 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 { s, s, o, n, n, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 18, 18, 19, 19, 19, 20, 22, 22, 23, 23, 24, 24, 25, 25, 26, 27, 28, 28, 28, 29, 29, 29, 30, 30, 30 }, aid2 { 18, 21, 21, 25, 11, 12, 9, 10, 13, 16, 17, 17, 19, 43, 20, 23, 21, 26, 11, 31, 32, 12, 33, 34, 35, 36, 37, 38, 14, 15, 16, 39, 17, 40, 18, 41, 42, 20, 44, 45, 22, 24, 46, 27, 28, 27, 47, 26, 29, 30, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57 }, order { single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single } }, 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 { { -8304, 10, -4 }, { 18028, 10, -4 }, { -70093, 10, -4 }, { -4364, 10, -3 }, { -5051, 10, -4 }, { 4097, 10, -4 }, { 3276, 10, -3 }, { 15719, 10, -4 }, { -54426, 10, -4 }, { -47923, 10, -4 }, { -65701, 10, -4 }, { -59539, 10, -4 }, { -3077, 10, -3 }, { -29037, 10, -4 }, { -19658, 10, -4 }, { -16088, 10, -4 }, { -7129, 10, -4 }, { -13851, 10, -4 }, { 17513, 10, -4 }, { 27216, 10, -4 }, { 9097, 10, -4 }, { 29969, 10, -4 }, { 41482, 10, -4 }, { 38992, 10, -4 }, { 31985, 10, -4 }, { 2884, 10, -3 }, { 44902, 10, -4 }, { 47629, 10, -4 }, { 44829, 10, -4 }, { 38151, 10, -4 }, { -50849, 10, -4 }, { -58294, 10, -4 }, { -51109, 10, -4 }, { -39832, 10, -4 }, { -7424, 10, -3 }, { -62546, 10, -4 }, { -56345, 10, -4 }, { -63521, 10, -4 }, { -37447, 10, -4 }, { -20745, 10, -4 }, { -23131, 10, -4 }, { -6725, 10, -4 }, { 2227, 10, -4 }, { 18919, 10, -4 }, { 19821, 10, -4 }, { 25308, 10, -4 }, { 41413, 10, -4 }, { 51955, 10, -4 }, { 4511, 10, -3 }, { 43989, 10, -4 }, { 58517, 10, -4 }, { 52888, 10, -4 }, { 44063, 10, -4 }, { 47832, 10, -4 }, { 46389, 10, -4 }, { 33059, 10, -4 }, { 42333, 10, -4 } }, y { { 40584, 10, -4 }, { 37642, 10, -4 }, { -16368, 10, -4 }, { -7045, 10, -4 }, { 8022, 10, -4 }, { -1296, 10, -3 }, { -25799, 10, -4 }, { 32518, 10, -4 }, { 2009, 10, -4 }, { -18758, 10, -4 }, { -5996, 10, -4 }, { -25654, 10, -4 }, { -202, 10, -3 }, { 11052, 10, -4 }, { -10078, 10, -4 }, { 15554, 10, -4 }, { -4631, 10, -4 }, { 2953, 10, -3 }, { -8539, 10, -4 }, { -19648, 10, -4 }, { 36538, 10, -4 }, { -22987, 10, -4 }, { -35779, 10, -4 }, { -33304, 10, -4 }, { 32303, 10, -4 }, { 30098, 10, -4 }, { -39874, 10, -4 }, { -42606, 10, -4 }, { 30745, 10, -4 }, { 25451, 10, -4 }, { 9444, 10, -4 }, { 7253, 10, -4 }, { -15365, 10, -4 }, { -26012, 10, -4 }, { 545, 10, -4 }, { -10385, 10, -4 }, { -30161, 10, -4 }, { -33664, 10, -4 }, { 17618, 10, -4 }, { -20275, 10, -4 }, { 33734, 10, -4 }, { 29591, 10, -4 }, { -22939, 10, -4 }, { -5196, 10, -4 }, { 18, 10, -4 }, { -17794, 10, -4 }, { -36218, 10, -4 }, { -47937, 10, -4 }, { -53258, 10, -4 }, { -38308, 10, -4 }, { -415, 10, -2 }, { 27796, 10, -4 }, { 23038, 10, -4 }, { 40137, 10, -4 }, { 32543, 10, -4 }, { 24443, 10, -4 }, { 15677, 10, -4 } }, z { { 878, 10, -4 }, { 16399, 10, -4 }, { 2658, 10, -4 }, { 883, 10, -4 }, { -5667, 10, -4 }, { 935, 10, -4 }, { -8842, 10, -4 }, { -8833, 10, -4 }, { 4995, 10, -4 }, { -6885, 10, -4 }, { 11421, 10, -4 }, { 18, 10, -3 }, { -1301, 10, -4 }, { -5711, 10, -4 }, { 928, 10, -4 }, { -7724, 10, -4 }, { -1382, 10, -4 }, { -12453, 10, -4 }, { -107, 10, -3 }, { 1845, 10, -4 }, { 1786, 10, -4 }, { 15008, 10, -4 }, { -6169, 10, -4 }, { 17355, 10, -4 }, { 7983, 10, -4 }, { -5262, 10, -4 }, { 6619, 10, -4 }, { -17929, 10, -4 }, { 151, 10, -2 }, { -15747, 10, -4 }, { 12215, 10, -4 }, { -383, 10, -3 }, { -1682, 10, -3 }, { -8257, 10, -4 }, { 13446, 10, -4 }, { 20965, 10, -4 }, { 9656, 10, -4 }, { -6129, 10, -4 }, { -7673, 10, -4 }, { 4503, 10, -4 }, { -16494, 10, -4 }, { -20773, 10, -4 }, { 1184, 10, -4 }, { -11426, 10, -4 }, { 5395, 10, -4 }, { 23313, 10, -4 }, { 27531, 10, -4 }, { 8324, 10, -4 }, { -17893, 10, -4 }, { -27319, 10, -4 }, { -1771, 10, -3 }, { 8306, 10, -4 }, { 22843, 10, -4 }, { 19867, 10, -4 }, { -17027, 10, -4 }, { -25386, 10, -4 }, { -13137, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.05.05" }, value sval "02B6154B00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 826193, 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 { 55823, 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 { "10050765 1 18408322177740063085", "1100329 8 18051130285569507281", "11014199 57 18194966236588388360", "12788726 201 17972608688367569099", "13140716 1 18337948975033080109", "13540713 4 18115571696180097141", "13692114 37 17617934073178087595", "13785724 45 18340775836327782409", "14028597 1 17774727570687794344", "14114211 68 18044400406929126468", "14444916 359 18196645414589361112", "14739800 52 17632014264717473809", "15324884 4 17768498657191066178", "15876981 60 17976272244389957358", "15927050 60 18122912194198946239", "16728300 4 17608890384255545528", "17686467 74 18194671576769727786", "1979834 28 18265889336036701888", "20028762 73 17763178442383502639", "20101258 96 18193562168623957273", "21049683 271 18408892824121443374", "22182313 1 17968358131644969485", "22311459 1 18192150628097354869", "22956985 138 18188475918349951930", "23559900 14 18338221670874429107", "255183 451 18341900657923975967", "2818148 4 18269007405121622200", "4144715 1 18334581252874301185", "469060 322 17978524030875466450", "5385378 56 18339929336912934409", "6700243 42 17483986807979952150", "70251023 43 18335425616920971747" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 59431, 10, -2 }, { 1346, 10, -2 }, { 733, 10, -2 }, { 145, 10, -2 }, { 202, 10, -1 }, { 154, 10, -2 }, { -13, 10, -2 }, { -1438, 10, -2 }, { -202, 10, -2 }, { -1192, 10, -2 }, { -15, 10, -2 }, { -171, 10, -2 }, { 1, 10, -2 }, { 119, 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 { 1235381, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3425, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.05.05" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 11, 91, 92, 76, 15, 86, 103, 24, 47, 39, 98, 5, 41, 97, 59, 52, 94, 73, 23, 60, 83, 7, 44, 19, 2, 48, 89, 67, 43, 82, 90, 46, 96, 99, 87, 56, 40, 80, 22, 32, 100, 84, 65, 6, 79, 54, 64, 21, 102, 81, 66, 30, 69, 50, 13, 70, 34, 88, 95, 77, 33, 16, 74, 49, 78, 85, 29, 31, 28, 68, 101, 38, 3, 35, 27, 104, 18, 61, 55, 8, 62, 58, 93, 20, 14, 51, 42, 75, 37, 4, 63, 57, 9, 53, 45, 12, 71, 17, 25, 72, 10, 26, 36 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "36", "1 -0.29", "10 0.37", "11 0.28", "12 0.28", "13 0.1", "14 -0.15", "15 -0.15", "16 0.17", "17 0.41", "18 0.37", "19 0.51", "2 -0.08", "20 0.17", "21 0.43", "22 -0.15", "23 0.17", "24 -0.15", "25 -0.14", "26 0.05", "27 -0.15", "28 0.14", "29 0.18", "3 -0.56", "30 0.18", "39 0.15", "4 -0.84", "40 0.15", "43 0.4", "46 0.15", "47 0.15", "48 0.15", "5 -0.62", "6 -0.87", "7 -0.62", "8 -0.57", "9 0.37" } }, { 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 { 82, 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 { "11", "1 3 acceptor", "1 4 cation", "1 5 acceptor", "1 6 cation", "1 6 donor", "1 7 acceptor", "1 8 acceptor", "5 2 8 21 25 26 rings", "6 3 4 9 10 11 12 rings", "6 5 13 14 15 16 17 rings", "6 7 20 22 23 24 27 rings" } } }, count { heavy-atom 30, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } }