PC-Compounds ::= { { id { id cid 3235919 }, 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 }, element { s, o, o, o, o, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 13, 13, 14, 14, 15, 15, 16, 17, 18, 18, 19, 19, 19, 20, 20, 21, 21, 23, 23, 24, 24, 25, 26, 26, 26, 27, 27, 27 }, aid2 { 12, 19, 11, 22, 26, 17, 22, 7, 11, 12, 17, 29, 10, 12, 10, 11, 13, 14, 15, 28, 16, 30, 16, 31, 32, 18, 20, 21, 22, 33, 34, 23, 35, 24, 36, 25, 37, 25, 38, 39, 27, 40, 41, 42, 43, 44 }, order { single, single, double, single, single, double, double, single, single, single, single, single, single, double, single, single, double, double, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, 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 }, conformers { { x { { 2388, 10, -4 }, { -17472, 10, -4 }, { 13284, 10, -4 }, { 9449, 10, -4 }, { 21593, 10, -4 }, { -8978, 10, -4 }, { 357, 10, -3 }, { -22671, 10, -4 }, { -32197, 10, -4 }, { -33488, 10, -4 }, { -18939, 10, -4 }, { -11146, 10, -4 }, { -43186, 10, -4 }, { -4602, 10, -3 }, { -55597, 10, -4 }, { -57017, 10, -4 }, { 12024, 10, -4 }, { 25164, 10, -4 }, { 2637, 10, -4 }, { 31729, 10, -4 }, { 30355, 10, -4 }, { 13646, 10, -4 }, { 44057, 10, -4 }, { 42683, 10, -4 }, { 49534, 10, -4 }, { 23171, 10, -4 }, { 21425, 10, -4 }, { -42276, 10, -4 }, { 5387, 10, -4 }, { -473, 10, -2 }, { -64169, 10, -4 }, { -66694, 10, -4 }, { 4283, 10, -4 }, { -6907, 10, -4 }, { 27575, 10, -4 }, { 25503, 10, -4 }, { 49389, 10, -4 }, { 46989, 10, -4 }, { 59141, 10, -4 }, { 33163, 10, -4 }, { 21947, 10, -4 }, { 2884, 10, -3 }, { 22443, 10, -4 }, { 1141, 10, -3 } }, y { { 13263, 10, -4 }, { -29615, 10, -4 }, { 45553, 10, -4 }, { -9524, 10, -4 }, { 35922, 10, -4 }, { -9434, 10, -4 }, { -15008, 10, -4 }, { 9685, 10, -4 }, { -11364, 10, -4 }, { 2101, 10, -4 }, { -17849, 10, -4 }, { 3855, 10, -4 }, { -18586, 10, -4 }, { 8217, 10, -4 }, { -1233, 10, -3 }, { 1046, 10, -4 }, { -1466, 10, -3 }, { -21331, 10, -4 }, { 26148, 10, -4 }, { -26451, 10, -4 }, { -22179, 10, -4 }, { 36129, 10, -4 }, { -32712, 10, -4 }, { -28439, 10, -4 }, { -33706, 10, -4 }, { 55863, 10, -4 }, { 65408, 10, -4 }, { -29018, 10, -4 }, { -19751, 10, -4 }, { 18647, 10, -4 }, { -17885, 10, -4 }, { 5904, 10, -4 }, { 21536, 10, -4 }, { 31498, 10, -4 }, { -25804, 10, -4 }, { -17928, 10, -4 }, { -36821, 10, -4 }, { -29149, 10, -4 }, { -38567, 10, -4 }, { 5138, 10, -3 }, { 61272, 10, -4 }, { 73436, 10, -4 }, { 60106, 10, -4 }, { 69834, 10, -4 } }, z { { 14655, 10, -4 }, { -2816, 10, -4 }, { -5318, 10, -4 }, { -152, 10, -2 }, { 13894, 10, -4 }, { 5194, 10, -4 }, { 6509, 10, -4 }, { 7644, 10, -4 }, { -891, 10, -4 }, { 2812, 10, -4 }, { 325, 10, -4 }, { 8642, 10, -4 }, { -5656, 10, -4 }, { 1656, 10, -4 }, { -6742, 10, -4 }, { -3095, 10, -4 }, { -4341, 10, -4 }, { -2382, 10, -4 }, { 2039, 10, -4 }, { -13375, 10, -4 }, { 10363, 10, -4 }, { 4599, 10, -4 }, { -11536, 10, -4 }, { 12203, 10, -4 }, { 1254, 10, -4 }, { -441, 10, -3 }, { -1603, 10, -3 }, { -8548, 10, -4 }, { 15284, 10, -4 }, { 4457, 10, -4 }, { -10435, 10, -4 }, { -3949, 10, -4 }, { -7748, 10, -4 }, { 209, 10, -3 }, { -23387, 10, -4 }, { 19086, 10, -4 }, { -20059, 10, -4 }, { 2215, 10, -3 }, { 2685, 10, -4 }, { -477, 10, -3 }, { 504, 10, -3 }, { -15645, 10, -4 }, { -25557, 10, -4 }, { -1591, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "0031604F00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 655835, 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 { 35552, 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 { "10050765 1 18339079406720971427", "102385 1 18194967563818322171", "107951 10 17404030708691048948", "11045515 52 18267024942511234192", "11833330 49 18195809565784979954", "12166972 35 18114751429839715759", "12236239 1 17969788479602336899", "12788726 201 17901106313257293514", "13257819 37 17401210465618449053", "133893 2 18198644270160041697", "13540713 4 18042405902159575995", "13540713 5 18059299868228728659", "13941206 138 17688874558969674692", "14114211 68 18050579731418781505", "14508225 48 18270394971551994631", "14955137 171 18123496920100269027", "15163728 17 17831305260940728325", "15198563 99 18050849914293371380", "15439362 3 18337388361399514505", "15463212 79 17110710723179282856", "15775530 1 18118417369358417667", "15878777 1 15527653737177858696", "15961568 22 18411416194907132666", "167882 2 18339078319297511201", "1813 80 18342172211547188667", "20600515 1 17844256129062239137", "20642791 239 18266481921569848602", "21033650 10 17615436678850580422", "21133665 82 17907017628157914180", "21304303 282 16967420727148317356", "22849339 104 16825325909074675684", "23366157 5 18336823212168948203", "23402539 116 18057597673188320215", "23559900 14 18342448253759710403", "23576562 1 18338223887742543781", "23929065 36 17832688090444679986", "24771750 20 18048043148960015092", "255183 313 17408541545354241705", "3298306 158 17912083064122955008", "345986 75 17607228875619147346", "4017518 198 17984419922421926376", "4058900 60 17976269250302223100", "4394409 98 17973461072684705308", "4409770 3 17616526268333158528", "469060 322 18053118228461745739", "9981440 41 17760082221818277217" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 52108, 10, -2 }, { 102, 10, -1 }, { 805, 10, -2 }, { 129, 10, -2 }, { 624, 10, -2 }, { 2148, 10, -2 }, { 5, 10, -2 }, { -1236, 10, -2 }, { 152, 10, -2 }, { -1079, 10, -2 }, { 316, 10, -2 }, { -1, 10, 0 }, { 43, 10, -2 }, { -81, 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 { 1107408, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2907, 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, 57, 32, 46, 56, 30, 26, 52, 13, 62, 59, 39, 55, 40, 65, 7, 60, 64, 25, 24, 50, 34, 54, 20, 51, 70, 31, 42, 66, 12, 38, 23, 21, 41, 44, 45, 22, 67, 5, 61, 14, 11, 37, 16, 35, 58, 69, 19, 63, 33, 15, 28, 43, 29, 49, 48, 36, 10, 68, 27, 17, 53, 6, 47, 3, 9, 8, 2, 18, 4 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "36", "1 -0.37", "10 0.18", "11 0.54", "12 0.65", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 0.54", "18 0.09", "19 0.29", "2 -0.57", "20 -0.15", "21 -0.15", "22 0.66", "23 -0.15", "24 -0.15", "25 -0.15", "26 0.28", "28 0.15", "29 0.37", "3 -0.43", "30 0.15", "31 0.15", "32 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.57", "5 -0.57", "6 -0.12", "7 -0.43", "8 -0.63", "9 0.09" } }, { 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 { 8, 10, 0 } }, { 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 { "7", "1 2 acceptor", "1 4 acceptor", "1 5 acceptor", "1 7 donor", "6 18 20 21 23 24 25 rings", "6 6 8 9 10 11 12 rings", "6 9 10 13 14 15 16 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 } } }