PC-Compounds ::= { { id { id cid 16745796 }, 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 }, element { s, f, f, f, o, 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, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 4, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 12, 12, 12, 13, 13, 14, 14, 15, 16, 18, 18, 18, 19, 20, 20, 22, 23, 23, 24, 25, 25, 27, 27, 28, 28, 29, 29, 30, 30, 31 }, aid2 { 21, 22, 26, 26, 26, 17, 10, 17, 36, 11, 21, 21, 25, 42, 11, 13, 14, 15, 16, 22, 17, 19, 20, 15, 32, 16, 33, 34, 35, 19, 23, 26, 37, 24, 38, 39, 24, 40, 41, 27, 28, 29, 43, 30, 44, 31, 45, 31, 46, 47 }, order { single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, double, single, double, single, double, single, double, single, single, single, double, single, single, single, single, double, single, single, double, single, single, single, single, single, double, single, single, single, double, single, double, 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 }, conformers { { x { { 53193, 10, -4 }, { -79281, 10, -4 }, { -65534, 10, -4 }, { -58446, 10, -4 }, { -32425, 10, -4 }, { -23352, 10, -4 }, { 41026, 10, -4 }, { 64607, 10, -4 }, { 17408, 10, -4 }, { -9762, 10, -4 }, { 31397, 10, -4 }, { -47131, 10, -4 }, { 12616, 10, -4 }, { 8614, 10, -4 }, { -969, 10, -4 }, { -4971, 10, -4 }, { -33585, 10, -4 }, { -63075, 10, -4 }, { -50368, 10, -4 }, { -566, 10, -2 }, { 52884, 10, -4 }, { 36065, 10, -4 }, { -72545, 10, -4 }, { -69307, 10, -4 }, { 66997, 10, -4 }, { -66529, 10, -4 }, { 7933, 10, -3 }, { 57012, 10, -4 }, { 81678, 10, -4 }, { 5936, 10, -3 }, { 71694, 10, -4 }, { 19266, 10, -4 }, { 12008, 10, -4 }, { -4564, 10, -4 }, { -11127, 10, -4 }, { -25722, 10, -4 }, { -43385, 10, -4 }, { -54267, 10, -4 }, { 30651, 10, -4 }, { -82492, 10, -4 }, { -76677, 10, -4 }, { 73187, 10, -4 }, { 87193, 10, -4 }, { 47414, 10, -4 }, { 91282, 10, -4 }, { 51622, 10, -4 }, { 73529, 10, -4 } }, y { { -28278, 10, -4 }, { 25444, 10, -4 }, { 19445, 10, -4 }, { 31605, 10, -4 }, { -26341, 10, -4 }, { -5415, 10, -4 }, { -6787, 10, -4 }, { -5254, 10, -4 }, { -13564, 10, -4 }, { -8128, 10, -4 }, { -16347, 10, -4 }, { -8348, 10, -4 }, { -601, 10, -4 }, { -2381, 10, -3 }, { 2117, 10, -4 }, { -21093, 10, -4 }, { -14345, 10, -4 }, { 8756, 10, -4 }, { 3124, 10, -4 }, { -14187, 10, -4 }, { -11965, 10, -4 }, { -28613, 10, -4 }, { 2916, 10, -4 }, { -8556, 10, -4 }, { 8087, 10, -4 }, { 21038, 10, -4 }, { 11556, 10, -4 }, { 17729, 10, -4 }, { 24668, 10, -4 }, { 3084, 10, -3 }, { 34309, 10, -4 }, { 7543, 10, -4 }, { -33993, 10, -4 }, { 12264, 10, -4 }, { -29538, 10, -4 }, { 4398, 10, -4 }, { 7729, 10, -4 }, { -23093, 10, -4 }, { -3756, 10, -3 }, { 7159, 10, -4 }, { -13094, 10, -4 }, { -10598, 10, -4 }, { 4137, 10, -4 }, { 15651, 10, -4 }, { 27371, 10, -4 }, { 38375, 10, -4 }, { 44523, 10, -4 } }, z { { 10211, 10, -4 }, { 5642, 10, -4 }, { 21309, 10, -4 }, { 4732, 10, -4 }, { -7056, 10, -4 }, { -1346, 10, -4 }, { 257, 10, -3 }, { 3349, 10, -4 }, { 3496, 10, -4 }, { 26, 10, -3 }, { 5155, 10, -4 }, { -6021, 10, -4 }, { 538, 10, -3 }, { -6, 10, -4 }, { 3762, 10, -4 }, { -1623, 10, -4 }, { -4793, 10, -4 }, { 55, 10, -4 }, { 1224, 10, -4 }, { -14435, 10, -4 }, { 4894, 10, -4 }, { 9393, 10, -4 }, { -8358, 10, -4 }, { -15603, 10, -4 }, { -855, 10, -4 }, { 7781, 10, -4 }, { -6371, 10, -4 }, { 52, 10, -3 }, { -10511, 10, -4 }, { -3621, 10, -4 }, { -9137, 10, -4 }, { 8157, 10, -4 }, { -1733, 10, -4 }, { 5277, 10, -4 }, { -4379, 10, -4 }, { -212, 10, -4 }, { 8155, 10, -4 }, { -2021, 10, -3 }, { 12139, 10, -4 }, { -9407, 10, -4 }, { -22164, 10, -4 }, { 4495, 10, -4 }, { -7508, 10, -4 }, { 5112, 10, -4 }, { -14803, 10, -4 }, { -2468, 10, -4 }, { -1234, 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 "00FF854400000004" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 901062, 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 { 40597, 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 { "10411042 1 17973433306169678570", "10835480 77 18187362164347222266", "10838868 160 18338507660384955736", "10906281 52 18343306946370953763", "11315181 36 18335698352583486807", "11408170 253 18130512933472352937", "11578821 258 18336825278761530637", "12539765 74 18272093773073770718", "13782708 43 12175630581107245634", "14142895 15 18261670497131034007", "14394314 77 18409735054039424813", "14849402 71 18409449219575586165", "14931854 50 18200326541148895752", "15064981 113 17418082210191828125", "15064981 194 17971771106016100174", "15183329 4 18273214218033808992", "15198563 99 15338846326474026723", "15276724 80 18261948561782132660", "15400415 2 18201147772485898983", "1577012 14 18413669097894494531", "15840311 113 18334017150883330807", "16989713 51 16987421188141658015", "16994733 274 18335415794499441048", "1754908 1 13695585568356622020", "17686467 74 17967531320686798391", "17899979 129 18409452475530133146", "195137 175 18343303664999524273", "2026 5 11671518776449490100", "20691028 202 18411975901559001562", "21298829 104 18335706074280765356", "21521721 280 18114179722500751426", "21585481 151 10953997266782617216", "21585482 111 18261109630215977276", "21814621 53 15792556457901253874", "23081809 10 18342728603270444347", "23522609 53 18272661116640903465", "23576562 1 17985538094690229709", "24771293 8 18260830427598070020", "328310 630 18408886243851809237", "3711267 37 18272938245385381144", "394071 54 17748825233227165732", "397830 11 17095535040248255179", "3986486 107 18271541883620907764", "4073 2 18113899402654335994", "4169191 19 18335416876831017445", "4173938 188 17240486949275229251", "4197921 191 18412821361839814323", "44555599 121 18412262813790313904", "445580 37 17703792509623594795", "4918590 53 17676211307938603819", "504579 68 17846785113523067866", "58083652 198 17968642835909383527", "5911458 16 18412829096580542316", "5937810 71 18272940443997186049", "6057620 51 18410565215762630551", "6328613 192 18410853282743474411", "9980921 221 16988576671086545529" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 59918, 10, -2 }, { 2826, 10, -2 }, { 391, 10, -2 }, { 114, 10, -2 }, { 508, 10, -2 }, { 152, 10, -2 }, { -6, 10, -2 }, { 2396, 10, -2 }, { 36, 10, -1 }, { -447, 10, -2 }, { -43, 10, -2 }, { 152, 10, -2 }, { 2, 10, -1 }, { -536, 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 { 1309822, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3294, 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 { 4, 8, 22, 11, 3, 17, 23, 15, 21, 6, 24, 12, 10, 13, 9, 16, 18, 20, 7, 1, 14, 19, 5, 2, 25 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "47", "1 -0.08", "10 0.12", "11 0.17", "12 0.09", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 0.54", "18 -0.14", "19 -0.15", "2 -0.34", "20 -0.15", "21 0.46", "22 -0.11", "23 -0.15", "24 -0.15", "25 0.1", "26 1.16", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.34", "30 -0.15", "31 -0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.37", "37 0.15", "38 0.15", "39 0.15", "4 -0.34", "40 0.15", "41 0.15", "42 0.4", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "5 -0.57", "6 -0.55", "7 -0.57", "8 -0.58", "9 0.05" } }, { 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 { "8", "1 5 acceptor", "1 6 donor", "1 8 donor", "3 7 8 21 cation", "5 1 7 11 21 22 rings", "6 12 18 19 20 23 24 rings", "6 25 27 28 29 30 31 rings", "6 9 10 13 14 15 16 rings" } } }, count { heavy-atom 31, 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 4 } } }