PC-Compounds ::= { { id { id cid 22571 }, 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 }, element { o, o, 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, 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, 4, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 22, 22, 23, 23, 24, 24, 25, 25, 26, 27 }, aid2 { 8, 12, 12, 21, 5, 6, 8, 28, 7, 29, 30, 10, 31, 32, 9, 33, 34, 35, 36, 11, 37, 38, 39, 40, 41, 42, 43, 44, 13, 14, 21, 15, 16, 17, 19, 18, 20, 22, 45, 23, 46, 24, 47, 25, 48, 26, 49, 27, 50, 26, 51, 27, 52, 53, 54 }, order { single, single, double, triple, single, single, 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, double, single, double, single, single, single, single, single, double, single, double, single, double, single, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 4, above 5, top 6, bottom 8, below 28, 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, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54 }, conformers { { x { { 10866, 10, -4 }, { 255, 10, -3 }, { -1924, 10, -3 }, { 34021, 10, -4 }, { 48397, 10, -4 }, { 30926, 10, -4 }, { 59213, 10, -4 }, { 24013, 10, -4 }, { 73435, 10, -4 }, { 32406, 10, -4 }, { 84222, 10, -4 }, { 1022, 10, -4 }, { -12117, 10, -4 }, { -19878, 10, -4 }, { -15159, 10, -4 }, { -32778, 10, -4 }, { -7146, 10, -4 }, { -44635, 10, -4 }, { -18746, 10, -4 }, { -33036, 10, -4 }, { -16075, 10, -4 }, { -2725, 10, -4 }, { -56747, 10, -4 }, { -14322, 10, -4 }, { -45149, 10, -4 }, { -6312, 10, -4 }, { -57005, 10, -4 }, { 32786, 10, -4 }, { 49669, 10, -4 }, { 49966, 10, -4 }, { 37296, 10, -4 }, { 20658, 10, -4 }, { 57822, 10, -4 }, { 58188, 10, -4 }, { 26665, 10, -4 }, { 24281, 10, -4 }, { 74801, 10, -4 }, { 74795, 10, -4 }, { 25963, 10, -4 }, { 42739, 10, -4 }, { 29632, 10, -4 }, { 83406, 10, -4 }, { 83398, 10, -4 }, { 94155, 10, -4 }, { -4263, 10, -4 }, { -44601, 10, -4 }, { -24971, 10, -4 }, { -23882, 10, -4 }, { 3508, 10, -4 }, { -65979, 10, -4 }, { -17111, 10, -4 }, { -45351, 10, -4 }, { -2865, 10, -4 }, { -66435, 10, -4 } }, y { { 8012, 10, -4 }, { 3423, 10, -4 }, { 35392, 10, -4 }, { 6571, 10, -4 }, { 529, 10, -3 }, { -2784, 10, -4 }, { 8309, 10, -4 }, { 4857, 10, -4 }, { 6844, 10, -4 }, { -17657, 10, -4 }, { 9575, 10, -4 }, { 6866, 10, -4 }, { 10486, 10, -4 }, { 1038, 10, -4 }, { -1307, 10, -3 }, { 457, 10, -3 }, { -17476, 10, -4 }, { 4022, 10, -4 }, { -21889, 10, -4 }, { 8433, 10, -4 }, { 24242, 10, -4 }, { -30701, 10, -4 }, { 7335, 10, -4 }, { -35113, 10, -4 }, { 11747, 10, -4 }, { -39519, 10, -4 }, { 11197, 10, -4 }, { 16807, 10, -4 }, { 12277, 10, -4 }, { -4747, 10, -4 }, { -186, 10, -4 }, { -948, 10, -4 }, { 1849, 10, -3 }, { 151, 10, -3 }, { 11718, 10, -4 }, { -536, 10, -3 }, { 13717, 10, -4 }, { -3308, 10, -4 }, { -20873, 10, -4 }, { -20228, 10, -4 }, { -2346, 10, -3 }, { 2614, 10, -4 }, { 19772, 10, -4 }, { 8409, 10, -4 }, { -1073, 10, -3 }, { 1041, 10, -4 }, { -18605, 10, -4 }, { 8919, 10, -4 }, { -34133, 10, -4 }, { 691, 10, -3 }, { -41979, 10, -4 }, { 14757, 10, -4 }, { -49814, 10, -4 }, { 13779, 10, -4 } }, z { { 5469, 10, -4 }, { 26499, 10, -4 }, { 9979, 10, -4 }, { -1704, 10, -4 }, { 3759, 10, -4 }, { -13607, 10, -4 }, { -6666, 10, -4 }, { 9841, 10, -4 }, { -1189, 10, -4 }, { -10704, 10, -4 }, { -11558, 10, -4 }, { 14874, 10, -4 }, { 8713, 10, -4 }, { 2796, 10, -4 }, { 2435, 10, -4 }, { -3673, 10, -4 }, { -8099, 10, -4 }, { 3656, 10, -4 }, { 1263, 10, -3 }, { -17074, 10, -4 }, { 9398, 10, -4 }, { -844, 10, -3 }, { -2415, 10, -4 }, { 12288, 10, -4 }, { -23145, 10, -4 }, { 1753, 10, -4 }, { -15815, 10, -4 }, { -5519, 10, -4 }, { 12131, 10, -4 }, { 7889, 10, -4 }, { -22136, 10, -4 }, { -17005, 10, -4 }, { -10499, 10, -4 }, { -15192, 10, -4 }, { 17983, 10, -4 }, { 13795, 10, -4 }, { 7244, 10, -4 }, { 2727, 10, -4 }, { -2487, 10, -4 }, { -8207, 10, -4 }, { -19566, 10, -4 }, { -19966, 10, -4 }, { -15449, 10, -4 }, { -7114, 10, -4 }, { -16123, 10, -4 }, { 14112, 10, -4 }, { 20917, 10, -4 }, { -22923, 10, -4 }, { -16645, 10, -4 }, { 3291, 10, -4 }, { 20228, 10, -4 }, { -33578, 10, -4 }, { 1488, 10, -4 }, { -20543, 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 "0000582B00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 703136, 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 { 35524, 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 { "10165383 225 18335139783274927293", "10366900 7 17775283872505990256", "10369192 42 18187080633831271501", "105312 117 18187081745837319855", "107951 10 18040996262710250898", "11135609 187 18339640040616278025", "11315181 36 17774729753147975056", "12788726 201 18200871786239516072", "12895836 83 18114174259106756037", "12895837 130 17459197433641870500", "13149001 5 18197483237816616065", "13257819 101 17241592958465759439", "13257819 37 18334004008747881823", "133893 2 17756984515643188699", "13540713 4 17983849270689622256", "13911987 19 18336255778691838485", "14931854 50 17988642952592787116", "15163728 17 17605553233104701549", "17492 54 17846204541134410071", "19958102 18 18339367366660020846", "20511986 3 18041268946885009616", "20721686 146 16733530617002521733", "21639891 77 18192440877312105699", "21756936 100 16732699484505754448", "23559900 14 18200869703686896640", "249057 3 18336547209508567484", "266924 87 18196647402810643289", "283562 15 18270684160723077177", "340366 18 18115029713671439476", "4015057 19 17346028008550569600", "4409770 3 18339083799306905587", "44802255 64 17967250901502110822", "57527295 17 17489304140362993971", "57527585 21 17682077086409017805", "58260988 521 18189351194299547411", "59755656 520 18260820514397131006" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 53893, 10, -2 }, { 1466, 10, -2 }, { 347, 10, -2 }, { 181, 10, -2 }, { 2975, 10, -2 }, { 356, 10, -2 }, { 1, 10, -2 }, { -986, 10, -2 }, { 788, 10, -2 }, { -26, 10, -1 }, { -73, 10, -2 }, { -112, 10, -2 }, { -4, 10, -1 }, { 96, 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 { 1116959, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3054, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 22, 51, 44, 13, 48, 25, 15, 16, 27, 55, 6, 80, 63, 74, 20, 41, 37, 68, 62, 9, 72, 21, 8, 66, 75, 70, 56, 53, 83, 52, 61, 39, 33, 59, 50, 67, 2, 40, 31, 76, 29, 60, 78, 19, 12, 73, 82, 24, 36, 47, 10, 18, 54, 32, 17, 26, 35, 34, 84, 3, 11, 30, 43, 14, 38, 57, 5, 23, 7, 4, 46, 42, 45, 65, 71, 79, 28, 64, 69, 77, 58, 49, 81 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "30", "1 -0.43", "12 0.71", "13 0.08", "14 -0.06", "15 0.03", "16 0.03", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.57", "20 -0.15", "21 0.49", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "3 -0.56", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "8 0.28" } }, { 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 { 1, 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 10 hydrophobe", "1 11 hydrophobe", "1 2 acceptor", "1 3 acceptor", "5 4 5 6 7 9 hydrophobe", "6 15 17 19 22 24 26 rings", "6 16 18 20 23 25 27 rings" } } }, count { heavy-atom 27, 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 1 } } }