PC-Compounds ::= { { id { id cid 447077 }, 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 }, element { cl, cl, s, o, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 11, 11, 13, 14, 14, 15, 15, 15, 16, 18, 19, 20, 20, 21, 21, 22, 22, 23, 24, 24, 25, 25, 26, 27, 27, 28, 29, 29, 29 }, aid2 { 18, 19, 26, 29, 12, 10, 12, 15, 10, 17, 17, 20, 35, 16, 17, 12, 13, 14, 11, 13, 16, 30, 18, 19, 31, 32, 33, 34, 21, 22, 24, 25, 23, 36, 23, 37, 38, 26, 39, 27, 40, 28, 28, 41, 42, 43, 44, 45 }, order { single, single, single, single, double, single, single, single, double, single, single, single, single, single, double, single, double, single, single, single, double, single, double, single, single, single, single, single, single, double, double, single, double, single, single, single, single, single, single, double, 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 }, conformers { { x { { -42055, 10, -4 }, { -39008, 10, -4 }, { 51579, 10, -4 }, { -23363, 10, -4 }, { -4306, 10, -4 }, { 1497, 10, -3 }, { 33679, 10, -4 }, { 12397, 10, -4 }, { -26861, 10, -4 }, { 1498, 10, -4 }, { -6964, 10, -4 }, { -18107, 10, -4 }, { -21374, 10, -4 }, { -41527, 10, -4 }, { 4855, 10, -4 }, { -935, 10, -4 }, { 19654, 10, -4 }, { -49218, 10, -4 }, { -47875, 10, -4 }, { 44249, 10, -4 }, { -63094, 10, -4 }, { -61751, 10, -4 }, { -69359, 10, -4 }, { 42873, 10, -4 }, { 56152, 10, -4 }, { 53353, 10, -4 }, { 66631, 10, -4 }, { 65232, 10, -4 }, { 48672, 10, -4 }, { -27487, 10, -4 }, { 1138, 10, -3 }, { 10842, 10, -4 }, { -571, 10, -4 }, { -678, 10, -3 }, { 36488, 10, -4 }, { -69179, 10, -4 }, { -66801, 10, -4 }, { -80163, 10, -4 }, { 33849, 10, -4 }, { 5737, 10, -3 }, { 75879, 10, -4 }, { 73511, 10, -4 }, { 56622, 10, -4 }, { 48597, 10, -4 }, { 39014, 10, -4 } }, y { { -10349, 10, -4 }, { 11918, 10, -4 }, { 29678, 10, -4 }, { 20656, 10, -4 }, { 8292, 10, -4 }, { -5255, 10, -4 }, { -18534, 10, -4 }, { -27175, 10, -4 }, { -623, 10, -4 }, { -3758, 10, -4 }, { -13695, 10, -4 }, { 10417, 10, -4 }, { -11919, 10, -4 }, { 879, 10, -4 }, { 18566, 10, -4 }, { -25242, 10, -4 }, { -16919, 10, -4 }, { -3318, 10, -4 }, { 6506, 10, -4 }, { -10186, 10, -4 }, { -1907, 10, -4 }, { 7915, 10, -4 }, { 371, 10, -3 }, { 3695, 10, -4 }, { -15762, 10, -4 }, { 11964, 10, -4 }, { -7496, 10, -4 }, { 6367, 10, -4 }, { 31576, 10, -4 }, { -20012, 10, -4 }, { 21759, 10, -4 }, { 14491, 10, -4 }, { 27309, 10, -4 }, { -33542, 10, -4 }, { -27978, 10, -4 }, { -5127, 10, -4 }, { 12271, 10, -4 }, { 481, 10, -3 }, { 8239, 10, -4 }, { -2655, 10, -3 }, { -11853, 10, -4 }, { 12648, 10, -4 }, { 26759, 10, -4 }, { 42226, 10, -4 }, { 2735, 10, -3 } }, z { { 25111, 10, -4 }, { -24863, 10, -4 }, { 1847, 10, -4 }, { 9981, 10, -4 }, { 5174, 10, -4 }, { 124, 10, -4 }, { -4789, 10, -4 }, { -9463, 10, -4 }, { 327, 10, -4 }, { 188, 10, -4 }, { -4478, 10, -4 }, { 5571, 10, -4 }, { -438, 10, -3 }, { 104, 10, -4 }, { 10045, 10, -4 }, { -9212, 10, -4 }, { -4714, 10, -4 }, { 1101, 10, -3 }, { -11023, 10, -4 }, { -706, 10, -4 }, { 10793, 10, -4 }, { -11237, 10, -4 }, { -329, 10, -4 }, { -1357, 10, -4 }, { 401, 10, -3 }, { 269, 10, -3 }, { 8056, 10, -4 }, { 7398, 10, -4 }, { -15878, 10, -4 }, { -8271, 10, -4 }, { 1857, 10, -4 }, { 18254, 10, -4 }, { 13739, 10, -4 }, { -13066, 10, -4 }, { -7252, 10, -4 }, { 19206, 10, -4 }, { -19822, 10, -4 }, { -497, 10, -4 }, { -5319, 10, -4 }, { 4584, 10, -4 }, { 11722, 10, -4 }, { 10594, 10, -4 }, { -21641, 10, -4 }, { -18355, 10, -4 }, { -18766, 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 "0006D26500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 962681, 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 { 40626, 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 { "10 15 18186521020771844474", "10319926 262 17022905665909568439", "10835480 77 18264765472571942501", "10906281 52 17988938768465324679", "12098696 120 18262807384714356156", "12422481 6 17895191142594866300", "12838862 33 18200576082753565272", "13583140 156 17894627016005028114", "13617811 41 18272359901931931025", "14117953 113 18413389835364285020", "14767858 380 17989193854825242061", "14790565 3 18202292389427129552", "14840074 17 17775281656033996165", "14856354 85 14764338362893633253", "15131766 46 17243029110099896204", "15183329 4 17775007924677935920", "15348495 7 17821732779469982618", "15419008 47 17749102267007863108", "15799311 1 14836129840156495486", "19319366 153 18272363157685829350", "19489759 90 16660365844625020903", "20715895 44 18411131420952518132", "21623969 137 18413114956687142331", "22149856 69 17774177733638662491", "23198884 109 15267345115168530915", "23522609 53 17346336898382652009", "23559900 14 17987502861718509184", "249057 3 18341894091984525422", "335352 9 18344146987062071238", "397830 11 17749962183478212778", "4325135 7 17775000168013958868", "4340502 62 17676206849167088394", "5104073 3 18196099832554757067", "5364581 5 17751087010044333005", "6371009 1 18271798009030600304" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 5786, 10, -1 }, { 1846, 10, -2 }, { 273, 10, -2 }, { 157, 10, -2 }, { 383, 10, -2 }, { 8, 10, -1 }, { -2, 10, -2 }, { 506, 10, -2 }, { 232, 10, -2 }, { 428, 10, -2 }, { -78, 10, -2 }, { -209, 10, -2 }, { 22, 10, -2 }, { 81, 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 { 1237927, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3243, 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, 11, 20, 17, 9, 13, 16, 7, 3, 22, 14, 6, 10, 21, 4, 23, 2, 12, 18, 19, 5, 8, 15 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "39", "1 -0.18", "10 0.43", "11 0.03", "12 0.62", "13 -0.18", "14 0.03", "15 0.3", "16 0.16", "17 0.72", "18 0.18", "19 0.18", "2 -0.18", "20 0.1", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 0.1", "27 -0.15", "28 -0.15", "29 0.23", "3 -0.33", "30 0.15", "34 0.15", "35 0.4", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.57", "40 0.15", "41 0.15", "42 0.15", "5 -0.48", "6 -0.62", "7 -0.6", "8 -0.62", "9 -0.01" } }, { 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 { 4, 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 29 hydrophobe", "1 4 acceptor", "1 7 donor", "4 6 7 8 17 cation", "6 14 18 19 21 22 23 rings", "6 20 24 25 26 27 28 rings", "6 5 9 10 11 12 13 rings", "6 6 8 10 11 16 17 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 4 } } }