PC-Compounds ::= { { id { id cid 40441327 }, 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 }, element { s, n, n, n, 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 }, charge { { aid 2, value 1 } } }, bonds { aid1 { 1, 2, 2, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20 }, aid2 { 11, 5, 6, 9, 21, 7, 8, 11, 11, 13, 37, 7, 22, 23, 8, 24, 25, 26, 27, 28, 29, 10, 30, 31, 12, 32, 33, 34, 35, 36, 14, 38, 39, 15, 40, 41, 16, 17, 18, 42, 19, 43, 20, 44, 20, 45, 46 }, order { double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, 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 }, conformers { { x { { -2207, 10, -4 }, { 34677, 10, -4 }, { 10257, 10, -4 }, { -12822, 10, -4 }, { 2151, 10, -3 }, { 33548, 10, -4 }, { 10896, 10, -4 }, { 22798, 10, -4 }, { 4586, 10, -3 }, { 50948, 10, -4 }, { -1506, 10, -4 }, { 61994, 10, -4 }, { -26263, 10, -4 }, { -33672, 10, -4 }, { -34882, 10, -4 }, { -45906, 10, -4 }, { -24979, 10, -4 }, { -47029, 10, -4 }, { -26099, 10, -4 }, { -37125, 10, -4 }, { 37005, 10, -4 }, { 18969, 10, -4 }, { 228, 10, -2 }, { 43279, 10, -4 }, { 31132, 10, -4 }, { 13169, 10, -4 }, { 133, 10, -3 }, { 21946, 10, -4 }, { 25832, 10, -4 }, { 42135, 10, -4 }, { 53902, 10, -4 }, { 42918, 10, -4 }, { 54809, 10, -4 }, { 70485, 10, -4 }, { 58375, 10, -4 }, { 65591, 10, -4 }, { -11772, 10, -4 }, { -31502, 10, -4 }, { -26231, 10, -4 }, { -28711, 10, -4 }, { -43703, 10, -4 }, { -53676, 10, -4 }, { -16357, 10, -4 }, { -5561, 10, -3 }, { -18389, 10, -4 }, { -37996, 10, -4 } }, y { { -32387, 10, -4 }, { 57, 10, -4 }, { -14048, 10, -4 }, { -15537, 10, -4 }, { 7455, 10, -4 }, { -1413, 10, -3 }, { -109, 10, -4 }, { -21454, 10, -4 }, { 7554, 10, -4 }, { 18342, 10, -4 }, { -20013, 10, -4 }, { 26537, 10, -4 }, { -2058, 10, -3 }, { -13294, 10, -4 }, { 1549, 10, -4 }, { 6606, 10, -4 }, { 10209, 10, -4 }, { 20327, 10, -4 }, { 23928, 10, -4 }, { 28987, 10, -4 }, { -691, 10, -4 }, { 8063, 10, -4 }, { 17514, 10, -4 }, { -18955, 10, -4 }, { -13544, 10, -4 }, { 16, 10, -4 }, { 4981, 10, -4 }, { -3176, 10, -3 }, { -22149, 10, -4 }, { 11579, 10, -4 }, { 414, 10, -4 }, { 25171, 10, -4 }, { 13784, 10, -4 }, { 202, 10, -2 }, { 31552, 10, -4 }, { 34206, 10, -4 }, { -8582, 10, -4 }, { -19031, 10, -4 }, { -31374, 10, -4 }, { -14927, 10, -4 }, { -1761, 10, -3 }, { -43, 10, -4 }, { 6414, 10, -4 }, { 24266, 10, -4 }, { 30672, 10, -4 }, { 3967, 10, -3 } }, z { { -10402, 10, -4 }, { 1406, 10, -4 }, { 3984, 10, -4 }, { 7187, 10, -4 }, { 315, 10, -4 }, { -3765, 10, -4 }, { 8163, 10, -4 }, { 413, 10, -3 }, { -5272, 10, -4 }, { 4155, 10, -4 }, { 832, 10, -4 }, { -2319, 10, -4 }, { 5216, 10, -4 }, { -5969, 10, -4 }, { -3532, 10, -4 }, { 3356, 10, -4 }, { -8164, 10, -4 }, { 5611, 10, -4 }, { -5909, 10, -4 }, { 979, 10, -4 }, { 11407, 10, -4 }, { -10329, 10, -4 }, { 4386, 10, -4 }, { -2395, 10, -4 }, { -14436, 10, -4 }, { 18887, 10, -4 }, { 6709, 10, -4 }, { 626, 10, -4 }, { 14661, 10, -4 }, { -14756, 10, -4 }, { -7377, 10, -4 }, { 7101, 10, -4 }, { 13352, 10, -4 }, { -5069, 10, -4 }, { -11352, 10, -4 }, { 4614, 10, -4 }, { 14493, 10, -4 }, { 14727, 10, -4 }, { 3435, 10, -4 }, { -15615, 10, -4 }, { -7057, 10, -4 }, { 7032, 10, -4 }, { -13585, 10, -4 }, { 10978, 10, -4 }, { -9519, 10, -4 }, { 2735, 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 "026915EF00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 50487, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 35521, 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 { "10087517 78 18192986252528733972", "10411042 1 17473545127754782570", "10498660 4 18334285445085360381", "12390115 104 18339936990565611608", "12596602 18 17168135784350751273", "12633257 1 18046053874822340627", "12788726 201 18118952831447804443", "14251764 75 18270690748944660689", "14508225 48 17479161420454348215", "14713325 29 18263650721846461939", "14739800 52 18264470932320373280", "14765038 42 18201176389657651561", "15196674 1 18409729517604046563", "17834072 32 18337954472311137453", "20101258 96 17617101746907168786", "21304253 335 18261397784451518564", "21652331 79 18334858273563808453", "21734292 116 18338234864650680089", "21864079 5 18336541608459379891", "23227448 37 18411137992373800207", "23559900 14 18129374909352374282", "2838139 119 18341328981266603428", "5104073 3 18186802465509802530", "5283173 99 18342459296458049936", "59682541 35 18261125088915514425", "633830 44 18270957925716150119", "636775 72 17834956748459689264", "7064713 232 18260552220791096476", "7288768 16 18040156201956612017", "7808743 9 18338794619480080152", "9981440 41 18260829323380310699" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 4005, 10, -1 }, { 1188, 10, -2 }, { 388, 10, -2 }, { 89, 10, -2 }, { 1035, 10, -2 }, { 27, 10, -2 }, { 6, 10, -2 }, { -1189, 10, -2 }, { 11, 10, -2 }, { -38, 10, -2 }, { 44, 10, -2 }, { -18, 10, -2 }, { 17, 10, -2 }, { -17, 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 { 795699, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2384, 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, 44, 69, 63, 36, 3, 23, 25, 9, 4, 78, 39, 58, 70, 42, 52, 26, 12, 67, 29, 35, 74, 6, 50, 54, 76, 18, 15, 55, 40, 53, 72, 60, 34, 2, 13, 28, 80, 77, 51, 38, 11, 37, 31, 61, 73, 81, 5, 43, 65, 57, 24, 68, 83, 82, 20, 79, 30, 33, 21, 32, 7, 45, 75, 62, 27, 47, 46, 8, 10, 71, 16, 19, 64, 22, 59, 17, 48, 49, 56, 66, 41, 14 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "25", "1 -0.38", "11 0.5", "13 0.3", "14 0.14", "15 -0.14", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.96", "20 -0.15", "21 0.45", "3 -0.66", "37 0.37", "4 -0.73", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "5 0.5", "6 0.5", "7 0.3", "8 0.3", "9 0.5" } }, { 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 { 82, 10, -1 } }, { 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 { "7", "1 1 acceptor", "1 12 hydrophobe", "1 2 cation", "1 2 donor", "1 4 donor", "6 15 16 17 18 19 20 rings", "6 2 3 5 6 7 8 rings" } } }, count { heavy-atom 20, 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 } } }