PC-Compounds ::= { { id { id cid 4530301 }, 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 }, element { s, 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, 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, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 13, 13, 14, 14, 15, 16, 16, 17, 18, 19, 19, 19, 20, 21, 21, 22, 23, 23, 23, 24, 24, 25, 25, 26, 26, 27 }, aid2 { 17, 22, 12, 20, 6, 12, 39, 14, 19, 20, 7, 8, 28, 9, 29, 30, 10, 31, 32, 11, 33, 34, 11, 35, 36, 37, 38, 13, 15, 16, 15, 17, 40, 18, 41, 18, 42, 23, 43, 44, 21, 22, 24, 25, 45, 46, 47, 26, 48, 27, 49, 27, 50, 51 }, order { single, single, double, double, 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, double, single, double, single, single, single, single, single, single, single, single, double, double, 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, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51 }, conformers { { x { { 30902, 10, -4 }, { -28014, 10, -4 }, { 32223, 10, -4 }, { -32478, 10, -4 }, { 14102, 10, -4 }, { -46072, 10, -4 }, { -55926, 10, -4 }, { -49752, 10, -4 }, { -57619, 10, -4 }, { -51454, 10, -4 }, { -61388, 10, -4 }, { -24224, 10, -4 }, { -10866, 10, -4 }, { 8378, 10, -4 }, { -4642, 10, -4 }, { -4291, 10, -4 }, { 14857, 10, -4 }, { 8477, 10, -4 }, { 4812, 10, -4 }, { 27619, 10, -4 }, { 37116, 10, -4 }, { 39919, 10, -4 }, { 3671, 10, -4 }, { 44212, 10, -4 }, { 49764, 10, -4 }, { 5394, 10, -3 }, { 56731, 10, -4 }, { -46618, 10, -4 }, { -52703, 10, -4 }, { -65709, 10, -4 }, { -59164, 10, -4 }, { -42118, 10, -4 }, { -4831, 10, -3 }, { -65357, 10, -4 }, { -54936, 10, -4 }, { -41781, 10, -4 }, { -71424, 10, -4 }, { -61848, 10, -4 }, { -2932, 10, -3 }, { -959, 10, -3 }, { -8945, 10, -4 }, { 13377, 10, -4 }, { 871, 10, -3 }, { -5154, 10, -4 }, { -452, 10, -4 }, { 13436, 10, -4 }, { -2921, 10, -4 }, { 42256, 10, -4 }, { 52076, 10, -4 }, { 59384, 10, -4 }, { 64328, 10, -4 } }, y { { 7887, 10, -4 }, { 27851, 10, -4 }, { -28227, 10, -4 }, { 5155, 10, -4 }, { -1378, 10, -3 }, { 5766, 10, -4 }, { 8424, 10, -4 }, { -699, 10, -3 }, { -367, 10, -3 }, { -1906, 10, -3 }, { -16211, 10, -4 }, { 16381, 10, -4 }, { 14158, 10, -4 }, { -686, 10, -4 }, { 1772, 10, -4 }, { 24354, 10, -4 }, { 9714, 10, -4 }, { 22131, 10, -4 }, { -25121, 10, -4 }, { -16776, 10, -4 }, { -6172, 10, -4 }, { 4911, 10, -4 }, { -30764, 10, -4 }, { -8153, 10, -4 }, { 14024, 10, -4 }, { 1007, 10, -4 }, { 12078, 10, -4 }, { 14205, 10, -4 }, { 17063, 10, -4 }, { 1099, 10, -3 }, { -5323, 10, -4 }, { -9238, 10, -4 }, { -5457, 10, -4 }, { -1541, 10, -4 }, { -27648, 10, -4 }, { -21924, 10, -4 }, { -14966, 10, -4 }, { -248, 10, -2 }, { -3776, 10, -4 }, { -5584, 10, -4 }, { 34054, 10, -4 }, { 30212, 10, -4 }, { -33031, 10, -4 }, { -23035, 10, -4 }, { -2333, 10, -3 }, { -3385, 10, -3 }, { -395, 10, -2 }, { -1681, 10, -3 }, { 22769, 10, -4 }, { -532, 10, -4 }, { 19206, 10, -4 } }, z { { -19286, 10, -4 }, { 6731, 10, -4 }, { -195, 10, -4 }, { 5107, 10, -4 }, { -2933, 10, -4 }, { 10001, 10, -4 }, { -143, 10, -3 }, { 17653, 10, -4 }, { -10624, 10, -4 }, { 8427, 10, -4 }, { -2796, 10, -4 }, { 3772, 10, -4 }, { -1535, 10, -4 }, { -4661, 10, -4 }, { 16, 10, -3 }, { -8264, 10, -4 }, { -11618, 10, -4 }, { -13339, 10, -4 }, { -3418, 10, -4 }, { -319, 10, -4 }, { 3704, 10, -4 }, { -4315, 10, -4 }, { -17429, 10, -4 }, { 15635, 10, -4 }, { -285, 10, -4 }, { 19612, 10, -4 }, { 11645, 10, -4 }, { 16988, 10, -4 }, { -7364, 10, -4 }, { 2835, 10, -4 }, { 23046, 10, -4 }, { 25199, 10, -4 }, { -16142, 10, -4 }, { -18087, 10, -4 }, { 14282, 10, -4 }, { 4136, 10, -4 }, { 1455, 10, -4 }, { -9585, 10, -4 }, { 1483, 10, -4 }, { 6405, 10, -4 }, { -9782, 10, -4 }, { -18736, 10, -4 }, { 3118, 10, -4 }, { 44, 10, -3 }, { -24332, 10, -4 }, { -21303, 10, -4 }, { -17505, 10, -4 }, { 21918, 10, -4 }, { -6325, 10, -4 }, { 28883, 10, -4 }, { 14717, 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 "0045207D00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 871289, 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 { 3554, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10074138 170 18125135363998162986", "10447042 23 17894911845213903932", "11488393 25 17273157694741419406", "11719270 70 18409446999019160247", "11796584 16 15213019366442077912", "12422481 6 18409725136547844982", "12553582 1 18267889262510446925", "12596602 18 17060344015687741083", "12730499 353 15985109626238511612", "128238 76 18339640143710953586", "12839892 36 18409729543062750467", "13083527 12 17894914027131396932", "13140716 1 18050005798827223998", "13782708 43 18059303041677291422", "14251751 18 16515404084024667539", "1454969 45 18260554450432874436", "14787075 74 17846495958644042361", "14840074 17 18413106186342467767", "14863182 85 18338815441360459190", "15119646 104 18408046208800129793", "15183329 4 8070032176837646353", "15788980 27 15791737408028147417", "15927050 60 17621882414953879820", "17349148 13 18114191834345189137", "17857418 61 18260268568566438633", "18222031 100 17967820409991613364", "19377110 9 18272928332094049912", "1979834 28 18341344309424659987", "20028762 73 18201442531616673487", "20511986 3 18338505366649951143", "20832881 197 9151174259817149828", "21315764 371 17775011184573671459", "22079108 93 17774713238655791544", "221357 26 8862935061887034179", "22149856 69 18270982184498585531", "23559900 14 17978235958707753654", "23572383 38 18260267421878801035", "339767 52 18334852831840238043", "3459 83 11675147142892171905", "392239 28 17988924491645867361", "4340502 62 18060698399199547728", "439807 62 17459759310312774011", "474113 269 16806702037530732162", "5104073 3 18267871579444515209", "5283173 99 17458616753984615725", "6004065 56 18340761650541498605", "6442390 28 18131633378917739990", "6913067 236 18335696135393918421", "8988823 20 15936410057221134548" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 5378, 10, -1 }, { 145, 10, -1 }, { 295, 10, -2 }, { 161, 10, -2 }, { 1149, 10, -2 }, { 96, 10, -2 }, { 6, 10, -2 }, { 149, 10, -2 }, { 571, 10, -2 }, { 21, 10, -2 }, { -84, 10, -2 }, { -96, 10, -2 }, { 14, 10, -2 }, { -26, 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 { 1147212, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2984, 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, 10, 13, 23, 19, 24, 20, 8, 3, 2, 16, 26, 5, 25, 6, 22, 4, 14, 29, 17, 11, 9, 27, 21, 12, 7, 15, 28 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "29", "1 -0.2", "12 0.54", "13 0.09", "14 0.12", "15 -0.15", "16 -0.15", "17 0.1", "18 -0.15", "19 0.3", "2 -0.57", "20 0.54", "21 0.09", "22 0.1", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "3 -0.57", "39 0.37", "4 -0.73", "40 0.15", "41 0.15", "42 0.15", "48 0.15", "49 0.15", "5 -0.48", "50 0.15", "51 0.15", "6 0.3" } }, { 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 { "7", "1 2 acceptor", "1 3 acceptor", "1 4 donor", "6 13 14 15 16 17 18 rings", "6 21 22 24 25 26 27 rings", "6 6 7 8 9 10 11 rings", "7 1 5 14 17 20 21 22 rings" } } }, count { heavy-atom 27, 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 2 } } }