PC-Compounds ::= { { id { id cid 11581915 }, 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 }, element { n, 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, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 2, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 11, 11, 12, 14, 14, 14, 15, 16, 16, 17, 17, 18, 19, 19, 20, 20, 21, 21, 22, 23, 23, 24, 24, 25, 25, 26, 27, 27, 28, 28, 29, 30 }, aid2 { 6, 9, 32, 13, 15, 40, 10, 21, 13, 22, 29, 30, 11, 14, 31, 8, 10, 15, 12, 16, 12, 17, 13, 19, 20, 33, 34, 35, 36, 37, 18, 38, 18, 39, 41, 23, 42, 24, 43, 22, 25, 44, 26, 45, 26, 46, 27, 28, 47, 29, 48, 30, 49, 50, 51 }, order { single, single, single, single, single, single, double, single, double, single, double, single, single, single, single, single, single, double, double, single, single, double, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, double, single, single, single, double, single, single, single, single, double, single, single, single } }, stereo { tetrahedral { center 6, above 1, top 14, bottom 11, below 31, parity counterclockwise, 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 }, conformers { { x { { -30604, 10, -4 }, { 13939, 10, -4 }, { 16111, 10, -4 }, { 32983, 10, -4 }, { 41715, 10, -4 }, { -23057, 10, -4 }, { 202, 10, -4 }, { -11634, 10, -4 }, { -2687, 10, -3 }, { 12235, 10, -4 }, { -2569, 10, -3 }, { -15348, 10, -4 }, { 2058, 10, -3 }, { -25675, 10, -4 }, { 153, 10, -3 }, { -19482, 10, -4 }, { -34696, 10, -4 }, { -31003, 10, -4 }, { -15383, 10, -4 }, { -38347, 10, -4 }, { 28535, 10, -4 }, { 36626, 10, -4 }, { -17809, 10, -4 }, { -40773, 10, -4 }, { 33019, 10, -4 }, { -30503, 10, -4 }, { 46557, 10, -4 }, { 23841, 10, -4 }, { 50351, 10, -4 }, { 28651, 10, -4 }, { -12347, 10, -4 }, { -3935, 10, -3 }, { -923, 10, -3 }, { -19552, 10, -4 }, { -23372, 10, -4 }, { -36181, 10, -4 }, { -5157, 10, -4 }, { -16842, 10, -4 }, { -43692, 10, -4 }, { 17576, 10, -4 }, { -37082, 10, -4 }, { -5495, 10, -4 }, { -46572, 10, -4 }, { 46504, 10, -4 }, { -9818, 10, -4 }, { -50667, 10, -4 }, { -32396, 10, -4 }, { 542, 10, -2 }, { 13196, 10, -4 }, { 60773, 10, -4 }, { 21892, 10, -4 } }, y { { -6953, 10, -4 }, { 38149, 10, -4 }, { 7054, 10, -4 }, { 23177, 10, -4 }, { -34079, 10, -4 }, { -1785, 10, -3 }, { 2635, 10, -3 }, { 23074, 10, -4 }, { 6538, 10, -4 }, { 19103, 10, -4 }, { -19588, 10, -4 }, { 9726, 10, -4 }, { 2665, 10, -3 }, { -30631, 10, -4 }, { 38069, 10, -4 }, { 33224, 10, -4 }, { 16694, 10, -4 }, { 30038, 10, -4 }, { -23735, 10, -4 }, { -1699, 10, -3 }, { 3433, 10, -4 }, { 11176, 10, -4 }, { -25334, 10, -4 }, { -18589, 10, -4 }, { -9328, 10, -4 }, { -22761, 10, -4 }, { -11582, 10, -4 }, { -19483, 10, -4 }, { -24002, 10, -4 }, { -3155, 10, -3 }, { -15988, 10, -4 }, { -8792, 10, -4 }, { 2054, 10, -4 }, { -38928, 10, -4 }, { -29172, 10, -4 }, { -33686, 10, -4 }, { 46415, 10, -4 }, { 43724, 10, -4 }, { 14341, 10, -4 }, { 45536, 10, -4 }, { 3794, 10, -3 }, { -25857, 10, -4 }, { -13905, 10, -4 }, { 8035, 10, -4 }, { -28603, 10, -4 }, { -16627, 10, -4 }, { -2402, 10, -3 }, { -4041, 10, -4 }, { -18282, 10, -4 }, { -26224, 10, -4 }, { -39766, 10, -4 } }, z { { 1635, 10, -3 }, { -14712, 10, -4 }, { 1615, 10, -4 }, { -15321, 10, -4 }, { 12573, 10, -4 }, { 1098, 10, -3 }, { -1666, 10, -4 }, { 5728, 10, -4 }, { 14621, 10, -4 }, { -3285, 10, -4 }, { -3822, 10, -4 }, { 7435, 10, -4 }, { -11424, 10, -4 }, { 18921, 10, -4 }, { -8829, 10, -4 }, { 11232, 10, -4 }, { 20114, 10, -4 }, { 18418, 10, -4 }, { -12076, 10, -4 }, { -8783, 10, -4 }, { -2209, 10, -4 }, { -10338, 10, -4 }, { -2572, 10, -3 }, { -22426, 10, -4 }, { 2816, 10, -4 }, { -30894, 10, -4 }, { 5159, 10, -4 }, { 5364, 10, -4 }, { 999, 10, -3 }, { 10186, 10, -4 }, { 12532, 10, -4 }, { 21146, 10, -4 }, { 2852, 10, -4 }, { 1522, 10, -3 }, { 29534, 10, -4 }, { 18218, 10, -4 }, { -1046, 10, -3 }, { 10258, 10, -4 }, { 25744, 10, -4 }, { -20572, 10, -4 }, { 22727, 10, -4 }, { -8158, 10, -4 }, { -2401, 10, -4 }, { -13556, 10, -4 }, { -3231, 10, -3 }, { -26452, 10, -4 }, { -41514, 10, -4 }, { 3626, 10, -4 }, { 3715, 10, -4 }, { 12033, 10, -4 }, { 12321, 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 "00B0B9DB00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 987725, 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 { 55956, 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 { "10483366 6 17831550134591323565", "10622 236 18341322366600574231", "11135926 11 18041851743571491452", "11427363 43 18055883633354941079", "11524674 6 17551500051492175888", "11552529 35 18058154056315451256", "11720765 8 17983260959450618829", "12539773 59 17771659929051162267", "12553582 1 17482009125742295597", "12788726 201 18131359643571959457", "13004483 165 17916570059955190487", "13911987 19 17395028985324600124", "14114206 34 17459750311770296994", "14674994 50 18054203476149950444", "14725015 67 16895974440243248435", "15403338 16 18041009388746946875", "15420108 30 17478888286715069633", "15484559 13 15874169714371069852", "16110190 28 18119823413128513314", "19026451 147 17840290443897925438", "19311894 1 17624148491702847614", "19319366 153 17617390914285513007", "20028762 73 17689152305984305981", "21133410 90 17487303081236388981", "21315764 21 18046599443264311135", "2132832 1 18270102600190623394", "238 59 17684911884392156503", "238918 7 17332245299346213166", "4017518 198 17627512635831239182", "44880168 125 17624127210045404130", "463206 1 17767117975307848047", "563151 97 18120096336325418428", "6287921 2 17052195311865774313", "6438754 60 17984687081787115735", "7471813 234 18270383010231781126" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 59248, 10, -2 }, { 866, 10, -2 }, { 58, 10, -1 }, { 243, 10, -2 }, { 64, 10, -1 }, { 219, 10, -2 }, { -97, 10, -2 }, { -632, 10, -2 }, { 119, 10, -2 }, { -28, 10, -2 }, { -47, 10, -2 }, { -264, 10, -2 }, { -115, 10, -2 }, { -521, 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 { 1331075, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3083, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 18, 16, 44, 95, 118, 71, 42, 74, 67, 146, 101, 15, 78, 136, 52, 43, 116, 58, 12, 93, 29, 140, 41, 138, 131, 66, 69, 123, 5, 70, 125, 92, 40, 135, 21, 149, 86, 33, 50, 115, 143, 77, 105, 104, 38, 87, 64, 72, 60, 68, 47, 2, 35, 39, 62, 20, 109, 65, 53, 76, 84, 4, 113, 3, 57, 106, 83, 82, 141, 110, 45, 122, 103, 46, 75, 34, 90, 63, 139, 79, 23, 133, 94, 13, 61, 97, 36, 30, 150, 48, 144, 26, 137, 8, 91, 25, 24, 51, 11, 132, 147, 151, 96, 80, 27, 112, 100, 19, 98, 22, 129, 31, 9, 121, 10, 134, 99, 130, 108, 81, 14, 114, 37, 119, 32, 102, 49, 120, 6, 117, 28, 73, 55, 148, 54, 145, 85, 128, 111, 124, 17, 152, 89, 107, 88, 126, 142, 127, 59, 56, 7 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "45", "1 -0.87", "10 0.26", "11 -0.14", "12 -0.15", "13 0.11", "15 -0.3", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 0.03", "20 -0.15", "21 0.31", "22 0.16", "23 -0.15", "24 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "29 0.16", "3 -0.57", "30 0.16", "32 0.4", "33 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.57", "40 0.27", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.62", "50 0.15", "51 0.15", "6 0.51", "7 -0.05", "8 0.05", "9 0.1" } }, { 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 { 5, 10, 0 } }, { 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 { "11", "1 1 cation", "1 1 donor", "1 2 donor", "1 3 acceptor", "1 5 acceptor", "3 2 4 13 cation", "5 2 7 10 13 15 rings", "6 11 19 20 23 24 26 rings", "6 3 4 10 13 21 22 rings", "6 5 25 27 28 29 30 rings", "6 8 9 12 16 17 18 rings" } } }, count { heavy-atom 30, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 4 } } }