PC-Compound ::= { id { id cid 4468297 }, 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 }, element { s, s, f, f, f, f, f, f, f, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h }, charge { { aid 12, value -1 }, { aid 16, value 1 } } }, bonds { aid1 { 1, 1, 2, 2, 2, 3, 4, 5, 6, 7, 8, 9, 10, 12, 13, 14, 14, 14, 15, 15, 15, 16, 17, 17, 17, 18, 18, 18, 19, 19, 20, 20, 21, 21, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29, 30, 30, 31, 32, 33, 33, 34, 35, 36 }, aid2 { 23, 28, 11, 30, 32, 32, 32, 35, 35, 37, 37, 37, 22, 16, 16, 17, 18, 21, 19, 20, 22, 31, 19, 38, 39, 20, 40, 41, 42, 43, 44, 45, 24, 25, 23, 46, 47, 26, 48, 27, 49, 29, 50, 29, 51, 31, 33, 52, 34, 36, 34, 35, 36, 53, 54, 37, 55 }, order { single, single, double, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, double, single, single, double, single, single, single, double, single, single, single, single } }, stereo { tetrahedral { center 2, above 11, top 30, bottom 32, below -1, 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 }, conformers { { x { { -50487, 10, -4 }, { 8732, 10, -4 }, { 14324, 10, -4 }, { 14019, 10, -4 }, { 36494, 10, -4 }, { 3827, 10, -3 }, { 34146, 10, -4 }, { 52469, 10, -4 }, { 36627, 10, -4 }, { -44031, 10, -4 }, { 10521, 10, -4 }, { -31533, 10, -4 }, { -39654, 10, -4 }, { -18, 10, -4 }, { -26919, 10, -4 }, { -33064, 10, -4 }, { -3643, 10, -4 }, { -10574, 10, -4 }, { -18502, 10, -4 }, { -2143, 10, -3 }, { 13042, 10, -4 }, { -39397, 10, -4 }, { -47447, 10, -4 }, { 15424, 10, -4 }, { 23742, 10, -4 }, { 28503, 10, -4 }, { 36823, 10, -4 }, { -33831, 10, -4 }, { 39202, 10, -4 }, { -7921, 10, -4 }, { -27102, 10, -4 }, { 17716, 10, -4 }, { -27606, 10, -4 }, { -14144, 10, -4 }, { 3282, 10, -3 }, { -14652, 10, -4 }, { 39081, 10, -4 }, { 2066, 10, -4 }, { -1379, 10, -4 }, { -655, 10, -3 }, { -14948, 10, -4 }, { -20844, 10, -4 }, { -21118, 10, -4 }, { -17449, 10, -4 }, { -29265, 10, -4 }, { -43028, 10, -4 }, { -56989, 10, -4 }, { 7309, 10, -4 }, { 22238, 10, -4 }, { 30359, 10, -4 }, { 45157, 10, -4 }, { 49386, 10, -4 }, { -32664, 10, -4 }, { -8878, 10, -4 }, { -10008, 10, -4 } }, y { { 7445, 10, -4 }, { 30353, 10, -4 }, { 9892, 10, -4 }, { 5469, 10, -4 }, { 2038, 10, -3 }, { 3978, 10, -4 }, { 38074, 10, -4 }, { 2626, 10, -3 }, { 21553, 10, -4 }, { -15455, 10, -4 }, { 33571, 10, -4 }, { 9594, 10, -4 }, { 2954, 10, -3 }, { -30165, 10, -4 }, { -20926, 10, -4 }, { 19429, 10, -4 }, { -24528, 10, -4 }, { -31733, 10, -4 }, { -2662, 10, -3 }, { -21127, 10, -4 }, { -3425, 10, -3 }, { -1563, 10, -3 }, { -9902, 10, -4 }, { -44934, 10, -4 }, { -27659, 10, -4 }, { -49027, 10, -4 }, { -31753, 10, -4 }, { 13991, 10, -4 }, { -42437, 10, -4 }, { 23952, 10, -4 }, { 191, 10, -2 }, { 14863, 10, -4 }, { 13863, 10, -4 }, { 2408, 10, -3 }, { 16363, 10, -4 }, { 18843, 10, -4 }, { 25552, 10, -4 }, { -29299, 10, -4 }, { -13809, 10, -4 }, { -30695, 10, -4 }, { -41753, 10, -4 }, { -37325, 10, -4 }, { -22256, 10, -4 }, { -11133, 10, -4 }, { -23368, 10, -4 }, { -10434, 10, -4 }, { -15251, 10, -4 }, { -50375, 10, -4 }, { -19236, 10, -4 }, { -57367, 10, -4 }, { -26601, 10, -4 }, { -45624, 10, -4 }, { 10024, 10, -4 }, { 28061, 10, -4 }, { 1859, 10, -3 } }, z { { 1515, 10, -4 }, { 717, 10, -3 }, { -8266, 10, -4 }, { 13063, 10, -4 }, { 17028, 10, -4 }, { 2866, 10, -4 }, { -4338, 10, -4 }, { -4036, 10, -4 }, { -18278, 10, -4 }, { 20711, 10, -4 }, { 21743, 10, -4 }, { -29027, 10, -4 }, { -24774, 10, -4 }, { 594, 10, -4 }, { 5974, 10, -4 }, { -2142, 10, -3 }, { 13628, 10, -4 }, { -9444, 10, -4 }, { 16466, 10, -4 }, { -7603, 10, -4 }, { -2001, 10, -4 }, { 9284, 10, -4 }, { -2122, 10, -4 }, { -1065, 10, -3 }, { 4052, 10, -4 }, { -13241, 10, -4 }, { 1459, 10, -4 }, { 2608, 10, -4 }, { -7188, 10, -4 }, { 5378, 10, -4 }, { -849, 10, -3 }, { 3923, 10, -4 }, { 15091, 10, -4 }, { -7105, 10, -4 }, { 4591, 10, -4 }, { 16476, 10, -4 }, { -5637, 10, -4 }, { 21685, 10, -4 }, { 13691, 10, -4 }, { -19597, 10, -4 }, { -8535, 10, -4 }, { 16955, 10, -4 }, { 26165, 10, -4 }, { -9665, 10, -4 }, { -1487, 10, -3 }, { -12008, 10, -4 }, { -2538, 10, -4 }, { -15405, 10, -4 }, { 10742, 10, -4 }, { -19947, 10, -4 }, { 6146, 10, -4 }, { -9206, 10, -4 }, { 23915, 10, -4 }, { -15758, 10, -4 }, { 26295, 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 "00442E490000000B" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 940508, 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 { 45754, 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 { "10290309 65 18338796844479354972", "1100329 8 17979366256929905603", "11135926 11 18412547596076692424", "11513181 2 18343866623733362895", "12104220 1 17472705720011208078", "13122387 1 17979640026508817010", "13615921 28 17981886346038827669", "14068700 675 17409058332882906013", "14114211 80 17909294676891465778", "14251757 5 17690294015812340724", "15439362 3 18193548966037713372", "16067689 134 16971109567618264125", "16067689 302 18411139165554649231", "17627616 140 18411428314703851510", "20764821 26 18341621395076747482", "21344244 246 18340759430381348279", "23559900 14 18266453209339195040", "3027735 51 18268982271167710543", "3298306 158 18410288133898556041", "35225 105 18267009747017051053", "4280585 95 17831573181164202786", "463206 1 17761784966103438988", "469060 322 17899152773648110779", "5085150 59 18341046419963724122", "508706 21 17895756167455340871", "5265222 85 18048611609188107148" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 67981, 10, -2 }, { 936, 10, -2 }, { 708, 10, -2 }, { 194, 10, -2 }, { 25, 10, -2 }, { 34, 10, -2 }, { -57, 10, -2 }, { 178, 10, -2 }, { -234, 10, -2 }, { -848, 10, -2 }, { -41, 10, -2 }, { 18, 10, -1 }, { -6, 10, -1 }, { 208, 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 { 1427852, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3867, 10, -1 } } } } }, 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 { 11, 187, 81, 113, 7, 149, 127, 165, 67, 122, 157, 162, 131, 179, 77, 44, 17, 154, 159, 170, 138, 133, 16, 148, 14, 48, 72, 141, 110, 174, 146, 86, 166, 88, 164, 112, 103, 79, 168, 27, 20, 82, 182, 124, 50, 173, 147, 4, 140, 121, 62, 145, 59, 125, 143, 167, 101, 43, 118, 184, 57, 96, 135, 99, 52, 10, 13, 107, 40, 51, 137, 74, 75, 38, 144, 160, 53, 171, 35, 92, 111, 93, 69, 70, 47, 181, 64, 183, 176, 46, 129, 76, 189, 163, 98, 26, 21, 130, 78, 39, 186, 63, 100, 119, 155, 108, 30, 177, 132, 41, 91, 105, 83, 115, 28, 56, 37, 18, 193, 178, 73, 65, 34, 190, 5, 6, 128, 158, 22, 8, 114, 42, 161, 97, 36, 175, 104, 169, 31, 123, 94, 71, 55, 172, 33, 29, 12, 106, 32, 136, 153, 150, 142, 180, 95, 54, 151, 87, 156, 3, 120, 23, 192, 85, 60, 188, 49, 80, 45, 117, 102, 185, 139, 84, 126, 191, 66, 109, 9, 15, 68, 1, 24, 90, 152, 61, 58, 116, 134, 25, 89, 19, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "45", "1 -0.33", "10 -0.57", "11 -0.5", "12 -0.52", "13 -0.52", "14 -0.84", "15 -0.66", "16 0.91", "17 0.37", "18 0.37", "19 0.3", "2 0.24", "20 0.3", "21 0.1", "22 0.57", "23 0.29", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 0.1", "29 -0.15", "3 -0.34", "30 0.06", "31 0.13", "32 0.87", "33 -0.15", "34 -0.15", "35 0.68", "36 -0.15", "37 1.02", "4 -0.34", "48 0.15", "49 0.15", "5 -0.34", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "55 0.15", "6 -0.34", "7 -0.34", "8 -0.34", "9 -0.34" } }, { 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 { 112, 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 { "9", "1 10 acceptor", "1 11 acceptor", "1 12 acceptor", "1 12 anion", "1 13 acceptor", "1 14 cation", "6 14 15 17 18 19 20 rings", "6 21 24 25 26 27 29 rings", "6 28 30 31 33 34 36 rings" } } }, count { heavy-atom 37, 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 1 } }