PC-Compound ::= { id { id cid 9916633 }, 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, 75 }, element { cl, s, o, 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, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 5, 5, 6, 6, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 17, 17, 17, 18, 18, 18, 19, 20, 22, 22, 23, 24, 24, 25, 25, 26, 26, 27, 27, 29, 30, 30, 31, 31, 31, 32, 33, 33, 34, 34, 36, 36, 37, 38, 38, 38, 40, 40, 40, 41, 41, 41 }, aid2 { 35, 19, 21, 23, 40, 28, 32, 41, 39, 75, 39, 20, 21, 21, 28, 57, 24, 25, 31, 12, 13, 17, 42, 14, 43, 44, 15, 45, 46, 16, 47, 48, 16, 49, 50, 51, 52, 18, 53, 54, 19, 55, 56, 20, 22, 23, 26, 33, 28, 29, 27, 30, 32, 58, 29, 34, 59, 36, 38, 39, 60, 61, 35, 35, 62, 37, 63, 37, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74 }, order { single, single, single, single, single, double, single, single, single, single, double, 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, single, single, single, single, single, double, single, single, double, double, single, double, single, double, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, double, single, 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, 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, 75 }, conformers { { x { { -55812, 10, -4 }, { -6225, 10, -4 }, { -24923, 10, -4 }, { 25944, 10, -4 }, { -45511, 10, -4 }, { 51469, 10, -4 }, { 55883, 10, -4 }, { -2954, 10, -4 }, { 16959, 10, -4 }, { 50961, 10, -4 }, { -53235, 10, -4 }, { -63134, 10, -4 }, { -58511, 10, -4 }, { -77081, 10, -4 }, { -72467, 10, -4 }, { -82256, 10, -4 }, { -39507, 10, -4 }, { -33583, 10, -4 }, { -19943, 10, -4 }, { -16513, 10, -4 }, { 3442, 10, -4 }, { -25986, 10, -4 }, { -2993, 10, -3 }, { 41169, 10, -4 }, { 62409, 10, -4 }, { -3129, 10, -3 }, { 59203, 10, -4 }, { 27355, 10, -4 }, { 45447, 10, -4 }, { 75225, 10, -4 }, { 49766, 10, -4 }, { -40505, 10, -4 }, { -39147, 10, -4 }, { 69266, 10, -4 }, { -44433, 10, -4 }, { 85043, 10, -4 }, { 82131, 10, -4 }, { 78952, 10, -4 }, { 52758, 10, -4 }, { -1304, 10, -3 }, { -57397, 10, -4 }, { -522, 10, -2 }, { -5997, 10, -3 }, { -63709, 10, -4 }, { -58837, 10, -4 }, { -51685, 10, -4 }, { -8401, 10, -3 }, { -76805, 10, -4 }, { -71919, 10, -4 }, { -7616, 10, -3 }, { -83902, 10, -4 }, { -91961, 10, -4 }, { -40265, 10, -4 }, { -32765, 10, -4 }, { -39926, 10, -4 }, { -32979, 10, -4 }, { 19588, 10, -4 }, { -28274, 10, -4 }, { 39791, 10, -4 }, { 56028, 10, -4 }, { 39606, 10, -4 }, { -42168, 10, -4 }, { 67134, 10, -4 }, { 95163, 10, -4 }, { 89929, 10, -4 }, { 89802, 10, -4 }, { 76452, 10, -4 }, { 74481, 10, -4 }, { -5136, 10, -4 }, { -15177, 10, -4 }, { -9541, 10, -4 }, { -60454, 10, -4 }, { -55494, 10, -4 }, { -65506, 10, -4 }, { 53355, 10, -4 } }, y { { -45951, 10, -4 }, { 21473, 10, -4 }, { -16651, 10, -4 }, { -11678, 10, -4 }, { -28656, 10, -4 }, { -34718, 10, -4 }, { -25041, 10, -4 }, { -381, 10, -3 }, { 9733, 10, -4 }, { 366, 10, -4 }, { 28535, 10, -4 }, { 18439, 10, -4 }, { 34178, 10, -4 }, { 24461, 10, -4 }, { 40173, 10, -4 }, { 30137, 10, -4 }, { 22123, 10, -4 }, { 17596, 10, -4 }, { 11449, 10, -4 }, { -1507, 10, -4 }, { 7587, 10, -4 }, { -12241, 10, -4 }, { -19508, 10, -4 }, { 5843, 10, -4 }, { 7774, 10, -4 }, { -15404, 10, -4 }, { 18102, 10, -4 }, { 362, 10, -4 }, { 16628, 10, -4 }, { 6139, 10, -4 }, { -1135, 10, -3 }, { -25799, 10, -4 }, { -29901, 10, -4 }, { 27257, 10, -4 }, { -33048, 10, -4 }, { 15344, 10, -4 }, { 25748, 10, -4 }, { -4792, 10, -4 }, { -24082, 10, -4 }, { -2349, 10, -3 }, { -21819, 10, -4 }, { 36913, 10, -4 }, { 15122, 10, -4 }, { 9514, 10, -4 }, { 26236, 10, -4 }, { 41884, 10, -4 }, { 16812, 10, -4 }, { 32421, 10, -4 }, { 49043, 10, -4 }, { 43527, 10, -4 }, { 21941, 10, -4 }, { 34962, 10, -4 }, { 13641, 10, -4 }, { 29371, 10, -4 }, { 1014, 10, -3 }, { 2609, 10, -3 }, { 19477, 10, -4 }, { -9824, 10, -4 }, { 22955, 10, -4 }, { -10313, 10, -4 }, { -11754, 10, -4 }, { -35498, 10, -4 }, { 35412, 10, -4 }, { 14533, 10, -4 }, { 32785, 10, -4 }, { -4999, 10, -4 }, { -14651, 10, -4 }, { -3134, 10, -4 }, { -22403, 10, -4 }, { -34102, 10, -4 }, { -19167, 10, -4 }, { -2559, 10, -3 }, { -1107, 10, -3 }, { -23622, 10, -4 }, { -43193, 10, -4 } }, z { { -145, 10, -4 }, { -8062, 10, -4 }, { -27572, 10, -4 }, { -581, 10, -4 }, { 22182, 10, -4 }, { 1455, 10, -3 }, { -5566, 10, -4 }, { -3786, 10, -4 }, { -4638, 10, -4 }, { 5194, 10, -4 }, { 2138, 10, -4 }, { -3829, 10, -4 }, { 15398, 10, -4 }, { -5377, 10, -4 }, { 13818, 10, -4 }, { 7802, 10, -4 }, { 4086, 10, -4 }, { -9247, 10, -4 }, { -7368, 10, -4 }, { -5051, 10, -4 }, { -5197, 10, -4 }, { -3961, 10, -4 }, { -15211, 10, -4 }, { -2107, 10, -4 }, { 3297, 10, -4 }, { 8558, 10, -4 }, { -5541, 10, -4 }, { -2429, 10, -4 }, { -887, 10, -3 }, { 8673, 10, -4 }, { 13636, 10, -4 }, { 9828, 10, -4 }, { -13943, 10, -4 }, { -921, 10, -3 }, { -1423, 10, -4 }, { 4894, 10, -4 }, { -3907, 10, -4 }, { 18143, 10, -4 }, { 6208, 10, -4 }, { -31472, 10, -4 }, { 26088, 10, -4 }, { -4898, 10, -4 }, { -13762, 10, -4 }, { 2533, 10, -4 }, { 22966, 10, -4 }, { 19172, 10, -4 }, { -9061, 10, -4 }, { -12921, 10, -4 }, { 7388, 10, -4 }, { 23575, 10, -4 }, { 14906, 10, -4 }, { 6185, 10, -4 }, { 11001, 10, -4 }, { 8832, 10, -4 }, { -14132, 10, -4 }, { -16173, 10, -4 }, { -5869, 10, -4 }, { 17402, 10, -4 }, { -15575, 10, -4 }, { 22445, 10, -4 }, { 17669, 10, -4 }, { -22765, 10, -4 }, { -1606, 10, -3 }, { 88, 10, -2 }, { -6698, 10, -4 }, { 1975, 10, -3 }, { 14183, 10, -4 }, { 27985, 10, -4 }, { -23988, 10, -4 }, { -33091, 10, -4 }, { -40886, 10, -4 }, { 35885, 10, -4 }, { 26921, 10, -4 }, { 18964, 10, -4 }, { 9985, 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 "009750D900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1117671, 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 { 66127, 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 { "10462385 53 15430029976637533289", "11007060 377 18041267782938374965", "13540713 5 18042980954729724077", "13782708 43 16660906813648250882", "14118638 360 18337667611704115110", "14394314 77 18335137604962020084", "15131766 46 15360553000893516181", "19301679 30 18338244876910790543", "23522609 53 18042145274353214660", "4073 2 18260830419129291834", "4938544 92 18342462564727422825", "5028188 123 18338808905369963132", "5104073 3 18333729113771474914", "6086070 43 17346586500116784721", "6691757 9 18343306959988877425", "6698420 124 18198635324302722761" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 80519, 10, -2 }, { 2685, 10, -2 }, { 548, 10, -2 }, { 191, 10, -2 }, { 2888, 10, -2 }, { 184, 10, -2 }, { 23, 10, -2 }, { -1688, 10, -2 }, { -975, 10, -2 }, { -1159, 10, -2 }, { -86, 10, -2 }, { -177, 10, -2 }, { 145, 10, -2 }, { -294, 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 { 172278, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 452, 10, 0 } } } } }, 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, 32, 108, 5, 81, 58, 67, 93, 34, 50, 26, 79, 111, 69, 57, 98, 23, 96, 47, 100, 44, 73, 61, 29, 87, 46, 77, 53, 104, 20, 27, 85, 102, 52, 42, 48, 66, 109, 92, 101, 86, 62, 106, 82, 68, 8, 60, 94, 6, 43, 74, 51, 72, 63, 64, 95, 31, 19, 40, 22, 115, 38, 33, 54, 41, 30, 114, 105, 89, 4, 103, 90, 91, 110, 56, 39, 49, 78, 84, 76, 112, 14, 83, 24, 12, 107, 113, 25, 55, 13, 75, 99, 65, 45, 7, 97, 16, 80, 28, 59, 88, 11, 37, 71, 17, 36, 70, 18, 10, 15, 21, 9, 35, 2, 3 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "41", "1 -0.18", "10 0.05", "18 0.18", "19 -0.14", "2 -0.08", "20 0.17", "21 0.44", "22 0.05", "23 0.08", "24 -0.24", "25 -0.15", "26 -0.15", "28 0.71", "29 -0.15", "3 -0.36", "30 -0.14", "31 0.32", "32 0.08", "33 -0.15", "34 -0.15", "35 0.18", "36 -0.15", "37 -0.15", "38 0.14", "39 0.66", "4 -0.57", "40 0.28", "41 0.28", "5 -0.36", "57 0.37", "58 0.15", "59 0.15", "6 -0.65", "62 0.15", "63 0.15", "64 0.15", "65 0.15", "7 -0.57", "75 0.5", "8 -0.57", "9 -0.49" } }, { 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 { 122, 10, -1 } }, { 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 { "13", "1 10 cation", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 9 donor", "3 6 7 39 anion", "5 10 24 25 27 29 rings", "5 2 8 19 20 21 rings", "6 11 12 13 14 15 16 rings", "6 22 23 26 32 33 35 rings", "6 25 27 30 34 36 37 rings" } } }, count { heavy-atom 41, 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 3 } }