PC-Compounds ::= { { id { id cid 60517165 }, 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, 55, 56, 57, 58, 59 }, element { o, o, o, n, n, 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, h, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 15, 15, 15, 16, 17, 17, 17, 18, 18, 20, 20, 21, 21, 22, 23, 23, 24, 24, 25, 25, 26, 27, 28, 29, 29, 29, 30, 30, 30 }, aid2 { 19, 26, 29, 27, 30, 10, 11, 15, 14, 16, 42, 19, 23, 50, 8, 9, 12, 31, 10, 32, 33, 11, 34, 35, 36, 37, 38, 39, 13, 14, 16, 18, 17, 19, 40, 41, 20, 43, 44, 45, 21, 46, 22, 47, 22, 48, 49, 24, 25, 27, 51, 26, 52, 28, 28, 53, 54, 55, 56, 57, 58, 59 }, order { 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, single, single, single, single, double, single, double, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, double, single, single, single, double, single, single, double, 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, 55, 56, 57, 58, 59 }, conformers { { x { { -15963, 10, -4 }, { -55781, 10, -4 }, { -76439, 10, -4 }, { 5413, 10, -4 }, { 67215, 10, -4 }, { -30349, 10, -4 }, { 32642, 10, -4 }, { 29694, 10, -4 }, { 21336, 10, -4 }, { 15731, 10, -4 }, { 7671, 10, -4 }, { 4628, 10, -3 }, { 50577, 10, -4 }, { 56725, 10, -4 }, { -7901, 10, -4 }, { 63743, 10, -4 }, { 57854, 10, -4 }, { 44512, 10, -4 }, { -18315, 10, -4 }, { 71174, 10, -4 }, { 51825, 10, -4 }, { 64949, 10, -4 }, { -42432, 10, -4 }, { -53613, 10, -4 }, { -43159, 10, -4 }, { -55068, 10, -4 }, { -65521, 10, -4 }, { -66249, 10, -4 }, { -68265, 10, -4 }, { -88285, 10, -4 }, { 32572, 10, -4 }, { 37176, 10, -4 }, { 30401, 10, -4 }, { 21283, 10, -4 }, { 22876, 10, -4 }, { 15383, 10, -4 }, { 13973, 10, -4 }, { 35, 10, -4 }, { 7006, 10, -4 }, { -8868, 10, -4 }, { -9924, 10, -4 }, { 76222, 10, -4 }, { 56258, 10, -4 }, { 67714, 10, -4 }, { 50361, 10, -4 }, { 34312, 10, -4 }, { 81392, 10, -4 }, { 472, 10, -2 }, { 70445, 10, -4 }, { -30738, 10, -4 }, { -53123, 10, -4 }, { -34904, 10, -4 }, { -75468, 10, -4 }, { -76205, 10, -4 }, { -70927, 10, -4 }, { -67007, 10, -4 }, { -86846, 10, -4 }, { -92118, 10, -4 }, { -95937, 10, -4 } }, y { { 6171, 10, -4 }, { 28333, 10, -4 }, { -14264, 10, -4 }, { -11285, 10, -4 }, { -4898, 10, -4 }, { -11864, 10, -4 }, { -12995, 10, -4 }, { -13313, 10, -4 }, { -5646, 10, -4 }, { -18945, 10, -4 }, { -11549, 10, -4 }, { -7114, 10, -4 }, { 6133, 10, -4 }, { -13649, 10, -4 }, { -16435, 10, -4 }, { 7261, 10, -4 }, { -2744, 10, -3 }, { 17305, 10, -4 }, { -5847, 10, -4 }, { 19052, 10, -4 }, { 29165, 10, -4 }, { 30002, 10, -4 }, { -5479, 10, -4 }, { -13113, 10, -4 }, { 8448, 10, -4 }, { 14742, 10, -4 }, { -6818, 10, -4 }, { 711, 10, -3 }, { 34106, 10, -4 }, { -7175, 10, -4 }, { -23406, 10, -4 }, { -1949, 10, -3 }, { -3319, 10, -4 }, { 5045, 10, -4 }, { -6375, 10, -4 }, { -29546, 10, -4 }, { -18414, 10, -4 }, { -5646, 10, -4 }, { -21802, 10, -4 }, { -18286, 10, -4 }, { -25898, 10, -4 }, { -7005, 10, -4 }, { -3467, 10, -3 }, { -294, 10, -2 }, { -29259, 10, -4 }, { 16984, 10, -4 }, { 19714, 10, -4 }, { 37816, 10, -4 }, { 39312, 10, -4 }, { -22033, 10, -4 }, { -23975, 10, -4 }, { 14977, 10, -4 }, { 11982, 10, -4 }, { 31619, 10, -4 }, { 31564, 10, -4 }, { 44979, 10, -4 }, { -1259, 10, -4 }, { -1193, 10, -4 }, { -1467, 10, -3 } }, z { { -10692, 10, -4 }, { 1479, 10, -4 }, { 758, 10, -3 }, { -9954, 10, -4 }, { 10878, 10, -4 }, { -6344, 10, -4 }, { 771, 10, -4 }, { -14307, 10, -4 }, { 814, 10, -3 }, { -17079, 10, -4 }, { 4564, 10, -4 }, { 3838, 10, -4 }, { 913, 10, -4 }, { 996, 10, -3 }, { -13152, 10, -4 }, { 5432, 10, -4 }, { 15093, 10, -4 }, { -5165, 10, -4 }, { -9965, 10, -4 }, { 4174, 10, -4 }, { -6491, 10, -4 }, { -1885, 10, -4 }, { -2666, 10, -4 }, { 693, 10, -4 }, { -2399, 10, -4 }, { 1224, 10, -4 }, { 4315, 10, -4 }, { 4581, 10, -4 }, { 5276, 10, -4 }, { 11187, 10, -4 }, { 43, 10, -2 }, { -19433, 10, -4 }, { -18737, 10, -4 }, { 5753, 10, -4 }, { 18981, 10, -4 }, { -14241, 10, -4 }, { -27894, 10, -4 }, { 9767, 10, -4 }, { 8442, 10, -4 }, { -2393, 10, -3 }, { -7993, 10, -4 }, { 14953, 10, -4 }, { 7028, 10, -4 }, { 19434, 10, -4 }, { 22865, 10, -4 }, { -8855, 10, -4 }, { 7756, 10, -4 }, { -11169, 10, -4 }, { -3016, 10, -4 }, { -6318, 10, -4 }, { 507, 10, -4 }, { -487, 10, -3 }, { 7384, 10, -4 }, { -1849, 10, -4 }, { 15593, 10, -4 }, { 493, 10, -3 }, { 20293, 10, -4 }, { 2848, 10, -4 }, { 13471, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "039B6B2D00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 841674, 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 { 55913, 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 { "10 15 18413672426715967839", "10554248 39 17988349370008408486", "10673678 19 18201161035560335772", "10883706 163 18265333894298725477", "10939801 23 18341050839095668772", "11456790 92 18335691742359559824", "11479125 193 17978513362298983928", "125118 31 18341895160312946161", "12596602 18 18261110751475844979", "12661589 4 8285905849113880740", "13167372 99 18411697673677786952", "13177829 20 18260830431982837387", "13692114 37 16877947186575176483", "13782708 43 12251909204600310775", "13785724 45 18052252892011971950", "14294032 229 17560511919165709854", "14849402 71 18337392767756385349", "15183329 4 16128659660515144011", "15419008 145 18261944147342105920", "15475509 35 16226589799249504322", "1577012 14 18130782399703886774", "20105231 36 10159687016352117029", "2026 5 12107789614584534057", "21130935 74 18186519869589312603", "21197605 99 18408324389447851228", "21344244 78 16225763039050310662", "21585481 104 12319466488871811235", "21641784 216 16486987171492032904", "21647283 7 18409730625674331169", "21792934 111 17530679905962821751", "21792964 463 18115041770236100180", "22122407 14 18338241565205564920", "22224240 67 17748823038203998291", "22956985 138 13192549008993061440", "23081809 10 18201423805543386374", "2748736 6 18130782326610405701", "2838139 119 17988912392638390045", "312425 54 17603868888042677842", "3383291 50 15936416663075872907", "3663271 9 18260828185408856851", "397830 11 18040149625982152927", "4073 2 17968660540007619554", "4144715 1 18335710450388229139", "5104073 3 18259985959428120579", "5109719 28 18343032102728243955", "5364581 5 18409173233878121269", "5718773 13 10881402040742282237", "5951187 136 18057613256099933844", "6438161 24 10809335680675726735", "68570916 9 18410008875014687559" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 58483, 10, -2 }, { 2656, 10, -2 }, { 322, 10, -2 }, { 125, 10, -2 }, { 2619, 10, -2 }, { 263, 10, -2 }, { 18, 10, -2 }, { 1021, 10, -2 }, { -1025, 10, -2 }, { -173, 10, -2 }, { -8, 10, -2 }, { -69, 10, -2 }, { -68, 10, -2 }, { -144, 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 { 125814, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3228, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 58, 30, 83, 89, 91, 103, 61, 93, 109, 26, 76, 47, 70, 80, 60, 53, 113, 88, 49, 74, 45, 46, 105, 77, 39, 54, 35, 116, 71, 92, 94, 86, 99, 102, 107, 64, 40, 34, 44, 90, 27, 112, 21, 82, 101, 114, 41, 115, 85, 81, 51, 97, 119, 31, 95, 106, 72, 15, 10, 13, 29, 79, 118, 5, 100, 117, 56, 111, 75, 12, 108, 65, 98, 66, 9, 48, 63, 68, 50, 23, 36, 8, 25, 11, 73, 104, 96, 43, 55, 62, 33, 28, 17, 84, 37, 2, 42, 22, 38, 57, 69, 67, 6, 87, 78, 32, 20, 110, 7, 59, 14, 18, 4, 52, 24, 3, 19, 16 } } } } }, 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 -0.57", "10 0.27", "11 0.27", "12 -0.18", "14 -0.33", "15 0.33", "16 -0.15", "17 0.18", "18 -0.15", "19 0.57", "2 -0.36", "20 -0.15", "21 -0.15", "22 -0.15", "23 0.12", "24 -0.15", "25 -0.15", "26 0.08", "27 0.08", "28 -0.15", "29 0.28", "3 -0.36", "30 0.28", "4 -0.81", "42 0.27", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 0.03", "50 0.37", "51 0.15", "52 0.15", "53 0.15", "6 -0.55", "7 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 { 82, 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 { "11", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 cation", "1 5 cation", "1 5 donor", "1 6 donor", "5 5 12 13 14 16 rings", "6 13 16 18 20 21 22 rings", "6 23 24 25 26 27 28 rings", "6 4 7 8 9 10 11 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 3 } } }