PC-Compound ::= { id { id cid 749798 }, 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 }, element { n, n, 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, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 2, 2, 2, 3, 3, 4, 4, 4, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 10, 10, 11, 11, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 18, 19, 19, 20, 20, 21, 21, 21, 22, 22, 22, 23 }, aid2 { 6, 8, 9, 7, 13, 14, 9, 18, 12, 21, 22, 24, 7, 25, 26, 27, 28, 10, 29, 30, 11, 15, 16, 12, 24, 17, 31, 32, 33, 34, 35, 36, 19, 37, 20, 38, 18, 39, 40, 23, 41, 23, 42, 43, 44, 45, 46, 47, 48, 49 }, order { single, single, single, single, single, single, double, single, single, single, single, triple, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, double, single, double, single, 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, 45, 46, 47, 48, 49 }, conformers { { x { { -33, 10, -2 }, { -22577, 10, -4 }, { 377, 10, -3 }, { 43928, 10, -4 }, { 2565, 10, -3 }, { -7672, 10, -4 }, { -18308, 10, -4 }, { -983, 10, -3 }, { 7099, 10, -4 }, { -21309, 10, -4 }, { 20221, 10, -4 }, { 3038, 10, -3 }, { -32963, 10, -4 }, { -11174, 10, -4 }, { -3407, 10, -3 }, { -19058, 10, -4 }, { 27248, 10, -4 }, { 13912, 10, -4 }, { -44734, 10, -4 }, { -29721, 10, -4 }, { 53604, 10, -4 }, { 48238, 10, -4 }, { -42559, 10, -4 }, { 23226, 10, -4 }, { -11558, 10, -4 }, { 1158, 10, -4 }, { -14525, 10, -4 }, { -27072, 10, -4 }, { -13382, 10, -4 }, { -2571, 10, -4 }, { -36577, 10, -4 }, { -41644, 10, -4 }, { -29388, 10, -4 }, { -14601, 10, -4 }, { -5362, 10, -4 }, { -4553, 10, -4 }, { -35949, 10, -4 }, { -9109, 10, -4 }, { 34869, 10, -4 }, { 10937, 10, -4 }, { -54738, 10, -4 }, { -28029, 10, -4 }, { 62834, 10, -4 }, { 49677, 10, -4 }, { 56226, 10, -4 }, { 50315, 10, -4 }, { 57481, 10, -4 }, { 40852, 10, -4 }, { -50865, 10, -4 } }, y { { 3047, 10, -4 }, { 34088, 10, -4 }, { -4414, 10, -4 }, { -4268, 10, -4 }, { 6698, 10, -4 }, { 1671, 10, -3 }, { 20134, 10, -4 }, { -711, 10, -3 }, { -71, 10, -3 }, { -1367, 10, -3 }, { -496, 10, -4 }, { -4255, 10, -4 }, { 36952, 10, -4 }, { 43062, 10, -4 }, { -8277, 10, -4 }, { -25072, 10, -4 }, { -8093, 10, -4 }, { -8003, 10, -4 }, { -14373, 10, -4 }, { -31168, 10, -4 }, { 4024, 10, -4 }, { -1247, 10, -3 }, { -25819, 10, -4 }, { 3486, 10, -4 }, { 18707, 10, -4 }, { 231, 10, -2 }, { 17974, 10, -4 }, { 13816, 10, -4 }, { -2659, 10, -4 }, { -14732, 10, -4 }, { 47241, 10, -4 }, { 30436, 10, -4 }, { 35604, 10, -4 }, { 53445, 10, -4 }, { 40715, 10, -4 }, { 43057, 10, -4 }, { 498, 10, -4 }, { -29346, 10, -4 }, { -11154, 10, -4 }, { -10927, 10, -4 }, { -10236, 10, -4 }, { -40083, 10, -4 }, { 4985, 10, -4 }, { 14125, 10, -4 }, { -302, 10, -4 }, { -6302, 10, -4 }, { -17752, 10, -4 }, { -20112, 10, -4 }, { -30573, 10, -4 } }, z { { 6782, 10, -4 }, { -1496, 10, -4 }, { -14517, 10, -4 }, { -1933, 10, -4 }, { 2705, 10, -3 }, { 7834, 10, -4 }, { -2463, 10, -4 }, { 15102, 10, -4 }, { -1883, 10, -4 }, { 7985, 10, -4 }, { 276, 10, -3 }, { -5959, 10, -4 }, { -11385, 10, -4 }, { -3314, 10, -4 }, { 9092, 10, -4 }, { 363, 10, -4 }, { -18952, 10, -4 }, { -22704, 10, -4 }, { 2483, 10, -4 }, { -6247, 10, -4 }, { -8806, 10, -4 }, { 9195, 10, -4 }, { -5188, 10, -4 }, { 16202, 10, -4 }, { 17905, 10, -4 }, { 6773, 10, -4 }, { -12548, 10, -4 }, { -1099, 10, -4 }, { 24489, 10, -4 }, { 18249, 10, -4 }, { -10314, 10, -4 }, { -9869, 10, -4 }, { -21659, 10, -4 }, { -4212, 10, -4 }, { -12307, 10, -4 }, { 5397, 10, -4 }, { 15217, 10, -4 }, { -523, 10, -4 }, { -26039, 10, -4 }, { -3272, 10, -3 }, { 3349, 10, -4 }, { -12214, 10, -4 }, { -2982, 10, -4 }, { -10404, 10, -4 }, { -18516, 10, -4 }, { 17995, 10, -4 }, { 6596, 10, -4 }, { 11868, 10, -4 }, { -10323, 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 "000B70E600000006" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1044348, 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 { 30447, 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 { "11582403 64 16691541332493974985", "11833330 49 18408328795672554461", "12160290 23 18048912652156676489", "12293681 25 17630328532391380814", "12633257 1 17632030705309152082", "12788726 201 18260265256850949323", "133893 2 17618529991363133609", "13583140 156 18058431146278531450", "13681431 1 17905896121294915273", "13899415 180 18196078053318852751", "16752209 62 18260260828876934187", "17357779 13 18202559605586690365", "1813 80 18267602367010897083", "20600515 1 18197795473042879011", "20693207 138 17486244165085165990", "21285901 2 18201174178160469951", "21304303 282 17903891406512565629", "2132832 1 17968384536787543612", "22182313 1 17703211997665198304", "23402539 116 18341614841115000295", "23419403 2 17703493485168069401", "23557571 272 18342741823326896385", "23559900 14 17417815109679651819", "4409770 3 18337946801773671869", "57100710 210 18410855456202810630", "6442390 28 17765455153245349465", "7471813 234 18187369886666486564", "81228 2 18340223941788882649" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 469, 10, 0 }, { 885, 10, -2 }, { 409, 10, -2 }, { 181, 10, -2 }, { 596, 10, -2 }, { 518, 10, -2 }, { 16, 10, -2 }, { -412, 10, -2 }, { -54, 10, -2 }, { -694, 10, -2 }, { -122, 10, -2 }, { 151, 10, -2 }, { -12, 10, -2 }, { 64, 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 { 974487, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2639, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 6, 110, 65, 83, 95, 102, 63, 68, 86, 14, 61, 35, 49, 98, 112, 10, 5, 79, 81, 71, 106, 104, 101, 59, 90, 99, 60, 9, 22, 32, 51, 24, 58, 74, 8, 19, 50, 41, 73, 17, 62, 36, 54, 3, 91, 94, 111, 66, 72, 40, 85, 89, 44, 84, 78, 76, 29, 25, 39, 92, 56, 27, 43, 55, 93, 11, 12, 87, 47, 52, 53, 48, 34, 75, 57, 108, 18, 107, 97, 20, 21, 100, 38, 105, 33, 15, 88, 23, 42, 80, 109, 13, 26, 69, 2, 77, 4, 64, 37, 7, 82, 1, 28, 67, 103, 46, 31, 70, 30, 96, 16, 45 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "31", "1 -0.84", "10 -0.14", "11 0.07", "12 0.1", "13 0.27", "14 0.27", "15 -0.15", "16 -0.15", "17 -0.15", "18 0.16", "19 -0.15", "2 -0.81", "20 -0.15", "21 0.37", "22 0.37", "23 -0.15", "24 0.48", "3 -0.62", "37 0.15", "38 0.15", "39 0.15", "4 -0.84", "40 0.15", "41 0.15", "42 0.15", "49 0.15", "5 -0.56", "6 0.37", "7 0.27", "8 0.51", "9 0.41" } }, { 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 { 7, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.02.08" }, value slist { "6", "1 2 cation", "1 4 cation", "1 5 acceptor", "3 1 3 9 cation", "6 10 15 16 19 20 23 rings", "6 3 9 11 12 17 18 rings" } } }, count { heavy-atom 24, 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 1 } }