PC-Compounds ::= { { id { id cid 16191973 }, 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 }, element { o, o, o, n, 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, 1, 2, 3, 3, 4, 4, 4, 5, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 23, 24, 24, 25, 25, 26 }, aid2 { 11, 16, 11, 27, 56, 9, 10, 13, 6, 7, 8, 11, 9, 28, 29, 10, 30, 31, 12, 32, 33, 34, 35, 36, 37, 14, 38, 39, 15, 40, 41, 17, 18, 19, 20, 23, 42, 43, 21, 44, 22, 45, 24, 46, 25, 47, 26, 48, 26, 49, 50, 51, 52, 27, 53, 27, 54, 55 }, order { single, single, 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, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, double, 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 }, conformers { { x { { -21535, 10, -4 }, { -7884, 10, -4 }, { 70666, 10, -4 }, { 20451, 10, -4 }, { -8426, 10, -4 }, { -2836, 10, -4 }, { 1898, 10, -4 }, { -20954, 10, -4 }, { 1134, 10, -3 }, { 15907, 10, -4 }, { -12393, 10, -4 }, { -27129, 10, -4 }, { 34061, 10, -4 }, { -39731, 10, -4 }, { 43831, 10, -4 }, { -26134, 10, -4 }, { -51923, 10, -4 }, { -38937, 10, -4 }, { 4336, 10, -3 }, { 53165, 10, -4 }, { -63585, 10, -4 }, { -506, 10, -2 }, { -36158, 10, -4 }, { 5241, 10, -3 }, { 62217, 10, -4 }, { -62923, 10, -4 }, { 6184, 10, -3 }, { -9312, 10, -4 }, { -2575, 10, -4 }, { -881, 10, -4 }, { 2517, 10, -4 }, { -18759, 10, -4 }, { -2835, 10, -3 }, { 11131, 10, -4 }, { 14833, 10, -4 }, { 22391, 10, -4 }, { 16012, 10, -4 }, { -29607, 10, -4 }, { -20306, 10, -4 }, { 34332, 10, -4 }, { 37449, 10, -4 }, { -17628, 10, -4 }, { -30884, 10, -4 }, { -52538, 10, -4 }, { -29387, 10, -4 }, { 36193, 10, -4 }, { 53566, 10, -4 }, { -73179, 10, -4 }, { -50085, 10, -4 }, { -44634, 10, -4 }, { -31603, 10, -4 }, { -39893, 10, -4 }, { 52031, 10, -4 }, { 69539, 10, -4 }, { -72003, 10, -4 }, { 68972, 10, -4 } }, y { { 26031, 10, -4 }, { 18897, 10, -4 }, { -25788, 10, -4 }, { 7914, 10, -4 }, { 6691, 10, -4 }, { 12457, 10, -4 }, { -2876, 10, -4 }, { -109, 10, -3 }, { 18034, 10, -4 }, { 3243, 10, -4 }, { 17811, 10, -4 }, { -6773, 10, -4 }, { 13207, 10, -4 }, { -14473, 10, -4 }, { 2802, 10, -4 }, { 3691, 10, -3 }, { -7858, 10, -4 }, { -28051, 10, -4 }, { -9989, 10, -4 }, { 6155, 10, -4 }, { -14983, 10, -4 }, { -35175, 10, -4 }, { 45038, 10, -4 }, { -19629, 10, -4 }, { -3485, 10, -4 }, { -2864, 10, -3 }, { -16377, 10, -4 }, { 20355, 10, -4 }, { 4583, 10, -4 }, { -5814, 10, -4 }, { -12116, 10, -4 }, { -9309, 10, -4 }, { 5175, 10, -4 }, { 2699, 10, -3 }, { 21177, 10, -4 }, { -4583, 10, -4 }, { 11469, 10, -4 }, { 1057, 10, -4 }, { -13594, 10, -4 }, { 22018, 10, -4 }, { 16504, 10, -4 }, { 43224, 10, -4 }, { 3297, 10, -3 }, { 2782, 10, -4 }, { -3323, 10, -3 }, { -12693, 10, -4 }, { 16162, 10, -4 }, { -9894, 10, -4 }, { -45808, 10, -4 }, { 38801, 10, -4 }, { 48886, 10, -4 }, { 53458, 10, -4 }, { -29629, 10, -4 }, { -892, 10, -4 }, { -34186, 10, -4 }, { -34114, 10, -4 } }, z { { 418, 10, -4 }, { 17636, 10, -4 }, { 9236, 10, -4 }, { -9586, 10, -4 }, { -3482, 10, -4 }, { -16603, 10, -4 }, { 2723, 10, -4 }, { -6587, 10, -4 }, { -15073, 10, -4 }, { 357, 10, -3 }, { 6312, 10, -4 }, { 6137, 10, -4 }, { -8722, 10, -4 }, { 312, 10, -3 }, { -393, 10, -3 }, { 8499, 10, -4 }, { 3108, 10, -4 }, { 398, 10, -4 }, { -9288, 10, -4 }, { 5776, 10, -4 }, { 314, 10, -4 }, { -2397, 10, -4 }, { 585, 10, -4 }, { -4847, 10, -4 }, { 10217, 10, -4 }, { -2439, 10, -4 }, { 4905, 10, -4 }, { -20601, 10, -4 }, { -24269, 10, -4 }, { 12912, 10, -4 }, { -3191, 10, -4 }, { -13548, 10, -4 }, { -11763, 10, -4 }, { -8728, 10, -4 }, { -24985, 10, -4 }, { 7648, 10, -4 }, { 10833, 10, -4 }, { 13401, 10, -4 }, { 11323, 10, -4 }, { -2167, 10, -4 }, { -18631, 10, -4 }, { 113, 10, -2 }, { 17553, 10, -4 }, { 5214, 10, -4 }, { 38, 10, -3 }, { -16991, 10, -4 }, { 9983, 10, -4 }, { 274, 10, -4 }, { -4548, 10, -4 }, { -2444, 10, -4 }, { -86, 10, -2 }, { 6478, 10, -4 }, { -9084, 10, -4 }, { 17816, 10, -4 }, { -462, 10, -3 }, { 4502, 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 "00F711E500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 650709, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 30446, 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 16056883575930027906", "12342043 65 16484760639182115668", "12516196 113 18271810189362562267", "12633257 1 16128093459176663974", "12760667 363 18335702767071408147", "12788726 201 18266194970161935980", "13004483 165 18341050838651725757", "13073987 5 18411695470808054696", "13533116 47 18335422421913507568", "13540713 4 17487635043052056780", "13540713 5 18188229648893859812", "13583140 156 17489013869704802008", "13782708 43 16517106227157347115", "13885169 86 11167940298843647546", "14068700 675 18335984250231481773", "14347332 77 18408323284875910503", "15183329 4 16443336607077424899", "15188451 53 18408880733561878970", "15420108 30 17828763941639865033", "17492 89 18342181034037599702", "17857418 61 18409732893311639398", "19301679 30 18339372932711458311", "20028762 73 18411983589672755326", "20642791 105 18411700946274568113", "21637258 2 18409725205314697111", "21639891 77 18131067104486007145", "21703447 108 18339635750286919080", "23522609 53 18045816513080694516", "23559900 14 17980757462069080971", "23929065 36 18340194224789589409", "25147074 1 18041296408310464116", "255183 313 18126026892356752969", "3004659 81 18114179795398988126", "3504750 166 18411698751556621591", "3886686 26 17766005995464124662", "397830 11 18202557381089283696", "4058900 60 7997155460033682167", "4340502 62 14189309182907935527", "4409770 3 18337388246057714445", "463206 1 18193277618456768831", "5028188 123 18338248055940061334", "5104073 3 18341604873017983792", "5718773 13 18115017516829852170", "5924683 9 18410859832510676096", "59755656 520 18190740826378041821", "9981440 41 17058366964441734149" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 53306, 10, -2 }, { 1706, 10, -2 }, { 441, 10, -2 }, { 117, 10, -2 }, { 1126, 10, -2 }, { 285, 10, -2 }, { -12, 10, -2 }, { -1767, 10, -2 }, { 276, 10, -2 }, { -707, 10, -2 }, { 49, 10, -2 }, { 73, 10, -2 }, { 47, 10, -2 }, { -135, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 1126679, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2979, 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, 23, 50, 10, 30, 61, 49, 25, 27, 38, 51, 37, 22, 64, 63, 35, 8, 66, 33, 15, 62, 60, 24, 4, 56, 41, 40, 17, 32, 16, 54, 26, 48, 31, 34, 14, 21, 42, 9, 6, 45, 65, 58, 59, 39, 52, 12, 43, 47, 5, 19, 44, 13, 28, 11, 46, 67, 36, 7, 57, 18, 55, 2, 29, 20, 53, 3 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "33", "1 -0.43", "10 0.27", "11 0.66", "12 0.14", "13 0.41", "14 -0.14", "15 -0.14", "16 0.28", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.57", "20 -0.15", "21 -0.15", "22 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 0.08", "3 -0.53", "4 -0.81", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 0.06", "53 0.15", "54 0.15", "55 0.15", "56 0.45", "9 0.27" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 92, 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 { "6", "1 2 acceptor", "1 3 donor", "1 4 cation", "6 14 17 18 21 22 26 rings", "6 15 19 20 24 25 27 rings", "6 4 5 6 7 9 10 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 } } }