PC-Compounds ::= { { id { id cid 3047786 }, 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 }, 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, 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, 5, 5, 6, 6, 7, 8, 8, 8, 8, 9, 9, 9, 10, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 18, 19, 20, 20, 21, 21, 22, 22, 22, 23, 24, 25, 25, 25, 26, 26, 26, 27, 27, 27 }, aid2 { 11, 5, 10, 13, 6, 11, 16, 7, 10, 6, 7, 28, 29, 12, 9, 17, 18, 30, 11, 31, 32, 15, 20, 21, 14, 33, 19, 25, 19, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 23, 45, 24, 46, 23, 24, 26, 47, 48, 49, 50, 51, 27, 52, 53, 54, 55, 56 }, order { double, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, double, single, single, single, single, 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 } }, 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 }, conformers { { x { { -5726, 10, -4 }, { -25012, 10, -4 }, { 4443, 10, -4 }, { -1334, 10, -3 }, { -1193, 10, -3 }, { -7259, 10, -4 }, { -4903, 10, -4 }, { 16305, 10, -4 }, { 17239, 10, -4 }, { -25412, 10, -4 }, { 4246, 10, -4 }, { 929, 10, -3 }, { -3631, 10, -3 }, { -48428, 10, -4 }, { -38224, 10, -4 }, { 16338, 10, -4 }, { 5283, 10, -4 }, { 13594, 10, -4 }, { -49213, 10, -4 }, { 17438, 10, -4 }, { 15069, 10, -4 }, { 37005, 10, -4 }, { 31272, 10, -4 }, { 28903, 10, -4 }, { -61184, 10, -4 }, { 51793, 10, -4 }, { 58721, 10, -4 }, { -5053, 10, -4 }, { -14854, 10, -4 }, { 25935, 10, -4 }, { 25163, 10, -4 }, { 2004, 10, -3 }, { -35099, 10, -4 }, { -3899, 10, -3 }, { 25573, 10, -4 }, { 14858, 10, -4 }, { 17559, 10, -4 }, { -4845, 10, -4 }, { 6498, 10, -4 }, { 5971, 10, -4 }, { 21074, 10, -4 }, { 3692, 10, -4 }, { 14343, 10, -4 }, { -58998, 10, -4 }, { 13124, 10, -4 }, { 8899, 10, -4 }, { 37469, 10, -4 }, { 33248, 10, -4 }, { -59441, 10, -4 }, { -66203, 10, -4 }, { -6797, 10, -3 }, { 55912, 10, -4 }, { 54197, 10, -4 }, { 55149, 10, -4 }, { 69534, 10, -4 }, { 56871, 10, -4 } }, y { { 232, 10, -2 }, { -6216, 10, -4 }, { 10744, 10, -4 }, { -18227, 10, -4 }, { -5352, 10, -4 }, { 2583, 10, -4 }, { -12651, 10, -4 }, { 39534, 10, -4 }, { 28383, 10, -4 }, { -14262, 10, -4 }, { 20627, 10, -4 }, { -14476, 10, -4 }, { -614, 10, -4 }, { -2963, 10, -4 }, { -16756, 10, -4 }, { 7859, 10, -4 }, { 4959, 10, -3 }, { 33473, 10, -4 }, { -1138, 10, -3 }, { -5592, 10, -4 }, { -2515, 10, -3 }, { -18041, 10, -4 }, { -7372, 10, -4 }, { -26929, 10, -4 }, { 2541, 10, -4 }, { -19948, 10, -4 }, { -12605, 10, -4 }, { -4223, 10, -4 }, { 9641, 10, -4 }, { 44779, 10, -4 }, { 21456, 10, -4 }, { 32921, 10, -4 }, { 5489, 10, -4 }, { -22976, 10, -4 }, { 11843, 10, -4 }, { 12183, 10, -4 }, { -2957, 10, -4 }, { 4595, 10, -3 }, { 58574, 10, -4 }, { 52733, 10, -4 }, { 25851, 10, -4 }, { 28985, 10, -4 }, { 41274, 10, -4 }, { -13253, 10, -4 }, { 2637, 10, -4 }, { -32166, 10, -4 }, { -387, 10, -4 }, { -35268, 10, -4 }, { 868, 10, -3 }, { 8824, 10, -4 }, { -5573, 10, -4 }, { -16483, 10, -4 }, { -30639, 10, -4 }, { -16166, 10, -4 }, { -14232, 10, -4 }, { -1821, 10, -4 } }, z { { 1674, 10, -4 }, { -2788, 10, -4 }, { -15022, 10, -4 }, { 12033, 10, -4 }, { -6254, 10, -4 }, { -18166, 10, -4 }, { 2766, 10, -4 }, { 7451, 10, -4 }, { -3117, 10, -4 }, { 8554, 10, -4 }, { -5116, 10, -4 }, { 2915, 10, -4 }, { -869, 10, -3 }, { -331, 10, -3 }, { 14256, 10, -4 }, { -22938, 10, -4 }, { 4008, 10, -4 }, { 21242, 10, -4 }, { 8618, 10, -4 }, { 998, 10, -3 }, { -4005, 10, -4 }, { 3203, 10, -4 }, { 10122, 10, -4 }, { -386, 10, -3 }, { -8829, 10, -4 }, { 3362, 10, -4 }, { -8089, 10, -4 }, { -26469, 10, -4 }, { -2163, 10, -3 }, { 7714, 10, -4 }, { -112, 10, -4 }, { -12701, 10, -4 }, { -17544, 10, -4 }, { 23104, 10, -4 }, { -18763, 10, -4 }, { -32883, 10, -4 }, { -23982, 10, -4 }, { 588, 10, -3 }, { 10175, 10, -4 }, { -646, 10, -3 }, { 23673, 10, -4 }, { 22295, 10, -4 }, { 28907, 10, -4 }, { 12929, 10, -4 }, { 15615, 10, -4 }, { -9572, 10, -4 }, { 15684, 10, -4 }, { -931, 10, -3 }, { -17731, 10, -4 }, { -1396, 10, -4 }, { -11671, 10, -4 }, { 12923, 10, -4 }, { 281, 10, -3 }, { -17812, 10, -4 }, { -7629, 10, -4 }, { -757, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "002E816A00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 685339, 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 { 35637, 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 { "10006869 2 17472693634030382129", "11582403 64 16625449993586268560", "12156800 1 16985224213179187016", "12236239 1 15913321373336286706", "12422481 6 17899388038982429104", "12516196 113 18411135809897826646", "12788726 201 18191018998313509210", "13134695 92 18411413999414141935", "13540713 4 17968938738398939147", "13899415 154 18410301302273631862", "14713325 29 17980763732368074082", "14849402 71 18337681896871115849", "14955137 171 18411706499498340534", "15064986 96 18194105546242755960", "15131766 46 16412909852736943154", "15927050 60 17908145735123065438", "17357779 13 18263632996410741215", "17980427 23 17846509084575555265", "17980427 26 18054225711222171781", "1813 80 18059866030042409342", "18785283 64 18192145112557181881", "20600515 1 18115888320404279999", "20691752 17 15719665571884187463", "21033648 29 17774139220587661651", "21120745 212 18196671609467993292", "21304253 13 18341611482033687721", "21641784 216 18267604424621959476", "23175994 123 18410573959677364827", "23352939 185 18342742897211087128", "23419403 2 18043504240227000276", "23557571 272 18192151499801681710", "23558518 356 17545317476092507838", "23559900 14 17822291327461805079", "283562 15 18119248363999570042", "3411729 13 18042681887308148120", "437815 12 18410293579722207326", "495365 180 18338792450727298021", "5895379 119 17487923128500751153", "6004065 56 18411128148077344135", "6823239 73 17168145688877443369", "81228 2 17755877319902499942", "9981440 41 17690830577513154105" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 53483, 10, -2 }, { 976, 10, -2 }, { 466, 10, -2 }, { 16, 10, -1 }, { 57, 10, -1 }, { 766, 10, -2 }, { 23, 10, -2 }, { -751, 10, -2 }, { 47, 10, -2 }, { -427, 10, -2 }, { -168, 10, -2 }, { -1, 10, -2 }, { 54, 10, -2 }, { 115, 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 { 1139691, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3017, 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, 91, 59, 71, 26, 17, 64, 65, 25, 73, 74, 97, 94, 82, 41, 5, 72, 2, 6, 23, 33, 47, 18, 70, 20, 37, 45, 80, 87, 88, 11, 62, 86, 77, 83, 66, 92, 81, 96, 21, 85, 39, 43, 40, 95, 53, 76, 15, 93, 22, 90, 60, 89, 30, 14, 4, 57, 42, 24, 13, 50, 35, 67, 44, 75, 68, 3, 54, 63, 29, 56, 7, 48, 34, 16, 10, 12, 9, 51, 79, 8, 32, 69, 28, 49, 78, 52, 38, 36, 84, 58, 61, 19, 31, 27, 55, 46 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "30", "1 -0.57", "10 0.14", "11 0.57", "12 0.05", "13 -0.18", "14 -0.14", "15 -0.11", "16 0.3", "19 -0.15", "2 0.33", "20 -0.15", "21 -0.15", "22 -0.14", "23 -0.15", "24 -0.15", "25 0.14", "26 0.14", "3 -0.66", "33 0.15", "34 0.15", "4 -0.57", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "5 -0.33", "6 0.48", "7 0.17", "9 0.06" } }, { 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 { 7, 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 { "7", "1 1 acceptor", "1 27 hydrophobe", "3 2 4 10 cation", "3 8 17 18 hydrophobe", "5 2 4 5 7 10 rings", "6 12 20 21 22 23 24 rings", "6 2 10 13 14 15 19 rings" } } }, count { heavy-atom 27, 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 1 } } }