PC-Compounds ::= { { id { id cid 53383334 }, 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 }, element { f, 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, 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 } }, bonds { aid1 { 1, 2, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 14, 16, 16, 17, 17, 18, 19, 20, 21, 21, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 28, 28, 29, 30, 31, 31, 32, 32, 33 }, aid2 { 20, 15, 18, 27, 33, 8, 15, 45, 14, 17, 18, 19, 22, 9, 10, 34, 11, 35, 36, 12, 37, 38, 13, 39, 40, 13, 41, 42, 43, 44, 15, 16, 46, 20, 21, 19, 23, 22, 24, 25, 26, 47, 27, 28, 48, 30, 49, 29, 50, 29, 51, 31, 30, 52, 53, 54, 32, 55, 33, 56, 57 }, order { single, double, double, single, single, single, single, single, single, single, single, single, double, 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, double, double, single, single, single, single, single, single, single, single, single, double, single, double, double, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 14, above 6, top 15, bottom 16, below 46, 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, 56, 57 }, conformers { { x { { 9256, 10, -4 }, { -11184, 10, -4 }, { 1735, 10, -3 }, { 41668, 10, -4 }, { -29442, 10, -4 }, { 4467, 10, -4 }, { 27102, 10, -4 }, { -39775, 10, -4 }, { -51791, 10, -4 }, { -44016, 10, -4 }, { -59855, 10, -4 }, { -52093, 10, -4 }, { -64055, 10, -4 }, { -725, 10, -3 }, { -15904, 10, -4 }, { -3429, 10, -4 }, { 3775, 10, -4 }, { 16059, 10, -4 }, { 15119, 10, -4 }, { 4737, 10, -4 }, { -8086, 10, -4 }, { 27929, 10, -4 }, { -7845, 10, -4 }, { 14705, 10, -4 }, { 8247, 10, -4 }, { -4575, 10, -4 }, { 40932, 10, -4 }, { -8144, 10, -4 }, { 3591, 10, -4 }, { 313, 10, -3 }, { 53089, 10, -4 }, { 61857, 10, -4 }, { 54433, 10, -4 }, { -35487, 10, -4 }, { -48468, 10, -4 }, { -58371, 10, -4 }, { -50147, 10, -4 }, { -35239, 10, -4 }, { -53991, 10, -4 }, { -68778, 10, -4 }, { -55575, 10, -4 }, { -45647, 10, -4 }, { -69205, 10, -4 }, { -71241, 10, -4 }, { -32314, 10, -4 }, { -12916, 10, -4 }, { -14433, 10, -4 }, { -17046, 10, -4 }, { 23488, 10, -4 }, { 14608, 10, -4 }, { -819, 10, -3 }, { -17213, 10, -4 }, { 6328, 10, -4 }, { 2923, 10, -4 }, { 55414, 10, -4 }, { 72281, 10, -4 }, { 5664, 10, -3 } }, y { { -11978, 10, -4 }, { -1637, 10, -4 }, { -12423, 10, -4 }, { -9968, 10, -4 }, { -3853, 10, -4 }, { 4324, 10, -4 }, { 20846, 10, -4 }, { -3399, 10, -4 }, { -12018, 10, -4 }, { 11038, 10, -4 }, { -5847, 10, -4 }, { 17171, 10, -4 }, { 8475, 10, -4 }, { -4194, 10, -4 }, { -2927, 10, -4 }, { -18552, 10, -4 }, { 18052, 10, -4 }, { -1022, 10, -4 }, { 26007, 10, -4 }, { -21664, 10, -4 }, { -28702, 10, -4 }, { 8331, 10, -4 }, { 23883, 10, -4 }, { 39624, 10, -4 }, { -34927, 10, -4 }, { -41966, 10, -4 }, { 3159, 10, -4 }, { 37449, 10, -4 }, { -4508, 10, -3 }, { 45332, 10, -4 }, { 9326, 10, -4 }, { -653, 10, -4 }, { -12208, 10, -4 }, { -7592, 10, -4 }, { -22057, 10, -4 }, { -13238, 10, -4 }, { 11183, 10, -4 }, { 17302, 10, -4 }, { -5992, 10, -4 }, { -11937, 10, -4 }, { 27146, 10, -4 }, { 18506, 10, -4 }, { 12805, 10, -4 }, { 8412, 10, -4 }, { -4452, 10, -4 }, { -1167, 10, -4 }, { -26918, 10, -4 }, { 18364, 10, -4 }, { 45869, 10, -4 }, { -37346, 10, -4 }, { -49875, 10, -4 }, { 41854, 10, -4 }, { -55406, 10, -4 }, { 55888, 10, -4 }, { 19707, 10, -4 }, { 437, 10, -4 }, { -22317, 10, -4 } }, z { { 26567, 10, -4 }, { -18896, 10, -4 }, { -6694, 10, -4 }, { -11669, 10, -4 }, { -471, 10, -3 }, { 3172, 10, -4 }, { -174, 10, -4 }, { -14817, 10, -4 }, { -10799, 10, -4 }, { -17717, 10, -4 }, { 628, 10, -4 }, { -6278, 10, -4 }, { -2536, 10, -4 }, { 4863, 10, -4 }, { -7619, 10, -4 }, { 7609, 10, -4 }, { 6805, 10, -4 }, { -2392, 10, -4 }, { 485, 10, -3 }, { 18479, 10, -4 }, { -748, 10, -4 }, { -3379, 10, -4 }, { 12112, 10, -4 }, { 8174, 10, -4 }, { 20993, 10, -4 }, { 1765, 10, -4 }, { -8233, 10, -4 }, { 15392, 10, -4 }, { 12635, 10, -4 }, { 13412, 10, -4 }, { -10079, 10, -4 }, { -14964, 10, -4 }, { -15753, 10, -4 }, { -24004, 10, -4 }, { -7892, 10, -4 }, { -19498, 10, -4 }, { -26819, 10, -4 }, { -19716, 10, -4 }, { 9889, 10, -4 }, { 2484, 10, -4 }, { -919, 10, -3 }, { 2497, 10, -4 }, { 6112, 10, -4 }, { -10825, 10, -4 }, { 5011, 10, -4 }, { 1373, 10, -3 }, { -9358, 10, -4 }, { 13686, 10, -4 }, { 6705, 10, -4 }, { 29456, 10, -4 }, { -4742, 10, -4 }, { 19436, 10, -4 }, { 14591, 10, -4 }, { 15944, 10, -4 }, { -8171, 10, -4 }, { -17582, 10, -4 }, { -18853, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "032E90A600000001" }, { 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 { 812695, 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 { 50798, 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 { "10165383 225 18040998444995858885", "10190108 129 18335999592799552225", "10305334 12 17617048876239109624", "10675989 125 18336826403662270252", "10906281 52 18128841753333669908", "10930396 42 18266150956482026976", "11135609 187 18261396620330745252", "11421498 54 18336547088864166289", "11578080 2 17827370087413502324", "11763715 3 15945966707084239146", "12035759 4 18123467181034567433", "12058002 1 18048918188390341470", "12160290 23 16956170983924688115", "12293681 160 18410014316927597184", "12788726 201 18342181021152450752", "13149001 5 18266178529274832230", "133893 2 17099471068891048810", "13590594 115 18202012018721614505", "14028597 1 18262509278853330248", "140371 6 18269566082183814580", "14400156 260 18197218053440226817", "14955137 171 18119218754099529555", "15324884 4 15815938032232504464", "15351339 4 18336259046528883179", "15439362 3 18197216069149920409", "15629462 23 18270418087155782771", "15775530 1 17761775473977762544", "16090146 7 17969812742478480710", "18681886 176 17917982906732522223", "19311894 1 18202002161897822303", "20465049 17 18411135861959316423", "20775438 99 17482241096741408511", "20832881 197 18413671318007685717", "22393880 68 18338504323025542175", "22440779 20 16738647984283516242", "23536364 44 18269272370143664821", "23559900 14 18198061585401938024", "25223398 141 17677623136624771251", "266924 1 18121781625561672354", "283562 15 18340213968764512352", "3178227 256 18335432278842113025", "340366 18 17489021677601958213", "3729539 64 18335422340040493470", "4258327 124 17242197814684061636", "44802255 64 16878527695219975342", "5265222 85 17896898731745491806", "57527295 17 18191019200472747426" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 6393, 10, -1 }, { 1117, 10, -2 }, { 539, 10, -2 }, { 189, 10, -2 }, { 506, 10, -2 }, { 6, 10, -2 }, { 42, 10, -2 }, { -135, 10, -2 }, { -892, 10, -2 }, { -97, 10, -2 }, { 418, 10, -2 }, { -49, 10, -2 }, { 5, 10, -1 }, { 22, 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 { 1410452, 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 { 3399, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 74, 12, 57, 66, 107, 73, 103, 17, 82, 32, 60, 90, 62, 26, 65, 68, 101, 71, 92, 89, 77, 42, 64, 112, 106, 9, 104, 99, 51, 93, 63, 88, 111, 39, 34, 78, 96, 113, 76, 98, 72, 4, 114, 61, 108, 55, 38, 5, 31, 52, 58, 85, 44, 80, 91, 28, 45, 15, 59, 75, 2, 110, 105, 83, 7, 95, 67, 115, 94, 35, 24, 54, 16, 47, 97, 81, 19, 87, 79, 40, 22, 53, 56, 48, 33, 23, 49, 100, 84, 14, 29, 69, 27, 41, 10, 37, 86, 11, 21, 43, 20, 6, 8, 50, 30, 36, 109, 18, 70, 46, 102, 3, 25, 13 } } } } }, 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 { "40", "1 -0.19", "14 0.5", "15 0.57", "16 -0.14", "17 0.12", "18 0.63", "19 0.18", "2 -0.57", "20 0.19", "21 -0.15", "22 0.53", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 0.05", "28 -0.15", "29 -0.15", "3 -0.57", "30 -0.15", "31 -0.15", "32 -0.15", "33 -0.01", "4 -0.28", "45 0.37", "47 0.15", "48 0.15", "49 0.15", "5 -0.73", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "55 0.15", "56 0.15", "57 0.15", "6 -0.48", "7 -0.63", "8 0.3" } }, { 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 { 72, 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 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 donor", "1 7 acceptor", "5 4 27 31 32 33 rings", "6 16 20 21 25 26 29 rings", "6 17 19 23 24 28 30 rings", "6 6 7 17 18 19 22 rings", "6 8 9 10 11 12 13 rings" } } }, count { heavy-atom 33, 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 2 } } }