PC-Compounds ::= { { id { id cid 19688 }, 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, 60, 61, 62, 63, 64, 65, 66, 67, 68 }, element { o, o, o, c, c, c, 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, 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, 12, 12, 12, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 18, 18, 18, 19, 20, 20, 20, 21, 21, 23, 24, 25, 25, 25, 26, 26, 26, 27, 27, 27, 28, 28, 28, 29, 29, 29, 30, 30, 30 }, aid2 { 8, 23, 22, 23, 5, 8, 9, 15, 6, 10, 31, 7, 14, 32, 11, 12, 33, 13, 19, 11, 34, 35, 13, 36, 37, 38, 39, 17, 18, 40, 41, 42, 16, 43, 44, 45, 46, 47, 17, 48, 49, 21, 20, 50, 51, 24, 22, 52, 53, 22, 54, 25, 55, 26, 56, 57, 27, 58, 59, 28, 60, 61, 29, 62, 63, 30, 64, 65, 66, 67, 68 }, 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, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, 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 } }, stereo { tetrahedral { center 4, above 5, top 8, bottom 9, below 15, parity clockwise, type tetrahedral }, tetrahedral { center 5, above 4, top 10, bottom 6, below 31, parity counterclockwise, type tetrahedral }, tetrahedral { center 6, above 5, top 7, bottom 14, below 32, parity any, type tetrahedral }, tetrahedral { center 7, above 6, top 12, bottom 11, below 33, parity counterclockwise, type tetrahedral }, tetrahedral { center 8, above 1, top 13, bottom 4, below 19, parity counterclockwise, type tetrahedral }, tetrahedral { center 12, above 7, top 18, bottom 17, below 40, parity counterclockwise, 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, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68 }, conformers { { x { { -25957, 10, -4 }, { 77214, 10, -4 }, { -38, 10, -1 }, { -2848, 10, -4 }, { 5534, 10, -4 }, { 17506, 10, -4 }, { 26771, 10, -4 }, { -14519, 10, -4 }, { 6188, 10, -4 }, { -4871, 10, -4 }, { 18921, 10, -4 }, { 38811, 10, -4 }, { -17534, 10, -4 }, { 253, 10, -2 }, { -8617, 10, -4 }, { 37803, 10, -4 }, { 46105, 10, -4 }, { 48472, 10, -4 }, { -109, 10, -2 }, { 58023, 10, -4 }, { 58503, 10, -4 }, { 65652, 10, -4 }, { -37157, 10, -4 }, { -7963, 10, -4 }, { -48255, 10, -4 }, { -52692, 10, -4 }, { -58034, 10, -4 }, { -62654, 10, -4 }, { -68251, 10, -4 }, { -72551, 10, -4 }, { 9699, 10, -4 }, { 13959, 10, -4 }, { 30635, 10, -4 }, { 9412, 10, -4 }, { 694, 10, -4 }, { -1593, 10, -4 }, { -69, 10, -2 }, { 16396, 10, -4 }, { 25259, 10, -4 }, { 34796, 10, -4 }, { -19947, 10, -4 }, { -26006, 10, -4 }, { 18885, 10, -4 }, { 28213, 10, -4 }, { -15433, 10, -4 }, { -1427, 10, -3 }, { -877, 10, -4 }, { 43413, 10, -4 }, { 34949, 10, -4 }, { 43155, 10, -4 }, { 54431, 10, -4 }, { 65205, 10, -4 }, { 52723, 10, -4 }, { 63369, 10, -4 }, { -5355, 10, -4 }, { -56741, 10, -4 }, { -44824, 10, -4 }, { -60492, 10, -4 }, { -44298, 10, -4 }, { -50266, 10, -4 }, { -66411, 10, -4 }, { -7034, 10, -3 }, { -54217, 10, -4 }, { -76843, 10, -4 }, { -60669, 10, -4 }, { -80358, 10, -4 }, { -7653, 10, -3 }, { -64094, 10, -4 } }, y { { -12681, 10, -4 }, { -329, 10, -3 }, { -21933, 10, -4 }, { -4187, 10, -4 }, { 218, 10, -4 }, { 8948, 10, -4 }, { 827, 10, -4 }, { -11663, 10, -4 }, { -12518, 10, -4 }, { 5884, 10, -4 }, { -4868, 10, -4 }, { 9722, 10, -4 }, { -2564, 10, -4 }, { 1386, 10, -3 }, { 7715, 10, -4 }, { 21799, 10, -4 }, { 13652, 10, -4 }, { 3729, 10, -4 }, { -25229, 10, -4 }, { -6373, 10, -4 }, { 9608, 10, -4 }, { -62, 10, -4 }, { -18049, 10, -4 }, { -36263, 10, -4 }, { -18739, 10, -4 }, { -4993, 10, -4 }, { 3894, 10, -4 }, { 17462, 10, -4 }, { 26238, 10, -4 }, { 39855, 10, -4 }, { -8738, 10, -4 }, { 17918, 10, -4 }, { -7839, 10, -4 }, { -21753, 10, -4 }, { -15584, 10, -4 }, { 5121, 10, -4 }, { 16456, 10, -4 }, { 3209, 10, -4 }, { -11858, 10, -4 }, { 18871, 10, -4 }, { -8276, 10, -4 }, { 4147, 10, -4 }, { 20213, 10, -4 }, { 5268, 10, -4 }, { 13956, 10, -4 }, { 403, 10, -3 }, { 14354, 10, -4 }, { 24394, 10, -4 }, { 31244, 10, -4 }, { -701, 10, -4 }, { 11939, 10, -4 }, { -9625, 10, -4 }, { -1519, 10, -3 }, { 12551, 10, -4 }, { -46049, 10, -4 }, { -2397, 10, -3 }, { -24956, 10, -4 }, { -6373, 10, -4 }, { 55, 10, -4 }, { 5486, 10, -4 }, { -115, 10, -3 }, { 15978, 10, -4 }, { 2256, 10, -3 }, { 21286, 10, -4 }, { 27621, 10, -4 }, { 38852, 10, -4 }, { 4596, 10, -3 }, { 45207, 10, -4 } }, z { { 46, 10, -2 }, { -1039, 10, -4 }, { -12762, 10, -4 }, { 3357, 10, -4 }, { -8859, 10, -4 }, { -501, 10, -3 }, { 4679, 10, -4 }, { -3777, 10, -4 }, { 12638, 10, -4 }, { -18482, 10, -4 }, { 16718, 10, -4 }, { 88, 10, -2 }, { -15979, 10, -4 }, { -17374, 10, -4 }, { 11584, 10, -4 }, { -13476, 10, -4 }, { -3926, 10, -4 }, { 19131, 10, -4 }, { -8338, 10, -4 }, { 1302, 10, -3 }, { -7078, 10, -4 }, { 1609, 10, -4 }, { -1191, 10, -4 }, { -12045, 10, -4 }, { 9065, 10, -4 }, { 1407, 10, -3 }, { 2795, 10, -4 }, { 8145, 10, -4 }, { -3047, 10, -4 }, { 2172, 10, -4 }, { -13738, 10, -4 }, { 218, 10, -4 }, { -903, 10, -4 }, { 769, 10, -3 }, { 2162, 10, -3 }, { -28902, 10, -4 }, { -1643, 10, -3 }, { 23679, 10, -4 }, { 22293, 10, -4 }, { 13398, 10, -4 }, { -25026, 10, -4 }, { -14115, 10, -4 }, { -23591, 10, -4 }, { -23559, 10, -4 }, { 5718, 10, -4 }, { 20227, 10, -4 }, { 1551, 10, -3 }, { -22529, 10, -4 }, { -869, 10, -3 }, { 27601, 10, -4 }, { 23375, 10, -4 }, { 20625, 10, -4 }, { 9272, 10, -4 }, { -16308, 10, -4 }, { -15333, 10, -4 }, { 4503, 10, -4 }, { 17412, 10, -4 }, { 21654, 10, -4 }, { 19005, 10, -4 }, { -4771, 10, -4 }, { -2172, 10, -4 }, { 15827, 10, -4 }, { 12957, 10, -4 }, { -7719, 10, -4 }, { -10842, 10, -4 }, { 978, 10, -3 }, { -5994, 10, -4 }, { 6607, 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 "00004CE800000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 693212, 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 { 45784, 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 { "10076449 9 14779553383207630552", "10190108 129 16878230744605249640", "10554248 39 15410900682334011128", "10674148 151 18333454249287535248", "11796584 16 17916593175928419118", "12107183 9 18187365424132291909", "12236239 1 18262804085155371498", "12422481 6 18113900438215252695", "12969540 114 16343712040733911197", "1361 4 9367352530768237017", "13631057 29 9943802279887005381", "14674994 50 13479434780723382369", "14790565 3 18337397153207644805", "14856354 85 17313390071269577547", "15142383 8 18202281390806934576", "15183329 4 17968369130365020126", "15238133 3 18342459270044694008", "15840311 113 17968381259869804469", "18335252 98 11963390734985463768", "18608769 82 15792015649031543858", "19302320 297 18187943767797888501", "21267235 1 17458059392147051546", "21796203 349 11459010619694095877", "21859007 373 18341334379339206197", "22122407 14 17968672608981941009", "221357 26 17458615757878607140", "2260408 40 15430601624252844291", "23522609 53 17531831128269367700", "23559900 14 17344936163660540678", "23569914 2 17127848579183449345", "2838139 119 18343016705924881737", "350125 39 17748824120577590812", "392239 28 16298383582941399697", "4015057 19 14620513479814985651", "46194498 28 13479126935301302958", "5104073 3 17749943470348343704", "6086070 43 16916773094373075379", "7226269 152 17703515475294895859" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 59978, 10, -2 }, { 1807, 10, -2 }, { 312, 10, -2 }, { 171, 10, -2 }, { 418, 10, -2 }, { 24, 10, -2 }, { 5, 10, -2 }, { 1258, 10, -2 }, { -447, 10, -2 }, { 67, 10, -1 }, { 93, 10, -2 }, { -75, 10, -2 }, { -12, 10, -2 }, { -136, 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 { 1257883, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3349, 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 { 2, 55, 40, 17, 41, 12, 56, 35, 23, 15, 53, 44, 38, 27, 14, 49, 19, 48, 42, 52, 4, 57, 30, 31, 9, 33, 7, 18, 34, 50, 5, 13, 47, 45, 43, 11, 54, 1, 26, 46, 21, 22, 6, 28, 32, 24, 3, 36, 39, 20, 25, 16, 10, 51, 37, 8, 29 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "16", "1 -0.43", "12 0.14", "16 0.14", "17 -0.28", "19 -0.2", "2 -0.57", "20 0.06", "21 -0.14", "22 0.49", "23 0.66", "24 -0.18", "25 0.06", "3 -0.57", "54 0.15", "55 0.18", "8 0.48" } }, { 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 { 88, 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 { "9", "1 2 acceptor", "1 24 hydrophobe", "1 3 acceptor", "1 30 hydrophobe", "5 25 26 27 28 29 hydrophobe", "5 4 5 8 10 13 rings", "6 12 17 18 20 21 22 rings", "6 4 5 6 7 9 11 rings", "6 6 7 12 14 16 17 rings" } } }, count { heavy-atom 30, atom-chiral 6, atom-chiral-def 5, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 8 } } }