PC-Compounds ::= { { id { id cid 1222050 }, 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 }, element { s, o, o, o, o, o, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 12, 13, 13, 13, 16, 17, 18, 18, 18, 19, 19, 20, 20, 20, 21, 21, 22 }, aid2 { 11, 12, 14, 18, 17, 22, 14, 15, 16, 11, 16, 26, 15, 33, 34, 10, 12, 13, 11, 14, 15, 23, 24, 25, 17, 19, 20, 27, 28, 21, 29, 30, 31, 32, 22, 35, 36 }, order { single, single, single, single, single, single, double, double, double, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, 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 }, conformers { { x { { 13876, 10, -4 }, { -4028, 10, -4 }, { -3502, 10, -3 }, { 13883, 10, -4 }, { 52324, 10, -4 }, { -11433, 10, -4 }, { -8604, 10, -4 }, { 39899, 10, -4 }, { 2708, 10, -3 }, { 13308, 10, -4 }, { 504, 10, -3 }, { 28813, 10, -4 }, { 38251, 10, -4 }, { 8225, 10, -4 }, { 40915, 10, -4 }, { -16255, 10, -4 }, { -30844, 10, -4 }, { -10103, 10, -4 }, { -40755, 10, -4 }, { -23409, 10, -4 }, { -52593, 10, -4 }, { -4857, 10, -3 }, { 35168, 10, -4 }, { 4617, 10, -3 }, { 42557, 10, -4 }, { -1369, 10, -3 }, { -3526, 10, -4 }, { -1165, 10, -3 }, { -39952, 10, -4 }, { -28325, 10, -4 }, { -30029, 10, -4 }, { -22039, 10, -4 }, { 3094, 10, -3 }, { 48205, 10, -4 }, { -62783, 10, -4 }, { -53829, 10, -4 } }, y { { 16692, 10, -4 }, { -23738, 10, -4 }, { 556, 10, -4 }, { -31642, 10, -4 }, { 10698, 10, -4 }, { 26272, 10, -4 }, { 3188, 10, -4 }, { 29754, 10, -4 }, { -5265, 10, -4 }, { -8874, 10, -4 }, { 2105, 10, -4 }, { 8336, 10, -4 }, { -15016, 10, -4 }, { -22298, 10, -4 }, { 15863, 10, -4 }, { 15029, 10, -4 }, { 13136, 10, -4 }, { -36689, 10, -4 }, { 22172, 10, -4 }, { -36292, 10, -4 }, { 14548, 10, -4 }, { 1463, 10, -4 }, { -25201, 10, -4 }, { -12601, 10, -4 }, { -15105, 10, -4 }, { -5564, 10, -4 }, { -44051, 10, -4 }, { -39412, 10, -4 }, { 3287, 10, -3 }, { -46054, 10, -4 }, { -28849, 10, -4 }, { -33351, 10, -4 }, { 34519, 10, -4 }, { 35531, 10, -4 }, { 18139, 10, -4 }, { -7881, 10, -4 } }, z { { -961, 10, -4 }, { -323, 10, -3 }, { 2196, 10, -4 }, { 8714, 10, -4 }, { -1184, 10, -4 }, { -149, 10, -3 }, { 68, 10, -3 }, { -2613, 10, -4 }, { 939, 10, -4 }, { 1495, 10, -4 }, { 571, 10, -4 }, { -391, 10, -4 }, { 1702, 10, -4 }, { 286, 10, -3 }, { -1298, 10, -4 }, { -338, 10, -4 }, { 55, 10, -3 }, { -2527, 10, -4 }, { -39, 10, -4 }, { -9736, 10, -4 }, { 1386, 10, -4 }, { 2715, 10, -4 }, { -781, 10, -4 }, { -5458, 10, -4 }, { 11767, 10, -4 }, { 1682, 10, -4 }, { -7276, 10, -4 }, { 797, 10, -3 }, { -1314, 10, -4 }, { -942, 10, -3 }, { -5188, 10, -4 }, { -20194, 10, -4 }, { -2861, 10, -4 }, { -3371, 10, -4 }, { 1437, 10, -4 }, { 4035, 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 "0012A5A200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 449764, 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 { 40598, 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 { "10090160 65 18334010592679629797", "10411042 1 17544756729336509778", "10493431 412 18410574019543149877", "10616163 171 18338518522177015835", "10967382 1 18410011009438795112", "1100329 8 18410568458082910106", "11578080 2 17201629189624659722", "12107183 9 17331684549007456985", "12553582 1 16970554309639162967", "12788726 201 17904757035801511802", "13140716 1 18335414690735199626", "13583140 156 16806422761387242104", "138480 1 17618786851756085567", "14787075 74 18272930570167935725", "14790565 3 18411424998741516801", "14931854 50 18124850578113136815", "14955137 171 17973998463013304722", "15196674 1 18409450263188854937", "17138139 8 17771308085936955087", "18681886 176 18267578014467240322", "19591789 44 18410856529580319255", "20028762 73 18200585900247295143", "20645477 70 18191583039515430421", "21197605 99 18337122250027230931", "21236236 1 18197217164386517046", "2255824 54 18123754153711750891", "22620623 9 17914908762062263062", "23227448 37 18341051933868457708", "23558518 356 17901104440983601456", "23559900 14 17977095761160731137", "239999 70 18199191697969779606", "25147074 1 18115296904393505498", "266924 87 17330272187097153821", "3060560 45 18266742372544878830", "3178227 256 18264502684649666986", "335352 9 18410013230970868820", "33824 294 18335985263912400449", "338550 245 18261961850695425534", "350125 39 18336828563962176748", "474229 33 18408887356069036081", "5104073 3 18335143038269775593", "5171179 24 17411335825154260360", "5486654 2 18412549824843063109", "59755656 520 18408884057792434108", "633830 44 18201441311830007005", "6438718 38 17917145134432821647", "7364860 26 18193839232347397545", "8272917 22 18125444107858651317", "9709674 26 18120660120023753451", "9999458 23 18261395495033677774" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 41729, 10, -2 }, { 956, 10, -2 }, { 435, 10, -2 }, { 69, 10, -2 }, { 316, 10, -2 }, { 407, 10, -2 }, { -2, 10, -2 }, { -671, 10, -2 }, { 18, 10, -2 }, { 48, 10, -2 }, { -58, 10, -2 }, { 6, 10, -2 }, { 26, 10, -2 }, { -93, 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 { 881932, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2357, 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, 18, 12, 30, 14, 52, 22, 54, 24, 59, 37, 55, 23, 44, 10, 58, 26, 39, 16, 42, 35, 15, 53, 11, 56, 45, 29, 60, 61, 34, 38, 49, 40, 17, 62, 47, 27, 43, 3, 51, 32, 31, 6, 63, 46, 19, 21, 33, 36, 4, 41, 50, 20, 13, 25, 9, 48, 7, 57, 5, 8, 28, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "27", "1 -0.08", "10 -0.09", "11 0.1", "12 -0.05", "13 0.18", "14 0.81", "15 0.71", "16 0.71", "17 0.05", "18 0.28", "19 -0.15", "2 -0.43", "21 -0.15", "22 -0.01", "26 0.37", "29 0.15", "3 -0.28", "33 0.37", "34 0.37", "35 0.15", "36 0.15", "4 -0.57", "5 -0.57", "6 -0.57", "7 -0.49", "8 -0.8", "9 -0.18" } }, { 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 { 7, 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 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 donor", "1 8 donor", "5 1 9 10 11 12 rings", "5 3 17 19 21 22 rings" } } }, count { heavy-atom 22, 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 11 } } }