PC-Compounds ::= { { id { id cid 2854742 }, 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 }, element { o, o, 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, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 14, 15, 15, 16, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 23, 23, 24, 24, 25, 25, 26, 26, 28, 29, 29, 29 }, aid2 { 14, 16, 28, 7, 8, 12, 13, 20, 40, 27, 28, 49, 9, 30, 31, 10, 32, 33, 11, 34, 35, 11, 36, 37, 38, 39, 13, 14, 16, 15, 17, 18, 17, 19, 21, 41, 22, 42, 23, 24, 22, 43, 44, 25, 45, 26, 46, 27, 47, 27, 48, 29, 50, 51, 52 }, order { double, double, double, 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, single, double, single, double, single, single, single, single, double, single, double, single, single, single, single, double, single, double, 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 }, conformers { { x { { 34316, 10, -4 }, { 13552, 10, -4 }, { -49824, 10, -4 }, { 11316, 10, -4 }, { 33, 10, -4 }, { -52307, 10, -4 }, { 7168, 10, -4 }, { 10104, 10, -4 }, { -7292, 10, -4 }, { -4305, 10, -4 }, { -922, 10, -3 }, { 16819, 10, -4 }, { 11582, 10, -4 }, { 29494, 10, -4 }, { 36175, 10, -4 }, { 18274, 10, -4 }, { 30759, 10, -4 }, { 48066, 10, -4 }, { 37214, 10, -4 }, { -13034, 10, -4 }, { 54474, 10, -4 }, { 49055, 10, -4 }, { -23755, 10, -4 }, { -1561, 10, -3 }, { -36802, 10, -4 }, { -28658, 10, -4 }, { -39254, 10, -4 }, { -56685, 10, -4 }, { -71655, 10, -4 }, { 13784, 10, -4 }, { 7892, 10, -4 }, { 13126, 10, -4 }, { 16867, 10, -4 }, { -10137, 10, -4 }, { -13977, 10, -4 }, { -10883, 10, -4 }, { -4992, 10, -4 }, { -19803, 10, -4 }, { -369, 10, -3 }, { 141, 10, -3 }, { 52495, 10, -4 }, { 33187, 10, -4 }, { 63693, 10, -4 }, { 54046, 10, -4 }, { -22, 10, -1 }, { -7598, 10, -4 }, { -44964, 10, -4 }, { -2977, 10, -3 }, { -59471, 10, -4 }, { -76569, 10, -4 }, { -74692, 10, -4 }, { -74731, 10, -4 } }, y { { 16106, 10, -4 }, { -21507, 10, -4 }, { -18374, 10, -4 }, { 22228, 10, -4 }, { 1855, 10, -4 }, { -10209, 10, -4 }, { 26879, 10, -4 }, { 32076, 10, -4 }, { 31776, 10, -4 }, { 37066, 10, -4 }, { 4229, 10, -3 }, { 9901, 10, -4 }, { 412, 10, -4 }, { 7482, 10, -4 }, { -5549, 10, -4 }, { -12839, 10, -4 }, { -15356, 10, -4 }, { -8064, 10, -4 }, { -27718, 10, -4 }, { -1167, 10, -4 }, { -20383, 10, -4 }, { -30199, 10, -4 }, { 981, 10, -4 }, { -6381, 10, -4 }, { -2028, 10, -4 }, { -9391, 10, -4 }, { -7214, 10, -4 }, { -15433, 10, -4 }, { -17241, 10, -4 }, { 3499, 10, -3 }, { 18863, 10, -4 }, { 2789, 10, -3 }, { 40469, 10, -4 }, { 3595, 10, -3 }, { 23303, 10, -4 }, { 28969, 10, -4 }, { 45019, 10, -4 }, { 45035, 10, -4 }, { 51383, 10, -4 }, { 2482, 10, -4 }, { -569, 10, -4 }, { -35539, 10, -4 }, { -22317, 10, -4 }, { -3979, 10, -3 }, { 5035, 10, -4 }, { -8199, 10, -4 }, { -273, 10, -4 }, { -13366, 10, -4 }, { -8335, 10, -4 }, { -755, 10, -3 }, { -21571, 10, -4 }, { -23961, 10, -4 } }, z { { 13998, 10, -4 }, { -17672, 10, -4 }, { 21666, 10, -4 }, { 1203, 10, -4 }, { -15991, 10, -4 }, { -311, 10, -4 }, { 14448, 10, -4 }, { -956, 10, -3 }, { 1395, 10, -3 }, { -10452, 10, -4 }, { 3035, 10, -4 }, { -791, 10, -4 }, { -8781, 10, -4 }, { 6722, 10, -4 }, { 5246, 10, -4 }, { -10382, 10, -4 }, { -3007, 10, -4 }, { 12211, 10, -4 }, { -4327, 10, -4 }, { -1208, 10, -3 }, { 10878, 10, -4 }, { 2619, 10, -4 }, { -20849, 10, -4 }, { 673, 10, -4 }, { -16939, 10, -4 }, { 4581, 10, -4 }, { -4225, 10, -4 }, { 11932, 10, -4 }, { 12206, 10, -4 }, { 17722, 10, -4 }, { 21902, 10, -4 }, { -19235, 10, -4 }, { -7515, 10, -4 }, { 23672, 10, -4 }, { 12, 10, -1 }, { -13782, 10, -4 }, { -17959, 10, -4 }, { 2334, 10, -4 }, { 5685, 10, -4 }, { -26035, 10, -4 }, { 18718, 10, -4 }, { -10708, 10, -4 }, { 16285, 10, -4 }, { 1583, 10, -4 }, { -30785, 10, -4 }, { 7792, 10, -4 }, { -23901, 10, -4 }, { 14572, 10, -4 }, { -7295, 10, -4 }, { 10966, 10, -4 }, { 21777, 10, -4 }, { 4144, 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 "002B8F5600000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 102913, 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 { 55844, 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 { "10190108 129 18341898554002158000", "10688039 33 18408602535091411572", "11545043 162 17821721741910466455", "11578080 2 15070064125101455396", "11796584 16 17386836219343615574", "12422481 6 17703238295528119657", "12633257 1 18270405013560494767", "12661589 4 16010454576334957011", "13140716 1 17554589718538376466", "13782708 43 18041279963418861435", "13965767 371 16845579690409298599", "14363568 33 18339073925572873940", "14790565 3 17762883756562773016", "14866123 147 17689430486350977738", "15420108 30 17201062949763303228", "17138139 8 12758006805068908977", "17980427 23 14836110087986964081", "20642791 268 16486674974962536280", "20739085 24 18272658973293979828", "20775438 99 12829205594462882264", "21304303 94 12540687146069468529", "21344244 78 18060147552627549403", "22182313 1 17272281350510388422", "23559900 14 17313103111919862367", "2747138 104 18411976941542948546", "3380486 145 18128226013494219141", "3383291 50 16178771737040370271", "3472631 163 14189574161094902283", "350125 39 18129362849284524232", "469060 322 17751651952604110356", "484985 159 17753891614729505923", "6009941 240 18115577137565790933", "6086070 43 18261938701639351397", "621550 5 17967810557294627253" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 56426, 10, -2 }, { 1199, 10, -2 }, { 446, 10, -2 }, { 179, 10, -2 }, { 1133, 10, -2 }, { 498, 10, -2 }, { 12, 10, -2 }, { -1505, 10, -2 }, { -635, 10, -2 }, { -11, 10, -1 }, { -74, 10, -2 }, { 125, 10, -2 }, { -6, 10, -2 }, { 149, 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 { 1231322, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3037, 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, 10, 17, 21, 19, 6, 4, 13, 9, 20, 14, 18, 7, 22, 2, 5, 3, 12, 11, 15, 16, 8 } } } } }, 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 -0.57", "12 0.11", "13 0.11", "14 0.47", "15 0.09", "16 0.47", "17 0.09", "18 -0.15", "19 -0.15", "2 -0.57", "20 0.1", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 0.12", "28 0.57", "29 0.06", "3 -0.57", "4 -0.84", "40 0.4", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.37", "5 -0.6", "6 -0.55", "7 0.37", "8 0.37" } }, { 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 { 62, 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 { "11", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 cation", "1 5 cation", "1 5 donor", "1 6 donor", "6 12 13 14 15 16 17 rings", "6 15 17 18 19 21 22 rings", "6 20 23 24 25 26 27 rings", "6 4 7 8 9 10 11 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 6 } } }