PC-Compounds ::= { { id { id cid 24792600 }, 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 }, element { f, f, f, 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, 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, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 16, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 21, 22, 22, 22, 23, 23, 23, 24, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29, 29, 30 }, aid2 { 31, 31, 31, 11, 16, 46, 17, 20, 55, 15, 23, 56, 8, 9, 10, 32, 11, 33, 34, 12, 35, 36, 13, 37, 38, 15, 39, 14, 40, 41, 14, 42, 43, 44, 45, 47, 48, 17, 49, 50, 18, 51, 19, 52, 53, 21, 22, 54, 24, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 25, 68, 69, 26, 27, 28, 70, 29, 71, 30, 31, 30, 72, 73 }, order { 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, 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, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 11, above 4, top 15, bottom 8, below 39, parity counterclockwise, type tetrahedral }, tetrahedral { center 17, above 5, top 18, bottom 16, below 51, 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, 69, 70, 71, 72, 73 }, conformers { { x { { 75199, 10, -4 }, { 55111, 10, -4 }, { 66332, 10, -4 }, { -21758, 10, -4 }, { 3596, 10, -4 }, { -21028, 10, -4 }, { -51243, 10, -4 }, { -41139, 10, -4 }, { -64975, 10, -4 }, { -52262, 10, -4 }, { -26884, 10, -4 }, { -75392, 10, -4 }, { -62698, 10, -4 }, { -76314, 10, -4 }, { -16772, 10, -4 }, { -10754, 10, -4 }, { -8022, 10, -4 }, { -20215, 10, -4 }, { -18145, 10, -4 }, { 15917, 10, -4 }, { -30799, 10, -4 }, { -14638, 10, -4 }, { -11687, 10, -4 }, { 28093, 10, -4 }, { 40939, 10, -4 }, { 4612, 10, -3 }, { 47641, 10, -4 }, { 58003, 10, -4 }, { 59524, 10, -4 }, { 64706, 10, -4 }, { 63542, 10, -4 }, { -47875, 10, -4 }, { -40666, 10, -4 }, { -4488, 10, -3 }, { -68385, 10, -4 }, { -64215, 10, -4 }, { -42708, 10, -4 }, { -54835, 10, -4 }, { -27613, 10, -4 }, { -72784, 10, -4 }, { -85181, 10, -4 }, { -636, 10, -2 }, { -59351, 10, -4 }, { -80308, 10, -4 }, { -83364, 10, -4 }, { -18856, 10, -4 }, { -1562, 10, -3 }, { -6921, 10, -4 }, { -1842, 10, -4 }, { -1299, 10, -3 }, { -5929, 10, -4 }, { -2877, 10, -3 }, { -23123, 10, -4 }, { -9978, 10, -4 }, { 2862, 10, -4 }, { -21644, 10, -4 }, { 16798, 10, -4 }, { 16188, 10, -4 }, { -33272, 10, -4 }, { -294, 10, -2 }, { -39385, 10, -4 }, { -14019, 10, -4 }, { -493, 10, -3 }, { -22187, 10, -4 }, { -11109, 10, -4 }, { -1656, 10, -4 }, { -15127, 10, -4 }, { 28409, 10, -4 }, { 27339, 10, -4 }, { 40903, 10, -4 }, { 43694, 10, -4 }, { 64739, 10, -4 }, { 73971, 10, -4 } }, y { { -19626, 10, -4 }, { -26964, 10, -4 }, { -17692, 10, -4 }, { -5142, 10, -4 }, { 18831, 10, -4 }, { -41753, 10, -4 }, { -9188, 10, -4 }, { -20238, 10, -4 }, { -12634, 10, -4 }, { -6766, 10, -4 }, { -1771, 10, -3 }, { -1983, 10, -4 }, { 3877, 10, -4 }, { 462, 10, -4 }, { -28816, 10, -4 }, { -185, 10, -4 }, { 14773, 10, -4 }, { 23555, 10, -4 }, { 38773, 10, -4 }, { 14336, 10, -4 }, { 462, 10, -2 }, { 42643, 10, -4 }, { -52231, 10, -4 }, { 18498, 10, -4 }, { 13699, 10, -4 }, { 1201, 10, -4 }, { 21761, 10, -4 }, { -3234, 10, -4 }, { 17326, 10, -4 }, { 4829, 10, -4 }, { -16599, 10, -4 }, { 124, 10, -4 }, { -2173, 10, -3 }, { -29681, 10, -4 }, { -2233, 10, -3 }, { -13635, 10, -4 }, { -3337, 10, -4 }, { -16108, 10, -4 }, { -17221, 10, -4 }, { 7389, 10, -4 }, { -5069, 10, -4 }, { 4899, 10, -4 }, { 13589, 10, -4 }, { -8496, 10, -4 }, { 861, 10, -3 }, { -6054, 10, -4 }, { -29516, 10, -4 }, { -26552, 10, -4 }, { -6101, 10, -4 }, { -1517, 10, -4 }, { 1621, 10, -3 }, { 20526, 10, -4 }, { 21546, 10, -4 }, { 4206, 10, -3 }, { 15195, 10, -4 }, { -41282, 10, -4 }, { 18694, 10, -4 }, { 3458, 10, -4 }, { 43849, 10, -4 }, { 57039, 10, -4 }, { 43468, 10, -4 }, { 5353, 10, -3 }, { 38565, 10, -4 }, { 38998, 10, -4 }, { -53247, 10, -4 }, { -50346, 10, -4 }, { -61819, 10, -4 }, { 29421, 10, -4 }, { 14502, 10, -4 }, { -5111, 10, -4 }, { 31509, 10, -4 }, { 23602, 10, -4 }, { 155, 10, -3 } }, z { { 271, 10, -3 }, { -897, 10, -4 }, { -17052, 10, -4 }, { 6937, 10, -4 }, { -6789, 10, -4 }, { -29, 10, -3 }, { 3951, 10, -4 }, { 6974, 10, -4 }, { 987, 10, -3 }, { -1117, 10, -3 }, { 1685, 10, -4 }, { 6521, 10, -4 }, { -14482, 10, -4 }, { -8509, 10, -4 }, { 4962, 10, -4 }, { -1282, 10, -4 }, { 1181, 10, -4 }, { -2375, 10, -4 }, { -713, 10, -4 }, { -53, 10, -3 }, { -5109, 10, -4 }, { 13661, 10, -4 }, { 3556, 10, -4 }, { -879, 10, -3 }, { -2516, 10, -4 }, { -5915, 10, -4 }, { 6683, 10, -4 }, { -112, 10, -4 }, { 12486, 10, -4 }, { 9089, 10, -4 }, { -3736, 10, -4 }, { 8699, 10, -4 }, { 17849, 10, -4 }, { 2807, 10, -4 }, { 6018, 10, -4 }, { 20763, 10, -4 }, { -1527, 10, -3 }, { -16319, 10, -4 }, { -9253, 10, -4 }, { 11592, 10, -4 }, { 10359, 10, -4 }, { -25356, 10, -4 }, { -10629, 10, -4 }, { -13423, 10, -4 }, { -10496, 10, -4 }, { 16659, 10, -4 }, { 1586, 10, -3 }, { 744, 10, -4 }, { 924, 10, -4 }, { -11954, 10, -4 }, { 11863, 10, -4 }, { 3803, 10, -4 }, { -12781, 10, -4 }, { -7254, 10, -4 }, { -16282, 10, -4 }, { -10455, 10, -4 }, { 9507, 10, -4 }, { 653, 10, -4 }, { -15515, 10, -4 }, { -4389, 10, -4 }, { 112, 10, -3 }, { 14709, 10, -4 }, { 16635, 10, -4 }, { 20708, 10, -4 }, { 14442, 10, -4 }, { -408, 10, -4 }, { -447, 10, -4 }, { -9873, 10, -4 }, { -18991, 10, -4 }, { -13069, 10, -4 }, { 9424, 10, -4 }, { 19653, 10, -4 }, { 13718, 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 "017A4E1800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 321525, 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 { 45671, 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 { "12440605 4 18051139095158517553", "12760667 363 18412825793903542565", "12788726 201 18335128783389156625", "13533116 47 18271806852420893216", "15064986 266 18412547583255444916", "15131766 46 15910770665695617680", "15183329 4 17894345583930251189", "15927050 60 17907862799704947661", "19315958 150 18339926029967302072", "19958102 18 18333723598458713893", "21792938 79 16198433637559212512", "23559900 14 18199462354462182409", "3383291 50 18409444786926516483" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 6012, 10, -1 }, { 2157, 10, -2 }, { 577, 10, -2 }, { 113, 10, -2 }, { 1128, 10, -2 }, { 62, 10, -2 }, { 7, 10, -2 }, { 814, 10, -2 }, { 9, 10, -1 }, { -247, 10, -2 }, { -76, 10, -2 }, { -19, 10, -2 }, { -24, 10, -2 }, { 19, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1198793, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3579, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 58, 67, 71, 59, 45, 94, 35, 44, 22, 108, 90, 47, 74, 106, 72, 70, 86, 63, 37, 80, 23, 52, 12, 96, 95, 100, 68, 92, 60, 28, 24, 31, 83, 26, 64, 107, 10, 49, 101, 97, 62, 25, 87, 27, 85, 81, 102, 82, 38, 48, 91, 73, 42, 7, 105, 98, 88, 39, 40, 11, 55, 46, 78, 57, 103, 2, 110, 9, 36, 99, 111, 29, 21, 17, 50, 43, 84, 93, 109, 32, 41, 15, 54, 61, 33, 76, 66, 104, 79, 77, 6, 56, 16, 65, 53, 19, 30, 89, 69, 14, 20, 8, 75, 34, 18, 5, 51, 4, 13, 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 { "27", "1 -0.34", "11 0.27", "15 0.27", "16 0.27", "17 0.27", "2 -0.34", "20 0.27", "23 0.27", "24 0.14", "25 -0.14", "26 -0.15", "27 -0.15", "28 -0.14", "29 -0.15", "3 -0.34", "30 -0.15", "31 1.16", "4 -0.9", "46 0.36", "5 -0.9", "55 0.36", "56 0.36", "6 -0.9", "70 0.15", "71 0.15", "72 0.15", "73 0.15" } }, { 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 { 152, 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 4 cation", "1 4 donor", "1 5 cation", "1 5 donor", "1 6 cation", "1 6 donor", "3 19 21 22 hydrophobe", "6 25 26 27 28 29 30 rings", "6 7 9 10 12 13 14 rings" } } }, count { heavy-atom 31, atom-chiral 2, atom-chiral-def 2, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }