PC-Compounds ::= { { id { id cid 70282222 }, 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 }, element { 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, 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, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 16, 17, 17, 18, 18, 19, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 27, 28, 28, 29, 29, 30 }, aid2 { 12, 5, 12, 40, 19, 26, 20, 27, 6, 7, 31, 8, 32, 33, 9, 34, 35, 10, 36, 37, 11, 38, 39, 14, 41, 42, 15, 43, 44, 13, 16, 45, 46, 17, 19, 18, 20, 21, 47, 48, 22, 49, 23, 50, 51, 52, 24, 25, 26, 53, 27, 54, 28, 55, 29, 56, 57, 58, 30, 59, 30, 60, 61 }, order { 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, double, single, double, single, single, single, double, single, double, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, double, 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 }, conformers { { x { { 3395, 10, -4 }, { -88, 10, -4 }, { -66234, 10, -4 }, { 66549, 10, -4 }, { -1009, 10, -4 }, { -14889, 10, -4 }, { 9976, 10, -4 }, { -26285, 10, -4 }, { 24348, 10, -4 }, { -4017, 10, -3 }, { 2889, 10, -3 }, { 2066, 10, -4 }, { 2615, 10, -4 }, { -51477, 10, -4 }, { 43257, 10, -4 }, { 4982, 10, -4 }, { -57527, 10, -4 }, { 4666, 10, -3 }, { -56158, 10, -4 }, { 53483, 10, -4 }, { 5678, 10, -4 }, { -67926, 10, -4 }, { 59996, 10, -4 }, { -5932, 10, -4 }, { 17933, 10, -4 }, { -71871, 10, -4 }, { 69471, 10, -4 }, { -5285, 10, -4 }, { 18581, 10, -4 }, { 6971, 10, -4 }, { 289, 10, -4 }, { -15469, 10, -4 }, { -16313, 10, -4 }, { 9058, 10, -4 }, { 8408, 10, -4 }, { -25805, 10, -4 }, { -24974, 10, -4 }, { 25639, 10, -4 }, { 31072, 10, -4 }, { -1091, 10, -4 }, { -41669, 10, -4 }, { -4069, 10, -3 }, { 27456, 10, -4 }, { 22524, 10, -4 }, { -6838, 10, -4 }, { 1064, 10, -3 }, { -2987, 10, -4 }, { 14267, 10, -4 }, { -54208, 10, -4 }, { 39011, 10, -4 }, { -51827, 10, -4 }, { 51458, 10, -4 }, { -72785, 10, -4 }, { 6288, 10, -3 }, { -15541, 10, -4 }, { 27043, 10, -4 }, { -79934, 10, -4 }, { 80008, 10, -4 }, { -14325, 10, -4 }, { 28122, 10, -4 }, { 7475, 10, -4 } }, y { { 1252, 10, -4 }, { 6307, 10, -4 }, { 18986, 10, -4 }, { 29602, 10, -4 }, { 20638, 10, -4 }, { 25716, 10, -4 }, { 2772, 10, -3 }, { 18868, 10, -4 }, { 23522, 10, -4 }, { 2368, 10, -3 }, { 2674, 10, -3 }, { -2251, 10, -4 }, { -16751, 10, -4 }, { 17684, 10, -4 }, { 23119, 10, -4 }, { -2635, 10, -3 }, { 5807, 10, -4 }, { 10541, 10, -4 }, { 23828, 10, -4 }, { 32209, 10, -4 }, { -4067, 10, -3 }, { 511, 10, -4 }, { 7485, 10, -4 }, { -48378, 10, -4 }, { -46217, 10, -4 }, { 7422, 10, -4 }, { 17274, 10, -4 }, { -61636, 10, -4 }, { -59474, 10, -4 }, { -67183, 10, -4 }, { 23155, 10, -4 }, { 36561, 10, -4 }, { 23922, 10, -4 }, { 38571, 10, -4 }, { 25755, 10, -4 }, { 7999, 10, -4 }, { 20714, 10, -4 }, { 128, 10, -2 }, { 2861, 10, -3 }, { 2461, 10, -4 }, { 21424, 10, -4 }, { 34618, 10, -4 }, { 37445, 10, -4 }, { 21558, 10, -4 }, { -1914, 10, -3 }, { -17723, 10, -4 }, { -25282, 10, -4 }, { -23737, 10, -4 }, { 591, 10, -4 }, { 3051, 10, -4 }, { 33107, 10, -4 }, { 42176, 10, -4 }, { -8737, 10, -4 }, { -2256, 10, -4 }, { -44161, 10, -4 }, { -40306, 10, -4 }, { 3711, 10, -4 }, { 15388, 10, -4 }, { -67638, 10, -4 }, { -63794, 10, -4 }, { -77504, 10, -4 } }, z { { 11953, 10, -4 }, { -10438, 10, -4 }, { 17262, 10, -4 }, { 3726, 10, -4 }, { -8824, 10, -4 }, { -13122, 10, -4 }, { -16931, 10, -4 }, { -5442, 10, -4 }, { -13473, 10, -4 }, { -9819, 10, -4 }, { 814, 10, -4 }, { 257, 10, -4 }, { -4216, 10, -4 }, { -1843, 10, -4 }, { 362, 10, -3 }, { 7428, 10, -4 }, { -58, 10, -2 }, { 8476, 10, -4 }, { 9661, 10, -4 }, { 1432, 10, -4 }, { 2793, 10, -4 }, { 1761, 10, -4 }, { 10961, 10, -4 }, { 2185, 10, -4 }, { -891, 10, -4 }, { 13102, 10, -4 }, { 8444, 10, -4 }, { -2105, 10, -4 }, { -5181, 10, -4 }, { -5788, 10, -4 }, { 1764, 10, -4 }, { -11576, 10, -4 }, { -23858, 10, -4 }, { -15585, 10, -4 }, { -2762, 10, -3 }, { -6821, 10, -4 }, { 5297, 10, -4 }, { -1541, 10, -3 }, { -2051, 10, -3 }, { -1979, 10, -3 }, { -20457, 10, -4 }, { -9035, 10, -4 }, { 2777, 10, -4 }, { 8076, 10, -4 }, { -9248, 10, -4 }, { -11635, 10, -4 }, { 14904, 10, -4 }, { 12673, 10, -4 }, { -14734, 10, -4 }, { 10334, 10, -4 }, { 13266, 10, -4 }, { -2368, 10, -4 }, { -113, 10, -3 }, { 14742, 10, -4 }, { 5011, 10, -4 }, { -478, 10, -4 }, { 19343, 10, -4 }, { 10215, 10, -4 }, { -2583, 10, -4 }, { -8054, 10, -4 }, { -9131, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "04306BEE00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "2.1.0", software "Szybki TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 629346, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 35522, 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 { "10010297 198 18198048197872312773", "10653451 467 18261680251123069434", "11488393 25 18119523245789635185", "11719270 70 18335137596720290821", "12293681 160 12103570792183417652", "13692114 37 18336551624465844259", "13757389 114 18122064466507158542", "14028597 1 17989209205102317993", "14363568 33 18050848819314126223", "14444916 359 18409732838104442124", "14866123 147 18265324200081654438", "19319366 153 18343860000866866093", "20028762 73 18335139812780646317", "21133410 38 18343013394383732407", "21365058 27 18411420639322843929", "22956985 138 18046348526653019286", "25019877 29 18335137609241007852", "255183 313 18261948660614106220", "3383291 50 18410565198413852648", "4017518 198 18410296921960962582", "4461854 278 18335148639228525275", "563151 40 18200587102895776775", "6673363 416 17404593169757865926", "6703917 75 18340216266583019920" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 59657, 10, -2 }, { 1641, 10, -2 }, { 991, 10, -2 }, { 129, 10, -2 }, { 1186, 10, -2 }, { 2796, 10, -2 }, { -1, 10, -2 }, { -234, 10, -1 }, { 832, 10, -2 }, { -743, 10, -2 }, { -205, 10, -2 }, { 65, 10, -2 }, { -92, 10, -2 }, { 41, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 1240147, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 3356, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 16, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 48, 64, 16, 71, 78, 7, 28, 59, 84, 21, 61, 85, 73, 10, 42, 77, 72, 4, 5, 23, 32, 55, 66, 11, 83, 60, 29, 25, 34, 76, 43, 68, 62, 18, 17, 27, 75, 86, 2, 52, 70, 49, 63, 44, 26, 6, 69, 12, 57, 47, 50, 9, 58, 19, 39, 38, 14, 22, 33, 45, 8, 51, 79, 74, 3, 67, 35, 80, 46, 53, 82, 56, 54, 36, 65, 15, 31, 41, 20, 37, 30, 81, 24, 40, 13 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "40", "1 -0.57", "10 0.14", "11 0.14", "12 0.57", "13 0.06", "14 -0.14", "15 -0.14", "16 0.14", "17 -0.15", "18 -0.15", "19 0.16", "2 -0.73", "20 0.16", "21 -0.14", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 0.16", "27 0.16", "28 -0.15", "29 -0.15", "3 -0.62", "30 -0.15", "4 -0.62", "40 0.37", "49 0.15", "5 0.3", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "55 0.15", "56 0.15", "57 0.15", "58 0.15", "59 0.15", "60 0.15", "61 0.15" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "2.3.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 13, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "7", "1 1 acceptor", "1 2 donor", "1 3 acceptor", "1 4 acceptor", "6 21 24 25 28 29 30 rings", "6 3 14 17 19 22 26 rings", "6 4 15 18 20 23 27 rings" } } }, count { heavy-atom 30, 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 } } }