PC-Compounds ::= { { id { id cid 17353741 }, 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 { s, s, o, o, o, 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, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 5, 5, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 14, 16, 16, 20, 20, 20, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 27, 28, 28, 28, 29, 29, 30, 30, 30 }, aid2 { 15, 17, 19, 18, 20, 18, 25, 28, 21, 29, 30, 17, 19, 39, 19, 21, 40, 11, 12, 31, 32, 13, 33, 34, 14, 35, 36, 15, 16, 15, 37, 38, 17, 18, 41, 42, 43, 22, 23, 24, 26, 44, 27, 45, 26, 27, 46, 47, 29, 48, 49, 50, 51, 52, 53, 54 }, order { single, single, double, single, single, double, single, single, double, 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, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, 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, 53, 54 }, conformers { { x { { 40161, 10, -4 }, { 13326, 10, -4 }, { 24611, 10, -4 }, { 42733, 10, -4 }, { -66629, 10, -4 }, { -4518, 10, -4 }, { -94609, 10, -4 }, { 18418, 10, -4 }, { -41, 10, -2 }, { 79436, 10, -4 }, { 66644, 10, -4 }, { 79968, 10, -4 }, { 54514, 10, -4 }, { 68174, 10, -4 }, { 55399, 10, -4 }, { 40922, 10, -4 }, { 32098, 10, -4 }, { 36515, 10, -4 }, { 9587, 10, -4 }, { 19649, 10, -4 }, { -10293, 10, -4 }, { -25136, 10, -4 }, { -32386, 10, -4 }, { -3183, 10, -3 }, { -53023, 10, -4 }, { -4633, 10, -3 }, { -45774, 10, -4 }, { -73468, 10, -4 }, { -86848, 10, -4 }, { -107211, 10, -4 }, { 79874, 10, -4 }, { 88203, 10, -4 }, { 65616, 10, -4 }, { 67571, 10, -4 }, { 79808, 10, -4 }, { 89394, 10, -4 }, { 6757, 10, -3 }, { 69943, 10, -4 }, { 14108, 10, -4 }, { -10112, 10, -4 }, { 26756, 10, -4 }, { 17779, 10, -4 }, { 10212, 10, -4 }, { -27344, 10, -4 }, { -26609, 10, -4 }, { -51584, 10, -4 }, { -5094, 10, -3 }, { -75026, 10, -4 }, { -67861, 10, -4 }, { -8529, 10, -3 }, { -92139, 10, -4 }, { -105889, 10, -4 }, { -11298, 10, -3 }, { -112742, 10, -4 } }, y { { 19854, 10, -4 }, { 28226, 10, -4 }, { -21006, 10, -4 }, { -29103, 10, -4 }, { 2154, 10, -4 }, { -8416, 10, -4 }, { 916, 10, -4 }, { 5193, 10, -4 }, { 11592, 10, -4 }, { -2276, 10, -4 }, { -1026, 10, -3 }, { 10767, 10, -4 }, { -1482, 10, -4 }, { 20039, 10, -4 }, { 1227, 10, -3 }, { -5775, 10, -4 }, { 4801, 10, -4 }, { -19464, 10, -4 }, { 14531, 10, -4 }, { -34367, 10, -4 }, { 809, 10, -4 }, { 1165, 10, -4 }, { -10722, 10, -4 }, { 13384, 10, -4 }, { 1829, 10, -4 }, { -10391, 10, -4 }, { 13716, 10, -4 }, { -9069, 10, -4 }, { -4495, 10, -4 }, { 558, 10, -3 }, { 127, 10, -4 }, { -845, 10, -3 }, { -18212, 10, -4 }, { -15046, 10, -4 }, { 834, 10, -3 }, { 16006, 10, -4 }, { 28004, 10, -4 }, { 24777, 10, -4 }, { -3723, 10, -4 }, { 18306, 10, -4 }, { -40453, 10, -4 }, { -38744, 10, -4 }, { -33923, 10, -4 }, { -20335, 10, -4 }, { 22901, 10, -4 }, { -19849, 10, -4 }, { 23265, 10, -4 }, { -1644, 10, -3 }, { -13597, 10, -4 }, { 3274, 10, -4 }, { -12962, 10, -4 }, { 13584, 10, -4 }, { -2631, 10, -4 }, { 9571, 10, -4 } }, z { { 1943, 10, -4 }, { -14447, 10, -4 }, { -765, 10, -3 }, { 3823, 10, -4 }, { 3419, 10, -4 }, { 8413, 10, -4 }, { 3008, 10, -4 }, { 3, 10, -2 }, { -3781, 10, -4 }, { -2203, 10, -4 }, { 762, 10, -4 }, { 5888, 10, -4 }, { 842, 10, -4 }, { 2546, 10, -4 }, { 189, 10, -3 }, { 157, 10, -4 }, { 649, 10, -4 }, { -88, 10, -3 }, { -5463, 10, -4 }, { -9052, 10, -4 }, { 2742, 10, -4 }, { 2909, 10, -4 }, { 3749, 10, -4 }, { 2236, 10, -4 }, { 3238, 10, -4 }, { 3913, 10, -4 }, { 24, 10, -2 }, { -2133, 10, -4 }, { -7613, 10, -4 }, { -1604, 10, -4 }, { -12904, 10, -4 }, { 56, 10, -4 }, { -6706, 10, -4 }, { 10591, 10, -4 }, { 16592, 10, -4 }, { 394, 10, -3 }, { 10049, 10, -4 }, { -7189, 10, -4 }, { 2593, 10, -4 }, { -8462, 10, -4 }, { -14718, 10, -4 }, { 798, 10, -4 }, { -14552, 10, -4 }, { 4299, 10, -4 }, { 1953, 10, -4 }, { 4847, 10, -4 }, { 1957, 10, -4 }, { 5826, 10, -4 }, { -10405, 10, -4 }, { -1519, 10, -3 }, { -12124, 10, -4 }, { -8949, 10, -4 }, { -5969, 10, -4 }, { 694, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "0108CC0D00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 945056, 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 { 50844, 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 18343017831554317312", "10299344 5 17989205949890906139", "10411042 1 17979920411762002006", "10580692 12 18411419489447982193", "11135609 127 18263925612775828052", "11719270 70 18342174462885544026", "12144603 126 17917712397276595447", "12516196 113 18411982464448787200", "12838862 33 18339628019245084826", "13402501 40 18334859416288872896", "13533116 47 18272651238453349811", "14117953 113 18408892845469725126", "14118638 360 18343024354897327569", "14170010 4 18334859437067714813", "14251764 18 18341898497613272553", "14251764 46 18341894099503360377", "15183329 4 18334576836782984969", "15510794 2 18041001765670567811", "15840311 113 18272933864772180052", "15849732 13 18410011056709984908", "16087824 20 18409730682110220924", "16120349 18 18412260674749296920", "19841028 212 18113896018430973715", "20771845 140 16486969554459883118", "22224240 67 18272367599108507850", "232437 2 18411419509651369627", "23559900 14 18338232794550186489", "249057 3 17894912966743583017", "335352 9 18259706721944625052", "3633792 109 18409167697707273697", "4073 2 18187089502690830802", "4325135 7 18272088301342833631", "45266715 3 17676488315564271674", "59520757 100 17095815424699561922", "59521120 56 16558456599908577527", "6081469 158 17894628133002343830", "67123 10 18413388748800439777", "9663363 56 17385437739659072780", "99344 41 18412263943984053463" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 58578, 10, -2 }, { 2882, 10, -2 }, { 265, 10, -2 }, { 84, 10, -2 }, { 5441, 10, -2 }, { 118, 10, -2 }, { -16, 10, -2 }, { -202, 10, -2 }, { 124, 10, -2 }, { -405, 10, -2 }, { -75, 10, -2 }, { -6, 10, -2 }, { -11, 10, -2 }, { 28, 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 { 1211965, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3368, 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, 4, 5, 32, 19, 41, 24, 33, 28, 20, 40, 30, 26, 21, 27, 22, 2, 36, 39, 15, 29, 34, 11, 10, 13, 7, 6, 12, 9, 37, 38, 23, 18, 3, 43, 42, 17, 25, 35, 31, 16, 8, 14 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "34", "1 -0.08", "11 0.18", "13 -0.18", "14 0.18", "15 -0.14", "16 -0.09", "17 0.1", "18 0.81", "19 0.5", "2 -0.38", "20 0.28", "21 0.54", "22 0.09", "23 -0.15", "24 -0.15", "25 0.08", "26 -0.15", "27 -0.15", "28 0.28", "29 0.28", "3 -0.43", "30 0.28", "39 0.37", "4 -0.57", "40 0.37", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "5 -0.36", "6 -0.57", "7 -0.56", "8 -0.49", "9 -0.49" } }, { 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 { 118, 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 { "10", "1 2 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 8 donor", "1 9 donor", "5 1 13 15 16 17 rings", "6 10 11 12 13 14 15 rings", "6 22 23 24 25 26 27 rings" } } }, count { heavy-atom 30, 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 } } }