PC-Compounds ::= { { id { id cid 49790448 }, 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 }, element { cl, o, o, 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, h } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 4, 5, 5, 6, 6, 6, 6, 7, 7, 8, 8, 10, 10, 12, 12, 13, 13, 14, 15, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 24, 24, 25, 25, 26 }, aid2 { 23, 7, 9, 11, 11, 15, 31, 9, 14, 7, 8, 27, 28, 11, 29, 9, 10, 12, 13, 16, 17, 14, 30, 34, 18, 32, 33, 19, 35, 20, 36, 21, 22, 23, 37, 23, 38, 24, 39, 25, 40, 26, 41, 26, 42, 43 }, order { single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, double, single, double, single, single, single, single, single, single, single, double, single, double, single, double, single, single, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 7, above 2, top 6, bottom 11, below 29, parity any, type tetrahedral } }, 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 }, conformers { { x { { 38617, 10, -4 }, { -1444, 10, -4 }, { -24048, 10, -4 }, { -25767, 10, -4 }, { 14495, 10, -4 }, { 393, 10, -3 }, { -6249, 10, -4 }, { 1204, 10, -3 }, { 8755, 10, -4 }, { 22104, 10, -4 }, { -19532, 10, -4 }, { 26099, 10, -4 }, { 28393, 10, -4 }, { 2429, 10, -3 }, { -38763, 10, -4 }, { 36171, 10, -4 }, { 19894, 10, -4 }, { -37387, 10, -4 }, { 4004, 10, -3 }, { 23763, 10, -4 }, { -37344, 10, -4 }, { -36147, 10, -4 }, { 33837, 10, -4 }, { -36062, 10, -4 }, { -34864, 10, -4 }, { -34822, 10, -4 }, { 10065, 10, -4 }, { -536, 10, -4 }, { -7875, 10, -4 }, { 36362, 10, -4 }, { -21112, 10, -4 }, { -43685, 10, -4 }, { -44905, 10, -4 }, { 28998, 10, -4 }, { 41107, 10, -4 }, { 12016, 10, -4 }, { 47903, 10, -4 }, { 18837, 10, -4 }, { -38333, 10, -4 }, { -36146, 10, -4 }, { -36034, 10, -4 }, { -33891, 10, -4 }, { -33822, 10, -4 } }, y { { 46275, 10, -4 }, { -34069, 10, -4 }, { -24612, 10, -4 }, { -8961, 10, -4 }, { -36098, 10, -4 }, { -11349, 10, -4 }, { -228, 10, -2 }, { -15874, 10, -4 }, { -28815, 10, -4 }, { -952, 10, -3 }, { -19014, 10, -4 }, { 4019, 10, -4 }, { -16555, 10, -4 }, { -29631, 10, -4 }, { -3667, 10, -4 }, { 635, 10, -3 }, { 14757, 10, -4 }, { 7932, 10, -4 }, { 19415, 10, -4 }, { 27823, 10, -4 }, { 5731, 10, -4 }, { 20897, 10, -4 }, { 30152, 10, -4 }, { 16495, 10, -4 }, { 3166, 10, -3 }, { 29458, 10, -4 }, { -11182, 10, -4 }, { -1498, 10, -4 }, { -26066, 10, -4 }, { -12118, 10, -4 }, { -5039, 10, -4 }, { -558, 10, -4 }, { -11576, 10, -4 }, { -35392, 10, -4 }, { -1907, 10, -4 }, { 13116, 10, -4 }, { 21081, 10, -4 }, { 36093, 10, -4 }, { -4307, 10, -4 }, { 22739, 10, -4 }, { 14782, 10, -4 }, { 41755, 10, -4 }, { 37839, 10, -4 } }, z { { -7919, 10, -4 }, { -6592, 10, -4 }, { 1599, 10, -4 }, { -1555, 10, -3 }, { 10933, 10, -4 }, { -13643, 10, -4 }, { -1423, 10, -3 }, { -2167, 10, -4 }, { 1222, 10, -4 }, { 4796, 10, -4 }, { -8357, 10, -4 }, { 1706, 10, -4 }, { 15055, 10, -4 }, { 17691, 10, -4 }, { -121, 10, -2 }, { -7658, 10, -4 }, { 8093, 10, -4 }, { -2632, 10, -4 }, { -10635, 10, -4 }, { 5117, 10, -4 }, { 11142, 10, -4 }, { -7626, 10, -4 }, { -4246, 10, -4 }, { 19922, 10, -4 }, { 1152, 10, -4 }, { 14927, 10, -4 }, { -22714, 10, -4 }, { -12046, 10, -4 }, { -24573, 10, -4 }, { 2095, 10, -3 }, { -23684, 10, -4 }, { -21381, 10, -4 }, { -7643, 10, -4 }, { 25594, 10, -4 }, { -12731, 10, -4 }, { 15408, 10, -4 }, { -17953, 10, -4 }, { 10168, 10, -4 }, { 15178, 10, -4 }, { -18337, 10, -4 }, { 30647, 10, -4 }, { -2735, 10, -4 }, { 21762, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.09.21" }, value sval "02F7BDF000000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 724815, 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 { 30562, 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 18339357599810398635", "10291535 26 17472701802942400792", "10483366 6 17697063365497377694", "10940486 97 17916009179902590102", "12156800 1 16537143812528362601", "12293681 4 17545602718182707552", "12422481 6 17905858437515741386", "12633257 1 18048593720970344875", "12788726 201 17762050347763949088", "12978246 48 18341890745450601985", "13122387 1 18199187274470371833", "13583140 156 17970071054617397195", "13590594 115 17976257942133049490", "14251757 17 17416155873740161204", "14289585 56 17968384459547178524", "14790565 3 18408600379824671248", "14955137 171 18190174595317279402", "15003188 8 17405973077617542145", "151778 21 18340216172035470505", "15475509 8 18270686347346746726", "17093844 170 16539039941626333976", "17921350 177 17610331650013867469", "19311894 1 18129958839719584388", "20465049 17 18197521582883331356", "20739085 24 18051117113110337634", "21860390 5 18121220870194296450", "21864079 5 18342457015365828501", "22749437 52 17772456903451366441", "235170 7 12677736812522124513", "3534868 343 17985232306384698719", "38570 142 18263945331254598342", "469060 322 17681558357285244571", "474 4 18126561211735885623", "474144 1 18341048506410936449", "5048184 11 18342742905564320057", "5081480 168 16983802449753707231", "5895379 119 18060132129146846338" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 51524, 10, -2 }, { 87, 10, -1 }, { 578, 10, -2 }, { 166, 10, -2 }, { 381, 10, -2 }, { 149, 10, -2 }, { -36, 10, -2 }, { 876, 10, -2 }, { -19, 10, -2 }, { -361, 10, -2 }, { -38, 10, -2 }, { 6, 10, -1 }, { -34, 10, -2 }, { -316, 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 { 1129837, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2798, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.09.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 7, 59, 39, 49, 54, 43, 6, 20, 11, 44, 52, 26, 41, 60, 50, 53, 24, 35, 56, 37, 38, 31, 29, 51, 46, 48, 13, 47, 27, 45, 17, 33, 23, 42, 4, 28, 36, 55, 57, 30, 16, 34, 40, 8, 9, 10, 12, 5, 22, 18, 58, 2, 3, 15, 14, 32, 21, 25, 19 } } } } }, 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 -0.18", "11 0.57", "13 -0.15", "14 0.16", "15 0.44", "16 -0.15", "17 -0.15", "18 -0.14", "19 -0.15", "2 -0.36", "20 -0.15", "21 -0.15", "22 -0.15", "23 0.18", "24 -0.15", "25 -0.15", "26 -0.15", "3 -0.57", "30 0.15", "31 0.37", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.73", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "5 -0.62", "6 0.14", "7 0.34", "8 -0.14", "9 0.39" } }, { 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 { 56, 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 { "6", "1 3 acceptor", "1 4 donor", "5 2 6 7 8 9 rings", "6 12 16 17 19 20 23 rings", "6 18 21 22 24 25 26 rings", "6 5 8 9 10 13 14 rings" } } }, count { heavy-atom 26, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }