PC-Compounds ::= { { id { id cid 53383329 }, 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 }, element { 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, 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 } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 13, 15, 15, 16, 16, 17, 18, 18, 19, 19, 20, 21, 22, 22, 23, 23, 24, 24, 25, 26, 26, 27, 28, 28, 29, 30, 30, 31, 31, 32, 32, 33, 33, 34, 34, 35, 36, 36, 37, 37, 38 }, aid2 { 14, 17, 27, 35, 7, 14, 50, 13, 16, 17, 20, 21, 8, 9, 39, 10, 40, 41, 11, 42, 43, 12, 44, 45, 12, 46, 47, 48, 49, 14, 15, 51, 18, 19, 20, 22, 21, 23, 52, 24, 53, 26, 27, 28, 54, 25, 55, 25, 56, 30, 29, 57, 31, 29, 58, 59, 32, 33, 34, 60, 36, 61, 37, 62, 35, 63, 64, 38, 65, 38, 66, 67 }, order { double, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, double, single, double, single, single, single, double, single, single, single, single, single, single, double, double, single, single, double, single, single, single, single, single, double, single, double, single, single, double, single, single, single, single } }, stereo { tetrahedral { center 13, above 5, top 14, bottom 15, below 51, parity any, type tetrahedral } }, 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 }, conformers { { x { { -16725, 10, -4 }, { 5811, 10, -4 }, { 11929, 10, -4 }, { -19305, 10, -4 }, { -12742, 10, -4 }, { -19833, 10, -4 }, { -25227, 10, -4 }, { -40462, 10, -4 }, { -21242, 10, -4 }, { -47268, 10, -4 }, { -28081, 10, -4 }, { -43237, 10, -4 }, { -911, 10, -3 }, { -1552, 10, -3 }, { 587, 10, -3 }, { -24949, 10, -4 }, { -439, 10, -3 }, { 13501, 10, -4 }, { 12066, 10, -4 }, { -2825, 10, -3 }, { -8614, 10, -4 }, { -33795, 10, -4 }, { 27329, 10, -4 }, { 25894, 10, -4 }, { 33525, 10, -4 }, { -403, 10, -2 }, { 223, 10, -4 }, { -45762, 10, -4 }, { -49028, 10, -4 }, { 47869, 10, -4 }, { -1123, 10, -4 }, { 56187, 10, -4 }, { 53379, 10, -4 }, { 10502, 10, -4 }, { 18125, 10, -4 }, { 70017, 10, -4 }, { 67209, 10, -4 }, { 75527, 10, -4 }, { -21256, 10, -4 }, { -43193, 10, -4 }, { -44357, 10, -4 }, { -10365, 10, -4 }, { -23998, 10, -4 }, { -58147, 10, -4 }, { -44657, 10, -4 }, { -24259, 10, -4 }, { -25585, 10, -4 }, { -47211, 10, -4 }, { -47744, 10, -4 }, { -18285, 10, -4 }, { -12585, 10, -4 }, { 8809, 10, -4 }, { 6681, 10, -4 }, { -3197, 10, -3 }, { 33127, 10, -4 }, { 30574, 10, -4 }, { -42928, 10, -4 }, { -52548, 10, -4 }, { -58334, 10, -4 }, { -9415, 10, -4 }, { 52056, 10, -4 }, { 47039, 10, -4 }, { 13012, 10, -4 }, { 27685, 10, -4 }, { 76495, 10, -4 }, { 71502, 10, -4 }, { 86295, 10, -4 } }, y { { -6743, 10, -4 }, { 14839, 10, -4 }, { 38628, 10, -4 }, { -25482, 10, -4 }, { 8396, 10, -4 }, { 35713, 10, -4 }, { -34171, 10, -4 }, { -32556, 10, -4 }, { -48774, 10, -4 }, { -38582, 10, -4 }, { -54774, 10, -4 }, { -53145, 10, -4 }, { -5728, 10, -4 }, { -12392, 10, -4 }, { -7691, 10, -4 }, { 12574, 10, -4 }, { 17554, 10, -4 }, { -2034, 10, -4 }, { -15167, 10, -4 }, { 26163, 10, -4 }, { 32078, 10, -4 }, { 3589, 10, -4 }, { -3852, 10, -4 }, { -16986, 10, -4 }, { -11329, 10, -4 }, { 30579, 10, -4 }, { 42556, 10, -4 }, { 8095, 10, -4 }, { 21595, 10, -4 }, { -13208, 10, -4 }, { 5623, 10, -3 }, { -4098, 10, -4 }, { -24128, 10, -4 }, { 61009, 10, -4 }, { 49915, 10, -4 }, { -5907, 10, -4 }, { -25937, 10, -4 }, { -16827, 10, -4 }, { -31098, 10, -4 }, { -21968, 10, -4 }, { -37538, 10, -4 }, { -49614, 10, -4 }, { -54705, 10, -4 }, { -37913, 10, -4 }, { -32738, 10, -4 }, { -50051, 10, -4 }, { -65423, 10, -4 }, { -59238, 10, -4 }, { -56927, 10, -4 }, { -29053, 10, -4 }, { -10485, 10, -4 }, { 3747, 10, -4 }, { -19784, 10, -4 }, { -7087, 10, -4 }, { 615, 10, -4 }, { -22835, 10, -4 }, { 41129, 10, -4 }, { 1036, 10, -4 }, { 25127, 10, -4 }, { 62087, 10, -4 }, { 447, 10, -3 }, { -31325, 10, -4 }, { 71255, 10, -4 }, { 48442, 10, -4 }, { 1186, 10, -4 }, { -34439, 10, -4 }, { -18236, 10, -4 } }, z { { -19116, 10, -4 }, { -8832, 10, -4 }, { -13166, 10, -4 }, { -5637, 10, -4 }, { 3741, 10, -4 }, { 346, 10, -3 }, { -15565, 10, -4 }, { -15919, 10, -4 }, { -13183, 10, -4 }, { -3628, 10, -4 }, { -898, 10, -4 }, { -1532, 10, -4 }, { 3851, 10, -4 }, { -8264, 10, -4 }, { 4065, 10, -4 }, { 9714, 10, -4 }, { -2608, 10, -4 }, { 1428, 10, -3 }, { -5948, 10, -4 }, { 9243, 10, -4 }, { -1879, 10, -4 }, { 15895, 10, -4 }, { 14479, 10, -4 }, { -5749, 10, -4 }, { 4465, 10, -4 }, { 14895, 10, -4 }, { -7491, 10, -4 }, { 21496, 10, -4 }, { 20987, 10, -4 }, { 4669, 10, -4 }, { -8164, 10, -4 }, { -184, 10, -3 }, { 11373, 10, -4 }, { -1467, 10, -3 }, { -17509, 10, -4 }, { -1645, 10, -4 }, { 11569, 10, -4 }, { 5059, 10, -4 }, { -25321, 10, -4 }, { -16744, 10, -4 }, { -2489, 10, -3 }, { -12058, 10, -4 }, { -21997, 10, -4 }, { -4771, 10, -4 }, { 528, 10, -3 }, { 8228, 10, -4 }, { -184, 10, -4 }, { -9743, 10, -4 }, { 7712, 10, -4 }, { 3814, 10, -4 }, { 1308, 10, -3 }, { 22198, 10, -4 }, { -14152, 10, -4 }, { 16429, 10, -4 }, { 22521, 10, -4 }, { -13634, 10, -4 }, { 1459, 10, -3 }, { 26197, 10, -4 }, { 25324, 10, -4 }, { -4456, 10, -4 }, { -7112, 10, -4 }, { 16498, 10, -4 }, { -16999, 10, -4 }, { -22316, 10, -4 }, { -6712, 10, -4 }, { 16789, 10, -4 }, { 5211, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "032E90A100000001" }, { 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 { 1060025, 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 { 55875, 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 { "10074138 170 18270103635373233323", "10165383 225 17915176815123807408", "10290309 65 17836364844248031130", "10319688 45 18410284783829261978", "10940486 97 18341337755140821605", "11488393 25 17540811024522535010", "11763715 3 18333453158097037942", "12202916 173 18043825182576351833", "12218070 45 18271251525939184897", "12440605 4 18049745188691368617", "12988421 55 17769090146811734472", "131258 43 17983859170868729542", "13757389 114 18340499854477282020", "140371 6 18049995898869974714", "14068700 675 18058432357238029439", "14068700 686 17760939432671233753", "14856354 85 17824284638631594882", "15324884 4 17693414095010410603", "15351339 4 17259624167260803569", "15439362 3 11383288331535908857", "16114785 44 17980461387538604564", "17686467 74 18269540793885342130", "18365409 1 17988357088876944165", "18393751 57 18125728876780126289", "21033648 29 17843418279764104041", "21716022 299 17977667833387189252", "21927370 108 18335423508297965466", "24771293 8 17907305356253918281", "25019877 29 17703228404149768261", "255183 313 18271248192675603339", "3418910 222 18264479758952971616", "3504750 166 18265885883637629530", "4058900 60 17555746403979584715", "5265222 85 17690852159951338902", "6700243 42 18056787428161513606", "7399639 24 17763474911228121945" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 74947, 10, -2 }, { 1282, 10, -2 }, { 944, 10, -2 }, { 178, 10, -2 }, { 246, 10, -1 }, { 526, 10, -2 }, { 18, 10, -2 }, { -1355, 10, -2 }, { 547, 10, -2 }, { -911, 10, -2 }, { -553, 10, -2 }, { -145, 10, -2 }, { 77, 10, -2 }, { -537, 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 { 1662529, 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 { 3958, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 32, 61, 35, 42, 2, 58, 55, 53, 45, 27, 31, 36, 3, 39, 56, 54, 8, 51, 49, 48, 9, 4, 5, 34, 52, 30, 47, 40, 21, 44, 62, 20, 41, 25, 6, 11, 38, 29, 46, 59, 50, 57, 24, 10, 28, 16, 22, 7, 33, 18, 26, 60, 43, 12, 19, 13, 15, 23, 37, 14, 17 } } } } }, 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 { "48", "1 -0.57", "13 0.5", "14 0.57", "15 -0.14", "16 0.12", "17 0.63", "18 -0.15", "19 -0.15", "2 -0.57", "20 0.18", "21 0.53", "22 -0.15", "23 -0.15", "24 -0.15", "26 -0.15", "27 0.05", "28 -0.15", "29 -0.15", "3 -0.28", "31 -0.15", "32 -0.15", "33 -0.15", "34 -0.15", "35 -0.01", "36 -0.15", "37 -0.15", "38 -0.15", "4 -0.73", "5 -0.48", "50 0.37", "52 0.15", "53 0.15", "54 0.15", "55 0.15", "56 0.15", "57 0.15", "58 0.15", "59 0.15", "6 -0.63", "60 0.15", "61 0.15", "62 0.15", "63 0.15", "64 0.15", "65 0.15", "66 0.15", "67 0.15", "7 0.3" } }, { 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 { 82, 10, -1 } }, { 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 { "11", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 donor", "1 6 acceptor", "5 3 27 31 34 35 rings", "6 15 18 19 23 24 25 rings", "6 16 20 22 26 28 29 rings", "6 30 32 33 36 37 38 rings", "6 5 6 16 17 20 21 rings", "6 7 8 9 10 11 12 rings" } } }, count { heavy-atom 38, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }