PC-Compounds ::= { { id { id cid 60506049 }, 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, 60, 61 }, element { f, f, 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, 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, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 16, 16, 16, 17, 18, 18, 18, 19, 19, 21, 21, 22, 22, 23, 24, 24, 24, 25, 25, 25, 26, 26, 27, 27, 28, 28, 29, 29, 30, 30, 32 }, aid2 { 32, 32, 20, 31, 32, 11, 12, 16, 15, 17, 44, 20, 24, 52, 9, 10, 13, 33, 11, 34, 35, 12, 36, 37, 38, 39, 40, 41, 14, 15, 17, 19, 18, 20, 42, 43, 21, 45, 46, 47, 22, 48, 23, 49, 23, 50, 51, 25, 53, 54, 26, 55, 56, 27, 28, 29, 57, 30, 58, 31, 59, 31, 60, 61 }, order { 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, double, single, double, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, 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, 57, 58, 59, 60, 61 }, conformers { { x { { -18814, 10, -4 }, { -68, 10, -2 }, { -2139, 10, -3 }, { -27286, 10, -4 }, { -2213, 10, -4 }, { 53959, 10, -4 }, { -37837, 10, -4 }, { 21867, 10, -4 }, { 9818, 10, -4 }, { 22217, 10, -4 }, { -3158, 10, -4 }, { 8798, 10, -4 }, { 34924, 10, -4 }, { 40722, 10, -4 }, { 43292, 10, -4 }, { -14871, 10, -4 }, { 52653, 10, -4 }, { 42262, 10, -4 }, { 36953, 10, -4 }, { -2476, 10, -3 }, { 61035, 10, -4 }, { 45241, 10, -4 }, { 57091, 10, -4 }, { -49256, 10, -4 }, { -5732, 10, -3 }, { -49315, 10, -4 }, { -42163, 10, -4 }, { -49063, 10, -4 }, { -34763, 10, -4 }, { -41663, 10, -4 }, { -34514, 10, -4 }, { -15644, 10, -4 }, { 20265, 10, -4 }, { 11073, 10, -4 }, { 8933, 10, -4 }, { 30147, 10, -4 }, { 246, 10, -2 }, { -11239, 10, -4 }, { -5431, 10, -4 }, { 706, 10, -3 }, { 9451, 10, -4 }, { -18764, 10, -4 }, { -1367, 10, -3 }, { 61696, 10, -4 }, { 41908, 10, -4 }, { 50783, 10, -4 }, { 33158, 10, -4 }, { 2779, 10, -3 }, { 70264, 10, -4 }, { 42386, 10, -4 }, { 63378, 10, -4 }, { -3967, 10, -3 }, { -55571, 10, -4 }, { -45982, 10, -4 }, { -66164, 10, -4 }, { -61172, 10, -4 }, { -42321, 10, -4 }, { -54573, 10, -4 }, { -2954, 10, -3 }, { -41498, 10, -4 }, { -10657, 10, -4 } }, y { { -41623, 10, -4 }, { -43835, 10, -4 }, { 25902, 10, -4 }, { -3488, 10, -3 }, { 24116, 10, -4 }, { -9396, 10, -4 }, { 27654, 10, -4 }, { 8689, 10, -4 }, { 2497, 10, -4 }, { 23851, 10, -4 }, { 9737, 10, -4 }, { 30325, 10, -4 }, { 1949, 10, -4 }, { 149, 10, -3 }, { -4827, 10, -4 }, { 30784, 10, -4 }, { -5685, 10, -4 }, { -7473, 10, -4 }, { 6505, 10, -4 }, { 27759, 10, -4 }, { -8107, 10, -4 }, { 416, 10, -3 }, { -3037, 10, -4 }, { 25301, 10, -4 }, { 1305, 10, -3 }, { 269, 10, -4 }, { -3945, 10, -4 }, { -733, 10, -3 }, { -15759, 10, -4 }, { -19144, 10, -4 }, { -23358, 10, -4 }, { -35638, 10, -4 }, { 7207, 10, -4 }, { 2848, 10, -4 }, { -8111, 10, -4 }, { 28427, 10, -4 }, { 26149, 10, -4 }, { 5174, 10, -4 }, { 7992, 10, -4 }, { 29597, 10, -4 }, { 4099, 10, -3 }, { 27911, 10, -4 }, { 41694, 10, -4 }, { -14726, 10, -4 }, { 193, 10, -3 }, { -13256, 10, -4 }, { -13134, 10, -4 }, { 12145, 10, -4 }, { -13708, 10, -4 }, { 8003, 10, -4 }, { -4742, 10, -4 }, { 29765, 10, -4 }, { 34227, 10, -4 }, { 24319, 10, -4 }, { 12095, 10, -4 }, { 14462, 10, -4 }, { 1849, 10, -4 }, { -4136, 10, -4 }, { -18817, 10, -4 }, { -25017, 10, -4 }, { -2604, 10, -3 } }, z { { -15673, 10, -4 }, { 2317, 10, -4 }, { 14257, 10, -4 }, { 4216, 10, -4 }, { -5436, 10, -4 }, { -9424, 10, -4 }, { -2047, 10, -4 }, { -1188, 10, -3 }, { -4626, 10, -4 }, { -9405, 10, -4 }, { -8314, 10, -4 }, { -12925, 10, -4 }, { -8127, 10, -4 }, { 486, 10, -3 }, { -16691, 10, -4 }, { -8486, 10, -4 }, { 3769, 10, -4 }, { -31174, 10, -4 }, { 17477, 10, -4 }, { 2584, 10, -4 }, { 1471, 10, -3 }, { 2851, 10, -3 }, { 27123, 10, -4 }, { 6498, 10, -4 }, { 226, 10, -3 }, { 2776, 10, -4 }, { -8435, 10, -4 }, { 1447, 10, -3 }, { -7952, 10, -4 }, { 14954, 10, -4 }, { 3743, 10, -4 }, { -3929, 10, -4 }, { -22655, 10, -4 }, { 6251, 10, -4 }, { -7282, 10, -4 }, { -15453, 10, -4 }, { 1038, 10, -4 }, { -2487, 10, -4 }, { -18915, 10, -4 }, { -23742, 10, -4 }, { -10446, 10, -4 }, { -18326, 10, -4 }, { -8441, 10, -4 }, { -13154, 10, -4 }, { -36769, 10, -4 }, { -34897, 10, -4 }, { -33395, 10, -4 }, { 18895, 10, -4 }, { 13642, 10, -4 }, { 38267, 10, -4 }, { 35826, 10, -4 }, { -11812, 10, -4 }, { 5842, 10, -4 }, { 16906, 10, -4 }, { 8684, 10, -4 }, { -7925, 10, -4 }, { -17628, 10, -4 }, { 23276, 10, -4 }, { -16968, 10, -4 }, { 24094, 10, -4 }, { -5668, 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 "039B3FC100000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "2.1.0", software "Szybki TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 613678, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 50838, 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 { "10462674 125 15263374967548242743", "10794284 68 18051412074996300124", "10928967 22 17386558201778765722", "10939801 23 18263369251554913356", "11135609 149 14635130302207216024", "11211813 140 17677872596334327368", "12422481 6 18202279212815202908", "12633257 1 18336549438100767839", "12712778 12 18338505426172806211", "12717326 68 17409065342053339427", "12788726 201 18260557740224484676", "14279260 333 17676485013240907586", "14289278 72 18195516001520531258", "14508693 111 17970622107337452530", "14705955 166 17703786981610626840", "14918310 93 12993482307685978261", "14950920 106 17531251724628641867", "15001296 14 18115310115080301585", "15320294 125 17895183372846299666", "15326923 133 17911240516278667742", "15328829 1 17603875503262601806", "15406563 185 18343308072031836250", "16719943 64 18408891711493123207", "16728300 4 18040431097371031651", "17913733 40 16558741313606613188", "19611394 137 18201709670762657568", "20775530 9 17762345017186343143", "208703 8 17822010917035461283", "21033648 29 18060137622109448281", "21795232 338 18340473548720147850", "229767 44 18408878516952709027", "238918 7 18201727214854826431", "3383291 50 18412825803258472107", "3459 110 16916773141159032928", "3882209 13 17552049102990223271", "4394409 98 18115007629513573173", "5085150 59 18337100173752403949", "5104073 3 18410583911328223273", "550186 83 18113907074045733758", "563151 74 16200142193409210238", "602551 16 18411418393366099972" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 61732, 10, -2 }, { 1487, 10, -2 }, { 451, 10, -2 }, { 228, 10, -2 }, { 554, 10, -2 }, { 25, 10, -1 }, { -37, 10, -2 }, { 231, 10, -2 }, { -593, 10, -2 }, { -652, 10, -2 }, { 98, 10, -2 }, { 434, 10, -2 }, { 36, 10, -2 }, { -39, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 1320807, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 3434, 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, 46, 132, 50, 146, 35, 61, 88, 73, 57, 2, 160, 134, 110, 51, 77, 127, 140, 111, 34, 56, 43, 112, 100, 157, 90, 119, 60, 67, 36, 69, 126, 101, 159, 86, 40, 52, 137, 96, 41, 3, 63, 114, 75, 5, 26, 47, 116, 30, 118, 153, 149, 138, 72, 64, 150, 7, 154, 37, 128, 125, 49, 141, 158, 98, 18, 19, 29, 151, 17, 156, 62, 136, 133, 120, 109, 155, 115, 147, 129, 23, 28, 122, 143, 83, 32, 80, 79, 9, 95, 44, 33, 74, 104, 93, 106, 148, 8, 13, 108, 131, 38, 99, 130, 16, 68, 84, 42, 55, 142, 59, 105, 139, 78, 121, 145, 12, 144, 14, 123, 107, 152, 20, 117, 65, 91, 58, 24, 4, 87, 10, 76, 11, 85, 54, 31, 161, 66, 25, 92, 39, 97, 15, 6, 45, 70, 22, 71, 53, 89, 81, 135, 102, 124, 27, 113, 94, 103, 48, 82, 21 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "39", "1 -0.34", "11 0.27", "12 0.27", "13 -0.18", "15 -0.33", "16 0.33", "17 -0.15", "18 0.18", "19 -0.15", "2 -0.34", "20 0.57", "21 -0.15", "22 -0.15", "23 -0.15", "24 0.3", "25 0.14", "26 -0.14", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.57", "30 -0.15", "31 0.08", "32 0.96", "4 -0.36", "44 0.27", "48 0.15", "49 0.15", "5 -0.81", "50 0.15", "51 0.15", "52 0.37", "57 0.15", "58 0.15", "59 0.15", "6 0.03", "60 0.15", "7 -0.73", "8 0.18" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "2.3.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 102, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "10", "1 3 acceptor", "1 4 acceptor", "1 5 cation", "1 6 cation", "1 6 donor", "1 7 donor", "5 6 13 14 15 17 rings", "6 14 17 19 21 22 23 rings", "6 26 27 28 29 30 31 rings", "6 5 8 9 10 11 12 rings" } } }, count { heavy-atom 32, 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 } } }