PC-Compounds ::= { { id { id cid 11840063 }, 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 }, element { o, o, o, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 13, 14, 14, 15, 16, 16, 17, 18, 18, 18, 19, 20, 20, 21, 21, 22, 23, 23, 24, 24, 24, 25, 25, 25, 26, 26, 27 }, aid2 { 12, 17, 27, 15, 6, 12, 39, 13, 15, 40, 7, 8, 28, 9, 29, 30, 10, 31, 32, 11, 33, 34, 11, 35, 36, 37, 38, 13, 14, 17, 41, 16, 19, 21, 23, 19, 20, 24, 42, 22, 25, 22, 43, 44, 26, 45, 46, 47, 48, 49, 50, 51, 27, 52, 53 }, order { double, 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, double, single, single, single, double, single, double, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single } }, stereo { planar { left 13, ltop 5, lbottom 12, right 14, rtop 17, rbottom 41, parity same, type planar } }, 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 }, conformers { { x { { -21242, 10, -4 }, { 13266, 10, -4 }, { -428, 10, -3 }, { -28212, 10, -4 }, { 3623, 10, -4 }, { -40195, 10, -4 }, { -37219, 10, -4 }, { -51234, 10, -4 }, { -34335, 10, -4 }, { -48327, 10, -4 }, { -45509, 10, -4 }, { -19628, 10, -4 }, { -7719, 10, -4 }, { -8994, 10, -4 }, { 4638, 10, -4 }, { 17836, 10, -4 }, { 1358, 10, -4 }, { 41508, 10, -4 }, { 29123, 10, -4 }, { 42324, 10, -4 }, { 18371, 10, -4 }, { 30756, 10, -4 }, { 838, 10, -4 }, { 53757, 10, -4 }, { 5547, 10, -3 }, { 13414, 10, -4 }, { 20613, 10, -4 }, { -43738, 10, -4 }, { -28833, 10, -4 }, { -45939, 10, -4 }, { -60723, 10, -4 }, { -52614, 10, -4 }, { -24844, 10, -4 }, { -33115, 10, -4 }, { -56904, 10, -4 }, { -39772, 10, -4 }, { -42804, 10, -4 }, { -54641, 10, -4 }, { -25753, 10, -4 }, { 11383, 10, -4 }, { -18424, 10, -4 }, { 2881, 10, -3 }, { 9448, 10, -4 }, { 31211, 10, -4 }, { -7443, 10, -4 }, { 58768, 10, -4 }, { 60702, 10, -4 }, { 51389, 10, -4 }, { 62245, 10, -4 }, { 54372, 10, -4 }, { 60084, 10, -4 }, { 16809, 10, -4 }, { 30558, 10, -4 } }, y { { -493, 10, -3 }, { -29837, 10, -4 }, { 14578, 10, -4 }, { -1277, 10, -4 }, { -6221, 10, -4 }, { 6105, 10, -4 }, { 21066, 10, -4 }, { 3625, 10, -4 }, { 27798, 10, -4 }, { 10386, 10, -4 }, { 25282, 10, -4 }, { -624, 10, -3 }, { -13437, 10, -4 }, { -26664, 10, -4 }, { 7411, 10, -4 }, { 13473, 10, -4 }, { -34951, 10, -4 }, { 11267, 10, -4 }, { 5572, 10, -4 }, { 24732, 10, -4 }, { 2681, 10, -3 }, { 32504, 10, -4 }, { -48468, 10, -4 }, { 2752, 10, -4 }, { 3105, 10, -3 }, { -52033, 10, -4 }, { -40351, 10, -4 }, { 2383, 10, -4 }, { 22738, 10, -4 }, { 25956, 10, -4 }, { 7505, 10, -4 }, { -7139, 10, -4 }, { 24075, 10, -4 }, { 38584, 10, -4 }, { 9038, 10, -4 }, { 5565, 10, -4 }, { 29656, 10, -4 }, { 30354, 10, -4 }, { -2414, 10, -4 }, { -11259, 10, -4 }, { -31526, 10, -4 }, { -4817, 10, -4 }, { 32974, 10, -4 }, { 43006, 10, -4 }, { -55073, 10, -4 }, { 2396, 10, -4 }, { 6607, 10, -4 }, { -7581, 10, -4 }, { 30434, 10, -4 }, { 41665, 10, -4 }, { 26171, 10, -4 }, { -61883, 10, -4 }, { -37953, 10, -4 } }, z { { 23876, 10, -4 }, { -5092, 10, -4 }, { 10392, 10, -4 }, { 2095, 10, -4 }, { 3625, 10, -4 }, { 5413, 10, -4 }, { 6879, 10, -4 }, { -4922, 10, -4 }, { -6539, 10, -4 }, { -18322, 10, -4 }, { -16618, 10, -4 }, { 1176, 10, -3 }, { 616, 10, -3 }, { 4041, 10, -4 }, { 5913, 10, -4 }, { 2765, 10, -4 }, { -1287, 10, -4 }, { 465, 10, -4 }, { 3422, 10, -4 }, { -3081, 10, -4 }, { -714, 10, -4 }, { -367, 10, -3 }, { -3211, 10, -4 }, { 1163, 10, -4 }, { -629, 10, -3 }, { -8637, 10, -4 }, { -9586, 10, -4 }, { 15107, 10, -4 }, { 13722, 10, -4 }, { 11416, 10, -4 }, { -1005, 10, -4 }, { -6509, 10, -4 }, { -10585, 10, -4 }, { -5035, 10, -4 }, { -25012, 10, -4 }, { -23196, 10, -4 }, { -26294, 10, -4 }, { -13267, 10, -4 }, { -7697, 10, -4 }, { -523, 10, -4 }, { 6462, 10, -4 }, { 6545, 10, -4 }, { -1271, 10, -4 }, { -6428, 10, -4 }, { -104, 10, -3 }, { -8566, 10, -4 }, { 8697, 10, -4 }, { 3935, 10, -4 }, { 2288, 10, -4 }, { -8773, 10, -4 }, { -14936, 10, -4 }, { -11497, 10, -4 }, { -13054, 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 "00B4AA3F00000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 601868, 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 { 40599, 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 { "10556698 54 16742801531434266533", "10940486 97 18119251916285911196", "11014199 57 17257658249266028988", "11045515 52 17039786738524497371", "11285246 1 17481680354374836263", "11297750 10 17755907136025087779", "11488393 25 18119241770770596272", "12788726 201 17687169203523991898", "133893 2 17985563160177664003", "13590594 115 17186451140194096985", "13642711 20 18339926987518240998", "13690498 29 17617120422031055380", "138480 1 17907305355693748034", "13911987 19 18340494468694190433", "14117953 113 18339357449813110494", "14508225 48 17404018128462936543", "14713325 29 18262520424410007795", "15403338 16 17170379725102889562", "15439362 3 18266739074163093021", "15775530 1 17972068940165039291", "16628084 112 18123466348175903062", "167882 2 18339081488677647850", "20771845 165 18334584542265790844", "20775438 99 16822731607061926588", "21033648 144 18186801404769274853", "21033648 29 18270959167141748480", "21344244 246 18341041913762880407", "23559900 14 18266741268796182602", "26353 1 17478044956737665407", "266924 87 18196372520102342944", "3298306 158 18410016511555892438", "376196 1 18114447994985305833", "38695281 34 18411134740735533834", "4017518 198 18201994410009828470", "4280585 95 17473812936366564379", "4409770 3 18122908895510380387", "44249763 50 18050565450595084508", "46194498 28 18119795938412651013", "5085150 59 18340472423016898370", "532947 4 18268719320358729582", "6608658 132 16676703831484698652", "6669772 16 18342745125824711030", "6898599 12 17976267047385031388", "7399639 24 18263666072645101339", "9981440 41 18410293635772794321" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 52808, 10, -2 }, { 1049, 10, -2 }, { 662, 10, -2 }, { 128, 10, -2 }, { 4, 10, -2 }, { 1036, 10, -2 }, { -8, 10, -2 }, { -1293, 10, -2 }, { 319, 10, -2 }, { 441, 10, -2 }, { 263, 10, -2 }, { -149, 10, -2 }, { -11, 10, -2 }, { 119, 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 { 1127389, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2917, 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, 71, 63, 65, 59, 19, 35, 28, 67, 54, 61, 38, 58, 23, 78, 62, 44, 6, 52, 72, 57, 15, 69, 22, 34, 47, 50, 49, 74, 9, 43, 64, 48, 4, 16, 24, 70, 10, 45, 79, 33, 66, 3, 53, 51, 77, 5, 32, 75, 73, 76, 40, 11, 55, 8, 30, 12, 36, 29, 39, 20, 31, 14, 21, 60, 27, 42, 68, 56, 13, 25, 41, 26, 7, 37, 18, 17, 1, 46 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "31", "1 -0.57", "12 0.62", "13 0.12", "14 -0.11", "15 0.54", "16 0.09", "17 0.09", "18 -0.14", "19 -0.15", "2 -0.28", "20 -0.14", "21 -0.15", "22 -0.15", "23 -0.15", "24 0.14", "25 0.14", "26 -0.15", "27 -0.01", "3 -0.57", "39 0.37", "4 -0.73", "40 0.37", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "5 -0.54", "52 0.15", "53 0.15", "6 0.3" } }, { 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 { 82, 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 { "8", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 donor", "1 5 donor", "5 2 17 23 26 27 rings", "6 16 18 19 20 21 22 rings", "6 6 7 8 9 10 11 rings" } } }, count { heavy-atom 27, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 4 } } }