PC-Compounds ::= { { id { id cid 69707230 }, 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 }, element { o, n, 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, 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, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 16, 16, 16, 17, 18, 18, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 27, 27, 28, 28, 29 }, aid2 { 17, 6, 7, 10, 8, 9, 38, 15, 16, 17, 15, 18, 9, 12, 30, 8, 31, 32, 13, 33, 34, 35, 11, 36, 37, 14, 39, 40, 41, 42, 43, 44, 45, 46, 15, 47, 48, 20, 49, 50, 19, 19, 22, 21, 23, 24, 25, 51, 26, 52, 27, 53, 28, 54, 26, 55, 56, 29, 57, 29, 58, 59 }, order { 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, single, single, single, single, single, single, single, single, single, single, single, double, double, double, single, single, single, single, single, single, single, double, single, double, single, single, double, single, single, single, single } }, stereo { tetrahedral { center 6, above 2, top 9, bottom 12, below 30, parity any, type tetrahedral }, tetrahedral { center 8, above 3, top 7, bottom 13, below 33, 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 }, conformers { { x { { -37822, 10, -4 }, { 29322, 10, -4 }, { 53112, 10, -4 }, { -18885, 10, -4 }, { -19901, 10, -4 }, { 41379, 10, -4 }, { 3247, 10, -3 }, { 41046, 10, -4 }, { 49563, 10, -4 }, { 20464, 10, -4 }, { 6048, 10, -4 }, { 50169, 10, -4 }, { 45135, 10, -4 }, { 852, 10, -4 }, { -13407, 10, -4 }, { -10877, 10, -4 }, { -32217, 10, -4 }, { -33294, 10, -4 }, { -39784, 10, -4 }, { -1422, 10, -4 }, { -5318, 10, -3 }, { -40418, 10, -4 }, { 12321, 10, -4 }, { -6385, 10, -4 }, { -60148, 10, -4 }, { -53779, 10, -4 }, { 21103, 10, -4 }, { 2395, 10, -4 }, { 1614, 10, -3 }, { 38119, 10, -4 }, { 23281, 10, -4 }, { 3758, 10, -3 }, { 35137, 10, -4 }, { 43943, 10, -4 }, { 58774, 10, -4 }, { 20601, 10, -4 }, { 23577, 10, -4 }, { 58371, 10, -4 }, { 5015, 10, -4 }, { -82, 10, -4 }, { 53976, 10, -4 }, { 44669, 10, -4 }, { 58819, 10, -4 }, { 51216, 10, -4 }, { 50945, 10, -4 }, { 36291, 10, -4 }, { 705, 10, -3 }, { 174, 10, -3 }, { -5459, 10, -4 }, { -1736, 10, -3 }, { -58324, 10, -4 }, { -35578, 10, -4 }, { 16366, 10, -4 }, { -17051, 10, -4 }, { -70545, 10, -4 }, { -59208, 10, -4 }, { 31797, 10, -4 }, { -1468, 10, -4 }, { 22977, 10, -4 } }, y { { 19595, 10, -4 }, { -14051, 10, -4 }, { -1412, 10, -4 }, { 5845, 10, -4 }, { -16093, 10, -4 }, { -13018, 10, -4 }, { -14484, 10, -4 }, { -2415, 10, -4 }, { -752, 10, -4 }, { -24993, 10, -4 }, { -2176, 10, -3 }, { -25629, 10, -4 }, { -3525, 10, -4 }, { -9101, 10, -4 }, { -6565, 10, -4 }, { 16081, 10, -4 }, { 8944, 10, -4 }, { -13878, 10, -4 }, { -1811, 10, -4 }, { 22902, 10, -4 }, { 83, 10, -4 }, { -24085, 10, -4 }, { 22456, 10, -4 }, { 29687, 10, -4 }, { -10175, 10, -4 }, { -22248, 10, -4 }, { 28795, 10, -4 }, { 36026, 10, -4 }, { 35581, 10, -4 }, { -1102, 10, -3 }, { -14166, 10, -4 }, { -23849, 10, -4 }, { 6756, 10, -4 }, { 8448, 10, -4 }, { -1, 10, -2 }, { -26384, 10, -4 }, { -34537, 10, -4 }, { 6931, 10, -4 }, { -21047, 10, -4 }, { -30349, 10, -4 }, { -28375, 10, -4 }, { -34207, 10, -4 }, { -24025, 10, -4 }, { -12458, 10, -4 }, { 5219, 10, -4 }, { -4106, 10, -4 }, { -98, 10, -3 }, { -9875, 10, -4 }, { 11439, 10, -4 }, { 23685, 10, -4 }, { 9424, 10, -4 }, { -33565, 10, -4 }, { 17354, 10, -4 }, { 30231, 10, -4 }, { -8753, 10, -4 }, { -3024, 10, -3 }, { 28536, 10, -4 }, { 41327, 10, -4 }, { 40531, 10, -4 } }, z { { 9291, 10, -4 }, { 3764, 10, -4 }, { -6451, 10, -4 }, { 9956, 10, -4 }, { 835, 10, -4 }, { 12187, 10, -4 }, { -10566, 10, -4 }, { -14733, 10, -4 }, { 7726, 10, -4 }, { 7595, 10, -4 }, { 3622, 10, -4 }, { 12566, 10, -4 }, { -29408, 10, -4 }, { 10376, 10, -4 }, { 6763, 10, -4 }, { 16655, 10, -4 }, { 6863, 10, -4 }, { -2622, 10, -4 }, { 107, 10, -4 }, { 7194, 10, -4 }, { -3472, 10, -4 }, { -9021, 10, -4 }, { 9534, 10, -4 }, { -3935, 10, -4 }, { -984, 10, -3 }, { -12615, 10, -4 }, { 744, 10, -4 }, { -12726, 10, -4 }, { -10386, 10, -4 }, { 22483, 10, -4 }, { -16526, 10, -4 }, { -13166, 10, -4 }, { -1359, 10, -3 }, { 9737, 10, -4 }, { 13633, 10, -4 }, { 18485, 10, -4 }, { 317, 10, -3 }, { -9037, 10, -4 }, { -727, 10, -3 }, { 6669, 10, -4 }, { 268, 10, -3 }, { 16569, 10, -4 }, { 19099, 10, -4 }, { -31229, 10, -4 }, { -32542, 10, -4 }, { -35846, 10, -4 }, { 6843, 10, -4 }, { 21263, 10, -4 }, { 24973, 10, -4 }, { 21174, 10, -4 }, { -1397, 10, -4 }, { -11251, 10, -4 }, { 18239, 10, -4 }, { -59, 10, -2 }, { -1264, 10, -3 }, { -17577, 10, -4 }, { 2593, 10, -4 }, { -21382, 10, -4 }, { -1722, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "0427A5DE00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 699868, 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 { 40628, 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 { "10369192 42 16843857933332611274", "10670039 82 18265348231083364158", "10871710 139 18119270396923205580", "11045515 52 18261946341510523091", "11963148 33 17475501159558021679", "12156800 1 16084140370656940380", "12166972 35 17894906292232906606", "12553582 1 18263383441973703360", "12596599 1 17916599652126639050", "12645989 146 18268714914260717870", "12788726 201 18117856416722959468", "14068700 675 18272082799152189017", "14117953 113 17978792311491090820", "14790565 3 17479461136589623297", "14910302 57 17772476690218532430", "14931854 50 18264508328648196404", "15420108 30 17838630954967009641", "15439362 3 18117553148829182653", "167882 2 18117276067303120921", "17492 54 18187940516359010276", "1813 80 18413387639717734485", "19026451 147 18336260236693967554", "20691752 17 18187082862486683904", "21033648 29 14129351701649675318", "23559900 14 18268412690233053835", "24771293 8 18342733057441603288", "25147074 1 18202008772358457899", "4280585 95 18336529548054173523", "463206 1 17913484916026601855", "5081480 168 18336811087924775725", "7164475 11 18191021193316278986" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 57101, 10, -2 }, { 1221, 10, -2 }, { 418, 10, -2 }, { 171, 10, -2 }, { 424, 10, -2 }, { 328, 10, -2 }, { 84, 10, -2 }, { -872, 10, -2 }, { 385, 10, -2 }, { -119, 10, -2 }, { 35, 10, -2 }, { -173, 10, -2 }, { -3, 10, -2 }, { -212, 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 { 1219002, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3163, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 115, 310, 496, 104, 44, 353, 125, 363, 214, 119, 140, 222, 197, 107, 400, 134, 172, 49, 318, 149, 43, 69, 36, 290, 491, 93, 317, 68, 27, 452, 340, 300, 127, 455, 175, 362, 108, 358, 16, 314, 52, 2, 88, 177, 70, 321, 488, 3, 96, 253, 493, 154, 377, 194, 178, 323, 30, 26, 337, 6, 237, 489, 121, 257, 269, 250, 133, 155, 63, 200, 95, 391, 224, 21, 10, 106, 252, 210, 139, 11, 123, 187, 89, 132, 419, 94, 39, 316, 402, 64, 146, 117, 101, 223, 368, 495, 272, 248, 12, 490, 302, 135, 35, 470, 129, 40, 65, 142, 208, 315, 396, 299, 81, 345, 112, 212, 141, 130, 408, 46, 511, 8, 74, 220, 66, 150, 25, 60, 436, 170, 351, 122, 186, 5, 414, 80, 152, 85, 148, 7, 14, 192, 47, 160, 83, 57, 50, 31, 465, 15, 195, 42 } } } } }, 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 -0.57", "10 0.27", "14 0.06", "15 0.45", "16 0.44", "17 0.54", "18 0.18", "19 0.09", "2 -0.81", "20 -0.14", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.9", "38 0.36", "4 -0.42", "5 -0.63", "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", "6 0.27", "7 0.27", "8 0.27", "9 0.27" } }, { 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 { 72, 10, -1 } }, { 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 { "8", "1 1 acceptor", "1 2 cation", "1 3 cation", "1 3 donor", "6 18 19 21 22 25 26 rings", "6 2 3 6 7 8 9 rings", "6 20 23 24 27 28 29 rings", "6 4 5 15 17 18 19 rings" } } }, count { heavy-atom 29, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 5 } } }