PC-Compounds ::= { { id { id cid 10180652 }, 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, n, n, n, n, n, 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 } }, bonds { aid1 { 1, 1, 1, 1, 4, 4, 4, 5, 5, 5, 6, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 13, 14, 14, 15, 16, 16, 17, 18, 18, 18, 19, 20, 20, 20, 21, 21, 21, 22, 22, 23, 23, 25, 25, 26, 27, 27, 28, 28, 29, 30 }, aid2 { 2, 3, 10, 25, 6, 13, 20, 14, 19, 21, 12, 19, 24, 23, 24, 45, 24, 29, 50, 51, 12, 13, 16, 15, 18, 15, 17, 31, 17, 32, 33, 34, 35, 36, 22, 37, 38, 39, 40, 41, 42, 29, 43, 26, 27, 26, 28, 44, 30, 46, 30, 47, 48, 49 }, order { double, double, single, single, single, single, single, single, single, single, double, double, single, single, single, single, double, single, single, single, single, double, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, double, single, double, 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 }, conformers { { x { { 44756, 10, -4 }, { 57191, 10, -4 }, { 34366, 10, -4 }, { -63963, 10, -4 }, { -8036, 10, -4 }, { -52456, 10, -4 }, { 12686, 10, -4 }, { 32884, 10, -4 }, { 12817, 10, -4 }, { 37966, 10, -4 }, { -49047, 10, -4 }, { -42894, 10, -4 }, { -62504, 10, -4 }, { -22182, 10, -4 }, { -28945, 10, -4 }, { -42688, 10, -4 }, { -28751, 10, -4 }, { -7391, 10, -3 }, { -795, 10, -4 }, { -76383, 10, -4 }, { -622, 10, -4 }, { -8083, 10, -4 }, { 42349, 10, -4 }, { 18766, 10, -4 }, { 48644, 10, -4 }, { 39261, 10, -4 }, { 54864, 10, -4 }, { 61136, 10, -4 }, { -671, 10, -4 }, { 64245, 10, -4 }, { -23877, 10, -4 }, { -47439, 10, -4 }, { -22698, 10, -4 }, { -7896, 10, -3 }, { -81202, 10, -4 }, { -70788, 10, -4 }, { -81388, 10, -4 }, { -74307, 10, -4 }, { -82546, 10, -4 }, { 3024, 10, -4 }, { -6854, 10, -4 }, { 7921, 10, -4 }, { -18886, 10, -4 }, { 29767, 10, -4 }, { 36833, 10, -4 }, { 5741, 10, -3 }, { 68571, 10, -4 }, { -5516, 10, -4 }, { 73964, 10, -4 }, { 43416, 10, -4 }, { 27831, 10, -4 } }, y { { -27162, 10, -4 }, { -34492, 10, -4 }, { -27739, 10, -4 }, { -8441, 10, -4 }, { 336, 10, -4 }, { -9287, 10, -4 }, { 11559, 10, -4 }, { 22979, 10, -4 }, { 3473, 10, -3 }, { -31687, 10, -4 }, { -2842, 10, -4 }, { -5845, 10, -4 }, { -4607, 10, -4 }, { -922, 10, -4 }, { -4923, 10, -4 }, { 1108, 10, -4 }, { 1947, 10, -4 }, { -3092, 10, -4 }, { 12029, 10, -4 }, { -11556, 10, -4 }, { -10817, 10, -4 }, { 23313, 10, -4 }, { 12939, 10, -4 }, { 23095, 10, -4 }, { -10414, 10, -4 }, { -465, 10, -4 }, { 1635, 10, -3 }, { -6978, 10, -4 }, { 34484, 10, -4 }, { 6403, 10, -4 }, { -7076, 10, -4 }, { 3326, 10, -4 }, { 4987, 10, -4 }, { -1269, 10, -3 }, { 4053, 10, -4 }, { 555, 10, -4 }, { -19565, 10, -4 }, { -1485, 10, -3 }, { -2535, 10, -4 }, { -8082, 10, -4 }, { -19785, 10, -4 }, { -13669, 10, -4 }, { 23889, 10, -4 }, { -332, 10, -3 }, { 3225, 10, -3 }, { 26738, 10, -4 }, { -14563, 10, -4 }, { 43831, 10, -4 }, { 9076, 10, -4 }, { -38008, 10, -4 }, { -33334, 10, -4 } }, z { { 351, 10, -3 }, { 5441, 10, -4 }, { 13699, 10, -4 }, { 8188, 10, -4 }, { -3305, 10, -4 }, { 15143, 10, -4 }, { 12, 10, -3 }, { 3606, 10, -4 }, { 6739, 10, -4 }, { -11503, 10, -4 }, { -6372, 10, -4 }, { 6335, 10, -4 }, { -4824, 10, -4 }, { -3811, 10, -4 }, { 7922, 10, -4 }, { -18072, 10, -4 }, { -1619, 10, -3 }, { -14055, 10, -4 }, { 109, 10, -4 }, { 14893, 10, -4 }, { -9294, 10, -4 }, { 3255, 10, -4 }, { 835, 10, -4 }, { 3482, 10, -4 }, { 493, 10, -4 }, { 3247, 10, -4 }, { -4342, 10, -4 }, { -4679, 10, -4 }, { 6523, 10, -4 }, { -7096, 10, -4 }, { 17243, 10, -4 }, { -27523, 10, -4 }, { -2474, 10, -3 }, { -15565, 10, -4 }, { -10095, 10, -4 }, { -23884, 10, -4 }, { 9397, 10, -4 }, { 2511, 10, -3 }, { 15093, 10, -4 }, { -19259, 10, -4 }, { -10328, 10, -4 }, { -3053, 10, -4 }, { 3302, 10, -4 }, { 764, 10, -3 }, { 4875, 10, -4 }, { -6285, 10, -4 }, { -6961, 10, -4 }, { 9139, 10, -4 }, { -11139, 10, -4 }, { -17493, 10, -4 }, { -11849, 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 "009B582C00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 991935, 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 { 50896, 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 { "10673678 19 17387146466860170068", "117089 54 18053389791066458718", "11796584 16 17530682155908564713", "11991303 11 17902512588825157693", "12236239 1 17203049698760984837", "12422481 6 17417255308005628437", "12553582 1 18342728633788330940", "12838862 33 18340753945481179752", "13533116 47 18413106173541968296", "1361 2 18343584044860405350", "13685833 64 18409169938999674529", "13692114 37 17053601612855452305", "13782708 43 18113613513241963547", "13911852 28 18340765948959736634", "14840074 17 17989487424324402366", "14931854 50 18261399902086958950", "15183329 4 18131068251457967725", "15352257 5 18186804720684383867", "15483637 11 18048599519208947482", "15537594 2 18343298197801562422", "15927050 60 17838334439003420924", "17492 89 18124598579380796462", "19301679 30 18200604592039178227", "19319366 153 18335979857514192422", "20567600 75 18113614595288444101", "21267235 1 18342182150961172708", "21279426 13 18261948540634362949", "21365058 113 17749675189854500157", "21478907 32 18341047419900534072", "21623969 137 18335423473732348982", "21792961 116 18260541208790172868", "2297311 6 17167858699648404677", "23559900 14 17749385992963394525", "24771750 20 17681848628092162692", "25269216 80 15430335653976463427", "3004659 81 18186516597382713040", "3014965 18 18410568492278760829", "314194 84 18342172289030335332", "345986 75 17846215527655608528", "34797466 226 16877665698723618964", "3729539 64 18334290951117740211", "394071 54 18131360725645469646", "437795 51 18187648028479835666", "439807 62 18187644661525791970", "46194498 28 17458623454165226772", "463206 1 18341044237709153814", "5104073 3 18201434719398125248", "513202 73 18337957792611391105", "54039377 194 18269839727778120878", "59755656 215 18260545645058476435" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 57463, 10, -2 }, { 1971, 10, -2 }, { 345, 10, -2 }, { 131, 10, -2 }, { 1514, 10, -2 }, { 31, 10, -2 }, { 15, 10, -2 }, { -1063, 10, -2 }, { 12, 10, -2 }, { -661, 10, -2 }, { -1, 10, 0 }, { 197, 10, -2 }, { -38, 10, -2 }, { 35, 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 { 1242443, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3201, 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, 139, 534, 118, 342, 8, 543, 218, 40, 410, 381, 60, 417, 35, 55, 456, 217, 349, 77, 424, 452, 320, 502, 327, 247, 17, 214, 152, 29, 370, 312, 134, 449, 61, 491, 575, 114, 164, 6, 144, 66, 143, 149, 209, 28, 87, 125, 49, 216, 92, 21, 256, 468, 565, 179, 233, 89, 94, 398, 81, 355, 108, 550, 436, 48, 434, 212, 44, 361, 237, 454, 345, 200, 251, 9, 428, 321, 341, 175, 471, 406, 299, 422, 248, 334, 505, 571, 259, 229, 463, 556, 42, 322, 285, 27, 333, 5, 478, 264, 72, 74, 318, 246, 18, 65, 526, 220, 531, 36, 425, 354, 91, 201, 314, 12, 207, 90, 23, 250, 326, 63, 567, 26, 249, 45, 171, 84, 244, 88, 472, 25, 498, 404, 495, 95, 85, 161, 122, 510, 100, 106, 170, 317, 429, 62, 71, 119, 492, 396, 539, 561, 310, 7, 569, 343, 292, 572, 232, 340, 479, 460, 224, 323, 16, 98, 141, 3, 178, 365, 123, 451, 121, 390, 2, 162, 105, 19, 383, 289, 130, 203, 79, 150, 33, 254, 99, 57, 14, 148, 222, 553, 93, 4, 38, 287, 363, 388, 37, 379 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "41", "1 1.45", "10 -0.98", "12 0.29", "13 -0.33", "14 0.1", "15 -0.15", "16 -0.15", "17 -0.15", "18 0.18", "19 0.41", "2 -0.65", "20 0.26", "21 0.37", "22 -0.15", "23 0.1", "24 0.72", "25 -0.01", "26 -0.15", "27 -0.15", "28 -0.15", "29 0.16", "3 -0.65", "30 -0.15", "31 0.15", "32 0.15", "33 0.15", "4 0.31", "43 0.15", "44 0.15", "45 0.4", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.57", "50 0.42", "51 0.42", "6 -0.71", "7 -0.62", "8 -0.6", "9 -0.62" } }, { 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 { 5, 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 { "10", "1 10 donor", "1 2 acceptor", "1 3 acceptor", "1 6 acceptor", "1 8 donor", "4 7 8 9 24 cation", "5 4 6 11 12 13 rings", "6 11 12 14 15 16 17 rings", "6 23 25 26 27 28 30 rings", "6 7 9 19 22 24 29 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 } } }