PC-Compounds ::= { { id { id cid 60258405 }, 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 }, element { s, 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, h, h, h } }, bonds { aid1 { 1, 1, 1, 1, 4, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 18, 18, 18, 19, 20, 22, 22, 23, 23, 23, 24, 24, 25, 26, 26, 27, 27, 27, 28 }, aid2 { 2, 3, 5, 8, 21, 9, 12, 21, 22, 40, 25, 28, 10, 13, 14, 15, 11, 29, 16, 21, 30, 31, 32, 17, 33, 19, 34, 20, 35, 17, 36, 37, 19, 20, 23, 38, 39, 24, 25, 41, 42, 43, 26, 27, 44, 28, 45, 46, 47, 48, 49 }, order { double, double, single, single, double, single, single, single, single, single, double, single, single, double, double, single, double, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, double, 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 }, conformers { { x { { 17772, 10, -4 }, { 7092, 10, -4 }, { 27787, 10, -4 }, { -25247, 10, -4 }, { 25744, 10, -4 }, { -303, 10, -2 }, { -63151, 10, -4 }, { 10399, 10, -4 }, { 35904, 10, -4 }, { -2563, 10, -4 }, { -8465, 10, -4 }, { 17458, 10, -4 }, { 1746, 10, -3 }, { 47659, 10, -4 }, { 33936, 10, -4 }, { -1403, 10, -4 }, { 11559, 10, -4 }, { 55475, 10, -4 }, { 57444, 10, -4 }, { 43722, 10, -4 }, { -21974, 10, -4 }, { -43716, 10, -4 }, { 65934, 10, -4 }, { -5063, 10, -3 }, { -50368, 10, -4 }, { -63797, 10, -4 }, { -44181, 10, -4 }, { -69549, 10, -4 }, { -7658, 10, -4 }, { 1272, 10, -3 }, { 9672, 10, -4 }, { 23691, 10, -4 }, { 27562, 10, -4 }, { 49522, 10, -4 }, { 24848, 10, -4 }, { -5832, 10, -4 }, { 17056, 10, -4 }, { 66592, 10, -4 }, { 42065, 10, -4 }, { -26585, 10, -4 }, { 61471, 10, -4 }, { 7148, 10, -3 }, { 72992, 10, -4 }, { -46075, 10, -4 }, { -69523, 10, -4 }, { -41371, 10, -4 }, { -35291, 10, -4 }, { -50932, 10, -4 }, { -79794, 10, -4 } }, y { { 19968, 10, -4 }, { 2979, 10, -3 }, { 22276, 10, -4 }, { -24851, 10, -4 }, { 17942, 10, -4 }, { -1976, 10, -4 }, { -13479, 10, -4 }, { 4428, 10, -4 }, { 7613, 10, -4 }, { 1882, 10, -4 }, { -10526, 10, -4 }, { 196, 10, -2 }, { -5437, 10, -4 }, { 9034, 10, -4 }, { -3737, 10, -4 }, { -20391, 10, -4 }, { -17847, 10, -4 }, { -12245, 10, -4 }, { -894, 10, -4 }, { -13665, 10, -4 }, { -13178, 10, -4 }, { -1448, 10, -4 }, { -22864, 10, -4 }, { 10569, 10, -4 }, { -1309, 10, -3 }, { 10575, 10, -4 }, { 23558, 10, -4 }, { -1605, 10, -4 }, { 955, 10, -3 }, { 29466, 10, -4 }, { 11951, 10, -4 }, { 19244, 10, -4 }, { -3696, 10, -4 }, { 17913, 10, -4 }, { -5273, 10, -4 }, { -30109, 10, -4 }, { -25524, 10, -4 }, { 361, 10, -4 }, { -22474, 10, -4 }, { 7011, 10, -4 }, { -32728, 10, -4 }, { -2341, 10, -3 }, { -20795, 10, -4 }, { -22986, 10, -4 }, { 19736, 10, -4 }, { 23667, 10, -4 }, { 25277, 10, -4 }, { 32028, 10, -4 }, { -2143, 10, -4 } }, z { { 7994, 10, -4 }, { 641, 10, -3 }, { 18359, 10, -4 }, { 1539, 10, -4 }, { -7326, 10, -4 }, { 2892, 10, -4 }, { -9497, 10, -4 }, { 10985, 10, -4 }, { -783, 10, -3 }, { 6503, 10, -4 }, { 8907, 10, -4 }, { -19558, 10, -4 }, { 17872, 10, -4 }, { -455, 10, -4 }, { -15697, 10, -4 }, { 15794, 10, -4 }, { 20274, 10, -4 }, { -8812, 10, -4 }, { -945, 10, -4 }, { -16189, 10, -4 }, { 4229, 10, -4 }, { -1623, 10, -4 }, { -9328, 10, -4 }, { -2695, 10, -4 }, { -5116, 10, -4 }, { -7164, 10, -4 }, { 885, 10, -4 }, { -1041, 10, -3 }, { 746, 10, -4 }, { -1945, 10, -3 }, { -20203, 10, -4 }, { -28556, 10, -4 }, { 21462, 10, -4 }, { 5515, 10, -4 }, { -21438, 10, -4 }, { 17815, 10, -4 }, { 2564, 10, -3 }, { 4787, 10, -4 }, { -22335, 10, -4 }, { 5786, 10, -4 }, { -1099, 10, -3 }, { 102, 10, -4 }, { -17433, 10, -4 }, { -4652, 10, -4 }, { -8133, 10, -4 }, { 11468, 10, -4 }, { -5276, 10, -4 }, { -766, 10, -4 }, { -13945, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "039778650000000C" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 880632, 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 { 40617, 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 17968663714194192178", "10613725 11 18411703175108952183", "10670039 82 17967813808600791845", "10675989 125 17967534588835345352", "10693767 8 18343576318108816278", "10764073 3 18047723148813052976", "11720765 8 18130785685459883040", "11828532 37 18265619956526354831", "12202916 173 18341896265180435582", "12633257 1 12751230433213141617", "13083527 12 13398629446320188050", "13782708 43 16343415228772053967", "14251751 18 16917062300196188047", "14289585 56 17095805417072217149", "14681490 219 18337671914712621972", "14840074 17 16081088195160884639", "14931854 50 18335410245855400845", "15001296 14 17168426103203642885", "15052358 14 18114473288084596022", "15183329 4 18409169878790972054", "15420108 30 17472428647233271488", "15475509 8 18041284283601436748", "1601671 61 17240480316595366780", "17349148 13 14476967799964634421", "1813 80 13038913252489429171", "20465049 17 18041002851410862211", "20567600 247 17275099548667046959", "20567600 70 12391499911039012197", "20567600 9 18113334193974559265", "21458453 9 10303223830128712126", "221357 26 18341891905271041673", "22224240 67 8358251527708069068", "22393880 68 18410847738447526305", "22440779 20 15797129541968664634", "23559900 14 18201431528252877769", "3004659 81 18335423452779459758", "3459 83 18268440044194063706", "38570 142 17822014185848899603", "4340502 62 10809342230674932800", "439807 62 17059485383417504735", "474 4 17530955917640872201", "504579 68 18336249216472531519", "513532 50 18271231811949547658", "59682541 52 18059853991048566453", "59755656 215 18334010575372900175", "6081469 158 17846501405675391118", "633830 44 17750231585280858870", "67856867 119 10663805408872935699", "7399639 24 17043461302184256778", "8988823 20 16630524047059800394", "9689198 14 13334751119698166102", "9862260 156 18113331990798897834" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 54753, 10, -2 }, { 1649, 10, -2 }, { 275, 10, -2 }, { 173, 10, -2 }, { 1337, 10, -2 }, { 67, 10, -2 }, { -23, 10, -2 }, { -315, 10, -2 }, { 921, 10, -2 }, { -64, 10, -2 }, { -42, 10, -2 }, { -148, 10, -2 }, { -16, 10, -2 }, { 72, 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 { 1165221, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3064, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 12, 170, 110, 137, 105, 64, 147, 68, 80, 126, 152, 155, 34, 115, 139, 55, 57, 92, 143, 21, 24, 169, 104, 25, 108, 120, 164, 149, 1, 70, 157, 124, 99, 167, 161, 168, 44, 72, 41, 8, 97, 15, 17, 144, 145, 103, 88, 31, 106, 65, 159, 78, 69, 61, 42, 133, 85, 122, 135, 113, 73, 35, 54, 154, 23, 56, 5, 84, 83, 14, 19, 13, 119, 162, 89, 37, 142, 130, 138, 10, 86, 18, 51, 156, 62, 114, 66, 77, 100, 6, 127, 151, 16, 165, 146, 160, 173, 98, 32, 43, 36, 171, 9, 132, 60, 101, 20, 53, 81, 79, 71, 38, 52, 123, 2, 121, 82, 112, 27, 90, 172, 158, 67, 63, 75, 109, 91, 22, 30, 50, 95, 163, 94, 74, 28, 45, 76, 47, 125, 58, 96, 116, 141, 11, 93, 59, 129, 33, 39, 102, 150, 7, 49, 134, 136, 48, 3, 111, 40, 118, 87, 166, 148, 128, 117, 46, 131, 4, 29, 26, 107, 153, 140 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "40", "1 1.45", "10 -0.15", "11 0.09", "12 0.36", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.14", "19 -0.15", "2 -0.65", "20 -0.15", "21 0.54", "22 0.12", "23 0.14", "24 -0.14", "25 0.16", "26 -0.15", "27 0.14", "28 0.16", "29 0.15", "3 -0.65", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.57", "40 0.37", "44 0.15", "45 0.15", "49 0.15", "5 -0.69", "6 -0.55", "7 -0.62", "8 -0.01", "9 0.2" } }, { 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 { 6, 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 { "8", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 6 donor", "1 7 acceptor", "6 7 22 24 25 26 28 rings", "6 8 10 11 13 16 17 rings", "6 9 14 15 18 19 20 rings" } } }, count { heavy-atom 28, 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 2 } } }