PC-Compounds ::= { { id { id cid 24881953 }, 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, 58 }, element { s, f, 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, 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, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 10, 10, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 16, 17, 17, 18, 18, 19, 19, 19, 20, 20, 21, 21, 22, 23, 24, 24, 24, 25, 25, 25, 26, 26, 27, 27, 29, 29, 29 }, aid2 { 12, 13, 28, 5, 7, 8, 9, 10, 15, 6, 30, 31, 9, 11, 12, 32, 33, 13, 34, 35, 16, 11, 14, 36, 37, 38, 39, 40, 17, 18, 20, 21, 41, 42, 43, 22, 44, 23, 45, 22, 23, 24, 26, 46, 27, 47, 48, 49, 25, 50, 51, 29, 52, 53, 28, 54, 28, 55, 56, 57, 58 }, order { single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, 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, 58 }, conformers { { x { { -69915, 10, -4 }, { 31675, 10, -4 }, { -45766, 10, -4 }, { -3792, 10, -4 }, { -36833, 10, -4 }, { -22533, 10, -4 }, { -59646, 10, -4 }, { -4435, 10, -3 }, { -17036, 10, -4 }, { -753, 10, -4 }, { -1223, 10, -3 }, { -69247, 10, -4 }, { -52089, 10, -4 }, { 12428, 10, -4 }, { 5187, 10, -4 }, { -23388, 10, -4 }, { 19155, 10, -4 }, { 18401, 10, -4 }, { 37827, 10, -4 }, { 16519, 10, -4 }, { 2804, 10, -4 }, { 31854, 10, -4 }, { 31101, 10, -4 }, { 51406, 10, -4 }, { 62557, 10, -4 }, { 25468, 10, -4 }, { 11754, 10, -4 }, { 23086, 10, -4 }, { 76355, 10, -4 }, { -39674, 10, -4 }, { -37588, 10, -4 }, { -63091, 10, -4 }, { -60137, 10, -4 }, { -33854, 10, -4 }, { -47377, 10, -4 }, { -13129, 10, -4 }, { -66302, 10, -4 }, { -79337, 10, -4 }, { -50406, 10, -4 }, { -48639, 10, -4 }, { -25873, 10, -4 }, { -16987, 10, -4 }, { -32723, 10, -4 }, { 14673, 10, -4 }, { 13289, 10, -4 }, { 18488, 10, -4 }, { -5849, 10, -4 }, { 37004, 10, -4 }, { 35641, 10, -4 }, { 52214, 10, -4 }, { 5278, 10, -3 }, { 62008, 10, -4 }, { 61186, 10, -4 }, { 34272, 10, -4 }, { 9926, 10, -4 }, { 77368, 10, -4 }, { 7821, 10, -3 }, { 84084, 10, -4 } }, y { { -14535, 10, -4 }, { 47904, 10, -4 }, { -5324, 10, -4 }, { 7241, 10, -4 }, { -6288, 10, -4 }, { -3366, 10, -4 }, { -3468, 10, -4 }, { -17269, 10, -4 }, { 9034, 10, -4 }, { -6117, 10, -4 }, { -12951, 10, -4 }, { -669, 10, -4 }, { -16135, 10, -4 }, { -11461, 10, -4 }, { 17536, 10, -4 }, { 22402, 10, -4 }, { -18749, 10, -4 }, { -9317, 10, -4 }, { -21748, 10, -4 }, { 19478, 10, -4 }, { 25851, 10, -4 }, { -23893, 10, -4 }, { -14461, 10, -4 }, { -27247, 10, -4 }, { -17404, 10, -4 }, { 29734, 10, -4 }, { 36108, 10, -4 }, { 38049, 10, -4 }, { -22936, 10, -4 }, { 1022, 10, -4 }, { -16114, 10, -4 }, { -12105, 10, -4 }, { 5238, 10, -4 }, { -18683, 10, -4 }, { -26341, 10, -4 }, { -23675, 10, -4 }, { 8388, 10, -4 }, { 1002, 10, -4 }, { -25084, 10, -4 }, { -7529, 10, -4 }, { 25815, 10, -4 }, { 29866, 10, -4 }, { 22195, 10, -4 }, { -20487, 10, -4 }, { -3799, 10, -4 }, { 13236, 10, -4 }, { 24396, 10, -4 }, { -2953, 10, -3 }, { -12732, 10, -4 }, { -29846, 10, -4 }, { -36685, 10, -4 }, { -15077, 10, -4 }, { -7933, 10, -4 }, { 31272, 10, -4 }, { 42557, 10, -4 }, { -24995, 10, -4 }, { -32227, 10, -4 }, { -15719, 10, -4 } }, z { { 16131, 10, -4 }, { 7047, 10, -4 }, { -2569, 10, -4 }, { -5014, 10, -4 }, { -14138, 10, -4 }, { -10442, 10, -4 }, { -7065, 10, -4 }, { 5897, 10, -4 }, { -8044, 10, -4 }, { -5434, 10, -4 }, { -8793, 10, -4 }, { 4474, 10, -4 }, { 1901, 10, -3 }, { -2721, 10, -4 }, { -1959, 10, -4 }, { -8415, 10, -4 }, { -12529, 10, -4 }, { 97, 10, -2 }, { 2505, 10, -4 }, { -9858, 10, -4 }, { 8983, 10, -4 }, { -9917, 10, -4 }, { 12313, 10, -4 }, { 53, 10, -2 }, { 1502, 10, -4 }, { -6815, 10, -4 }, { 12027, 10, -4 }, { 4129, 10, -4 }, { 4694, 10, -4 }, { -21829, 10, -4 }, { -18989, 10, -4 }, { -12915, 10, -4 }, { -13735, 10, -4 }, { 8715, 10, -4 }, { 487, 10, -4 }, { -9926, 10, -4 }, { 989, 10, -3 }, { 569, 10, -4 }, { 25088, 10, -4 }, { 24849, 10, -4 }, { 1683, 10, -4 }, { -13227, 10, -4 }, { -14131, 10, -4 }, { -22284, 10, -4 }, { 17551, 10, -4 }, { -18538, 10, -4 }, { 15399, 10, -4 }, { -17652, 10, -4 }, { 22034, 10, -4 }, { 15936, 10, -4 }, { -136, 10, -4 }, { -9203, 10, -4 }, { 6866, 10, -4 }, { -12983, 10, -4 }, { 20572, 10, -4 }, { 15397, 10, -4 }, { -788, 10, -4 }, { 1872, 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 "017BAB2100000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 785946, 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 { 35523, 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 { "10006869 2 18202007646982879417", "10074138 170 17617920449098219800", "10369192 42 17535190269547271845", "1100329 8 18195808466532405837", "12422481 6 18119223276636665008", "12644460 14 18341899653328389405", "13140716 1 17907571785341933564", "13383668 262 16299230284430864264", "13540713 4 18114727309925769973", "13540713 5 17843671399704557703", "13673619 4 18040158401022513503", "13899415 154 18411706487140504766", "14028597 1 17774452710060978632", "14114211 68 17971774399971693204", "14347424 109 18411146853313169387", "14739800 52 17131263709743602921", "14790565 3 17617098452978528029", "14955137 171 18342173371562475994", "15238133 3 16916798383546715739", "15475509 35 17530960289812611147", "15475509 84 18271537407727103273", "15927050 60 17909265029470440094", "16992787 43 18339366370444431260", "17686467 74 18263351514157827810", "17913733 40 18124033687669381153", "17980427 26 17627490959221434380", "1813 80 18130796602997262798", "19611394 137 18334581243979268970", "20028762 73 16971115653117132143", "21033648 29 17416098622095078571", "21049683 271 18260553333699082220", "21267235 1 18336828598443481510", "21304253 13 18272646814188758800", "21421861 104 18271812358036262141", "21796203 349 18269012975593751130", "21927370 108 18340210666303693282", "2260408 40 17203056187760490510", "22849341 161 18272654536629705667", "23559900 14 17821728360344293335", "249999 5 18265897032807896104", "3178227 256 18408612444066676091", "3411729 13 18266744764931274757", "350125 39 18410572873277778493", "3552219 110 18261969453225486868", "42626532 9 17386871511669921745", "437795 51 18189627196912506662", "469060 322 18198350554774593730", "5385378 56 18267865171543654760", "5912855 24 17977666403437886602", "6371380 46 18114458960706205591", "8863177 126 18041008388231024443", "9841814 1 18410857655015030583", "9962374 69 18341040905020663375" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 58342, 10, -2 }, { 155, 10, -1 }, { 469, 10, -2 }, { 143, 10, -2 }, { 891, 10, -2 }, { 642, 10, -2 }, { -21, 10, -2 }, { -1552, 10, -2 }, { -547, 10, -2 }, { -717, 10, -2 }, { -13, 10, -1 }, { 118, 10, -2 }, { -23, 10, -2 }, { 121, 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 { 1239638, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3323, 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, 58, 29, 44, 57, 30, 36, 40, 38, 31, 50, 33, 23, 54, 56, 47, 53, 43, 28, 35, 48, 41, 10, 25, 39, 17, 55, 26, 32, 2, 24, 6, 42, 15, 9, 34, 51, 49, 21, 46, 20, 37, 8, 3, 27, 45, 12, 14, 22, 7, 11, 18, 16, 52, 5, 19, 13, 4 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "36", "1 -0.46", "10 -0.2", "11 -0.15", "12 0.23", "13 0.23", "14 0.05", "15 -0.02", "16 0.18", "17 -0.15", "18 -0.15", "19 -0.14", "2 -0.19", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 0.14", "26 -0.15", "27 -0.15", "28 0.19", "3 -0.81", "36 0.15", "4 0.33", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 0.45", "54 0.15", "55 0.15", "6 -0.18", "7 0.27", "8 0.27", "9 -0.33" } }, { 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 { 72, 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 29 hydrophobe", "1 3 cation", "1 4 cation", "5 4 6 9 10 11 rings", "6 1 3 7 8 12 13 rings", "6 14 17 18 19 22 23 rings", "6 15 20 21 26 27 28 rings" } } }, count { heavy-atom 29, 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 1 } } }