PC-Compounds ::= { { id { id cid 49839808 }, 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, 69, 70, 71, 72, 73, 74 }, element { s, f, f, f, o, o, 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, 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 } }, bonds { aid1 { 1, 1, 2, 3, 4, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 13, 13, 13, 14, 14, 14, 15, 15, 17, 17, 17, 18, 18, 18, 19, 19, 20, 20, 21, 21, 21, 22, 22, 22, 23, 23, 24, 24, 24, 26, 26, 27, 27, 28, 28, 29, 29, 32, 32, 34, 34, 35, 35, 36, 37, 38, 38, 39, 39, 40, 40, 41, 41, 42, 43 }, aid2 { 25, 33, 31, 31, 31, 16, 36, 17, 18, 21, 19, 20, 22, 16, 25, 61, 25, 32, 30, 36, 68, 33, 35, 14, 15, 16, 44, 15, 45, 46, 47, 48, 19, 49, 50, 20, 51, 52, 53, 54, 55, 56, 23, 57, 58, 24, 59, 60, 26, 27, 62, 63, 64, 28, 31, 29, 65, 30, 66, 30, 67, 33, 34, 37, 69, 37, 38, 39, 70, 40, 41, 42, 43, 42, 71, 43, 72, 73, 74 }, order { single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, double, single, single, single, 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, double, single, single, single, single, single, single, double, single, double, single, single, single, double, single, double, single, single, single, single, single, double, single, double, single, single, single, double, 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, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74 }, conformers { { x { { 77791, 10, -4 }, { -54029, 10, -4 }, { -69355, 10, -4 }, { -70914, 10, -4 }, { 114974, 10, -4 }, { -12375, 10, -4 }, { -82082, 10, -4 }, { -102048, 10, -4 }, { 102336, 10, -4 }, { 8537, 10, -3 }, { -18838, 10, -4 }, { 53074, 10, -4 }, { 126387, 10, -4 }, { 130467, 10, -4 }, { 138432, 10, -4 }, { 114036, 10, -4 }, { -81081, 10, -4 }, { -96141, 10, -4 }, { -87987, 10, -4 }, { -103052, 10, -4 }, { -75519, 10, -4 }, { -108625, 10, -4 }, { -60531, 10, -4 }, { -123364, 10, -4 }, { 89586, 10, -4 }, { -54144, 10, -4 }, { -53021, 10, -4 }, { -40246, 10, -4 }, { -39124, 10, -4 }, { -32737, 10, -4 }, { -61977, 10, -4 }, { 7177, 10, -3 }, { 66014, 10, -4 }, { 63286, 10, -4 }, { 45407, 10, -4 }, { -9729, 10, -4 }, { 49809, 10, -4 }, { 31469, 10, -4 }, { 4592, 10, -4 }, { 21625, 10, -4 }, { 27873, 10, -4 }, { 8187, 10, -4 }, { 14435, 10, -4 }, { 128307, 10, -4 }, { 134864, 10, -4 }, { 124604, 10, -4 }, { 137806, 10, -4 }, { 14819, 10, -3 }, { -85532, 10, -4 }, { -70601, 10, -4 }, { -96738, 10, -4 }, { -101525, 10, -4 }, { -8259, 10, -3 }, { -87384, 10, -4 }, { -113485, 10, -4 }, { -98656, 10, -4 }, { -78477, 10, -4 }, { -78844, 10, -4 }, { -103804, 10, -4 }, { -107906, 10, -4 }, { 103293, 10, -4 }, { -128483, 10, -4 }, { -12824, 10, -3 }, { -125011, 10, -4 }, { -57863, 10, -4 }, { -35184, 10, -4 }, { -34025, 10, -4 }, { -15154, 10, -4 }, { 67105, 10, -4 }, { 43085, 10, -4 }, { 24229, 10, -4 }, { 354, 10, -2 }, { 918, 10, -4 }, { 11844, 10, -4 } }, y { { 16265, 10, -4 }, { -29768, 10, -4 }, { -31846, 10, -4 }, { -16076, 10, -4 }, { -8954, 10, -4 }, { 1131, 10, -3 }, { 1857, 10, -4 }, { 20016, 10, -4 }, { 9711, 10, -4 }, { -7391, 10, -4 }, { -4495, 10, -4 }, { 608, 10, -3 }, { 11303, 10, -4 }, { 18874, 10, -4 }, { 6967, 10, -4 }, { 2856, 10, -4 }, { 16341, 10, -4 }, { -2181, 10, -4 }, { 24046, 10, -4 }, { 5534, 10, -4 }, { -5481, 10, -4 }, { 27361, 10, -4 }, { -535, 10, -3 }, { 23781, 10, -4 }, { 4883, 10, -4 }, { -13497, 10, -4 }, { 3082, 10, -4 }, { -1321, 10, -3 }, { 3369, 10, -4 }, { -4778, 10, -4 }, { -22607, 10, -4 }, { -805, 10, -3 }, { 3947, 10, -4 }, { -19216, 10, -4 }, { -4996, 10, -4 }, { 3255, 10, -4 }, { -17548, 10, -4 }, { -2909, 10, -4 }, { 1112, 10, -4 }, { -5289, 10, -4 }, { 1481, 10, -4 }, { -328, 10, -3 }, { 3492, 10, -4 }, { 15998, 10, -4 }, { 28681, 10, -4 }, { 17828, 10, -4 }, { -2026, 10, -4 }, { 8772, 10, -4 }, { 19204, 10, -4 }, { 19529, 10, -4 }, { -12887, 10, -4 }, { -562, 10, -4 }, { 22391, 10, -4 }, { 3476, 10, -3 }, { 2215, 10, -4 }, { 2689, 10, -4 }, { -152, 10, -3 }, { -15926, 10, -4 }, { 2556, 10, -3 }, { 38118, 10, -4 }, { 19603, 10, -4 }, { 3097, 10, -3 }, { 24194, 10, -4 }, { 13889, 10, -4 }, { 9489, 10, -4 }, { -19526, 10, -4 }, { 10156, 10, -4 }, { -11122, 10, -4 }, { -28891, 10, -4 }, { -2605, 10, -3 }, { -8579, 10, -4 }, { 3341, 10, -4 }, { -4881, 10, -4 }, { 6857, 10, -4 } }, z { { 376, 10, -4 }, { -15978, 10, -4 }, { -696, 10, -4 }, { -15503, 10, -4 }, { -13087, 10, -4 }, { 23399, 10, -4 }, { 1334, 10, -4 }, { -9033, 10, -4 }, { -606, 10, -3 }, { -6862, 10, -4 }, { 7233, 10, -4 }, { 2789, 10, -4 }, { -10428, 10, -4 }, { 187, 10, -3 }, { -26, 10, -2 }, { -10034, 10, -4 }, { 3509, 10, -4 }, { 78, 10, -4 }, { -7796, 10, -4 }, { -11218, 10, -4 }, { 12137, 10, -4 }, { -19821, 10, -4 }, { 10705, 10, -4 }, { -20711, 10, -4 }, { -4714, 10, -4 }, { 1357, 10, -4 }, { 18895, 10, -4 }, { 197, 10, -4 }, { 17736, 10, -4 }, { 8386, 10, -4 }, { -7516, 10, -4 }, { -4338, 10, -4 }, { -286, 10, -4 }, { -5374, 10, -4 }, { 1618, 10, -4 }, { 14538, 10, -4 }, { -2298, 10, -4 }, { 4883, 10, -4 }, { 11182, 10, -4 }, { -4709, 10, -4 }, { 17625, 10, -4 }, { -156, 10, -3 }, { 20776, 10, -4 }, { -20023, 10, -4 }, { 518, 10, -4 }, { 10917, 10, -4 }, { 3406, 10, -4 }, { -694, 10, -3 }, { 13136, 10, -4 }, { 3672, 10, -4 }, { -2236, 10, -4 }, { 9517, 10, -4 }, { -17221, 10, -4 }, { -5528, 10, -4 }, { -1122, 10, -3 }, { -20875, 10, -4 }, { 21958, 10, -4 }, { 12415, 10, -4 }, { -29512, 10, -4 }, { -17792, 10, -4 }, { -3897, 10, -4 }, { -27207, 10, -4 }, { -10911, 10, -4 }, { -25091, 10, -4 }, { 2622, 10, -3 }, { -7065, 10, -4 }, { 24424, 10, -4 }, { 471, 10, -4 }, { -8465, 10, -4 }, { -297, 10, -3 }, { -14743, 10, -4 }, { 25251, 10, -4 }, { -9465, 10, -4 }, { 30779, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.09.21" }, value sval "02F87EC000000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1101291, 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 { 6099, 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 { "10533779 47 11963381917301931160", "11061554 47 17240760654086616533", "11411753 3 18057026129891005267", "11828042 206 18335420171403866468", "12013929 2 18410579483785652586", "12013929 94 17489593402464071998", "12498461 61 12175616279283342765", "12522641 33 18186524298454962434", "12559415 90 17821444642724831896", "12664476 115 18333450955069231204", "13165054 146 18114452415677668647", "15061470 23 17966970526421948140", "15065858 18 18186807980638291370", "15247644 1 12895078406010184652", "15347590 135 11169912750596379189", "15890870 6 18060703888216186846", "16728433 110 16343702150146824712", "1754911 235 18410576197560716680", "20105231 36 13902195868448519780", "20156587 128 18334013853255873498", "21102433 48 14405188340194757164", "21362267 2 18341607179479803512", "21362267 313 17313377882373372904", "21895431 317 14333130732454197765", "232437 2 12463572864180644680", "23378982 89 16626043348800934449", "23399689 5 18335139762534002557", "23528940 14 11167933668205368597", "23576562 1 18338226185829867877", "335352 9 17346881143426204010", "395649 100 18339648949006600434", "4353968 344 15410892934908984681", "4760202 170 18408884061624307592", "5028188 123 18333449872225769603", "5381727 24 9367344829917443372", "59521270 166 18335420175529866247", "59584819 82 14476955719182039837", "67123 10 17775011198508054130", "9663363 56 17676209086649207683", "9962374 69 14548729621095782161" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 82532, 10, -2 }, { 5846, 10, -2 }, { 232, 10, -2 }, { 171, 10, -2 }, { 7605, 10, -2 }, { 29, 10, -2 }, { 44, 10, -2 }, { 3658, 10, -2 }, { -2814, 10, -2 }, { -659, 10, -2 }, { -135, 10, -2 }, { -276, 10, -2 }, { 11, 10, -2 }, { 246, 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 { 1787129, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 4577, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.09.21" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 2, 66, 50, 19, 40, 53, 47, 56, 35, 61, 68, 29, 18, 43, 69, 60, 46, 58, 74, 52, 77, 55, 73, 30, 37, 49, 41, 22, 75, 64, 24, 31, 65, 34, 26, 51, 36, 25, 23, 57, 48, 63, 78, 16, 59, 38, 27, 44, 42, 70, 72, 8, 45, 71, 21, 28, 62, 54, 39, 11, 13, 14, 33, 67, 10, 4, 76, 9, 32, 5, 3, 7, 17, 6, 15, 12, 1, 20 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "57", "1 -0.08", "10 -0.57", "11 -0.55", "12 -0.57", "13 -0.1", "14 -0.2", "15 -0.2", "16 0.63", "17 0.27", "18 0.27", "19 0.27", "2 -0.34", "20 0.27", "21 0.41", "22 0.27", "23 -0.14", "25 0.44", "26 -0.14", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.34", "30 0.12", "31 1.16", "32 0.23", "33 0.3", "34 -0.15", "35 0.31", "36 0.54", "37 -0.15", "39 0.09", "4 -0.34", "40 -0.15", "41 -0.15", "42 -0.15", "43 -0.15", "44 0.1", "45 0.1", "46 0.1", "47 0.1", "48 0.1", "5 -0.57", "6 -0.57", "61 0.37", "65 0.15", "66 0.15", "67 0.15", "68 0.37", "69 0.15", "7 -0.81", "70 0.15", "71 0.15", "72 0.15", "73 0.15", "74 0.15", "8 -0.81", "9 -0.49" } }, { 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 { 128, 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 { "12", "1 11 donor", "1 12 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 cation", "1 8 cation", "1 9 donor", "5 1 10 25 32 33 rings", "6 12 32 33 34 35 37 rings", "6 23 26 27 28 29 30 rings", "6 38 39 40 41 42 43 rings", "6 7 8 17 18 19 20 rings" } } }, count { heavy-atom 43, 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 9 } } }