PC-Compounds ::= { { id { id cid 60190254 }, 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, 62, 63, 64, 65 }, element { o, 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, 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, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 13, 15, 15, 16, 16, 16, 16, 17, 18, 18, 19, 19, 19, 20, 20, 21, 22, 22, 23, 24, 24, 25, 25, 25, 26, 26, 26, 27, 27, 28, 28, 30, 30, 30, 31, 31, 31, 32, 32, 32 }, aid2 { 17, 22, 57, 23, 29, 32, 9, 10, 23, 11, 13, 17, 14, 21, 25, 9, 10, 11, 12, 33, 34, 35, 36, 37, 38, 14, 15, 14, 22, 39, 21, 24, 18, 19, 20, 40, 18, 45, 46, 20, 41, 42, 43, 44, 27, 47, 48, 26, 28, 49, 50, 51, 52, 30, 53, 54, 29, 55, 29, 56, 31, 58, 59, 60, 61, 62, 63, 64, 65 }, order { double, 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, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 13, above 6, top 22, bottom 14, below 39, 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, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65 }, conformers { { x { { 35914, 10, -4 }, { 40569, 10, -4 }, { -24227, 10, -4 }, { -43713, 10, -4 }, { -14055, 10, -4 }, { 23277, 10, -4 }, { 1803, 10, -4 }, { -377, 10, -4 }, { -2502, 10, -4 }, { -11524, 10, -4 }, { 13234, 10, -4 }, { -3433, 10, -4 }, { 21449, 10, -4 }, { 6987, 10, -4 }, { -15398, 10, -4 }, { 54858, 10, -4 }, { 34126, 10, -4 }, { 44049, 10, -4 }, { 67823, 10, -4 }, { 67264, 10, -4 }, { -11806, 10, -4 }, { 26485, 10, -4 }, { -23784, 10, -4 }, { -28906, 10, -4 }, { 9405, 10, -4 }, { -34255, 10, -4 }, { -21079, 10, -4 }, { -38267, 10, -4 }, { -34398, 10, -4 }, { -44597, 10, -4 }, { -55794, 10, -4 }, { -39128, 10, -4 }, { -503, 10, -3 }, { 5207, 10, -4 }, { -8189, 10, -4 }, { -19973, 10, -4 }, { 16172, 10, -4 }, { 12811, 10, -4 }, { 27112, 10, -4 }, { 51183, 10, -4 }, { 72818, 10, -4 }, { 69101, 10, -4 }, { 68188, 10, -4 }, { 7185, 10, -3 }, { 4828, 10, -3 }, { 38829, 10, -4 }, { 22544, 10, -4 }, { 2389, 10, -3 }, { -32215, 10, -4 }, { 5804, 10, -4 }, { 20001, 10, -4 }, { 7926, 10, -4 }, { -29389, 10, -4 }, { -39093, 10, -4 }, { -17545, 10, -4 }, { -48666, 10, -4 }, { 43596, 10, -4 }, { -39769, 10, -4 }, { -49051, 10, -4 }, { -51827, 10, -4 }, { -62979, 10, -4 }, { -61155, 10, -4 }, { -47833, 10, -4 }, { -35157, 10, -4 }, { -32001, 10, -4 } }, y { { -22689, 10, -4 }, { 17333, 10, -4 }, { -37181, 10, -4 }, { 41074, 10, -4 }, { -24706, 10, -4 }, { -4151, 10, -4 }, { 26037, 10, -4 }, { -10494, 10, -4 }, { -18905, 10, -4 }, { -18812, 10, -4 }, { -12472, 10, -4 }, { 4652, 10, -4 }, { 10644, 10, -4 }, { 13598, 10, -4 }, { 11626, 10, -4 }, { -9581, 10, -4 }, { -10481, 10, -4 }, { -1587, 10, -4 }, { -2891, 10, -4 }, { -12663, 10, -4 }, { 25138, 10, -4 }, { 16215, 10, -4 }, { -33028, 10, -4 }, { 8149, 10, -4 }, { 38344, 10, -4 }, { -36838, 10, -4 }, { 35247, 10, -4 }, { 18169, 10, -4 }, { 31512, 10, -4 }, { -46063, 10, -4 }, { -49753, 10, -4 }, { 54558, 10, -4 }, { -13404, 10, -4 }, { -26342, 10, -4 }, { -26254, 10, -4 }, { -13293, 10, -4 }, { -23023, 10, -4 }, { -9298, 10, -4 }, { 15169, 10, -4 }, { -1694, 10, -3 }, { -6022, 10, -4 }, { 7589, 10, -4 }, { -8749, 10, -4 }, { -22369, 10, -4 }, { 5613, 10, -4 }, { 3859, 10, -4 }, { 26197, 10, -4 }, { 979, 10, -3 }, { -2174, 10, -4 }, { 44231, 10, -4 }, { 3629, 10, -3 }, { 43812, 10, -4 }, { -41799, 10, -4 }, { -2771, 10, -3 }, { 45462, 10, -4 }, { 15406, 10, -4 }, { 20858, 10, -4 }, { -55273, 10, -4 }, { -41305, 10, -4 }, { -54905, 10, -4 }, { -56401, 10, -4 }, { -40822, 10, -4 }, { 60808, 10, -4 }, { 57985, 10, -4 }, { 55972, 10, -4 } }, z { { 468, 10, -4 }, { -18985, 10, -4 }, { 16877, 10, -4 }, { 7702, 10, -4 }, { 5, 10, -2 }, { -5743, 10, -4 }, { -1892, 10, -4 }, { -5763, 10, -4 }, { 7066, 10, -4 }, { -12497, 10, -4 }, { -12696, 10, -4 }, { -3741, 10, -4 }, { -6353, 10, -4 }, { -4171, 10, -4 }, { -788, 10, -4 }, { 13833, 10, -4 }, { 427, 10, -4 }, { 7499, 10, -4 }, { 17349, 10, -4 }, { 5975, 10, -4 }, { 217, 10, -4 }, { -19661, 10, -4 }, { 5309, 10, -4 }, { 1297, 10, -4 }, { -1136, 10, -4 }, { -4812, 10, -4 }, { 3025, 10, -4 }, { 4119, 10, -4 }, { 494, 10, -3 }, { 1427, 10, -4 }, { -8203, 10, -4 }, { 8411, 10, -4 }, { 16178, 10, -4 }, { 9302, 10, -4 }, { -19809, 10, -4 }, { -16679, 10, -4 }, { -12635, 10, -4 }, { -23176, 10, -4 }, { 1821, 10, -4 }, { 2089, 10, -3 }, { 26436, 10, -4 }, { 14931, 10, -4 }, { -4081, 10, -4 }, { 7426, 10, -4 }, { 476, 10, -4 }, { 15441, 10, -4 }, { -21766, 10, -4 }, { -28134, 10, -4 }, { 78, 10, -3 }, { 7343, 10, -4 }, { 426, 10, -4 }, { -10482, 10, -4 }, { -13284, 10, -4 }, { -8471, 10, -4 }, { 3577, 10, -4 }, { 5687, 10, -4 }, { -27527, 10, -4 }, { 4925, 10, -4 }, { 10254, 10, -4 }, { -17008, 10, -4 }, { -3308, 10, -4 }, { -11566, 10, -4 }, { 1066, 10, -3 }, { -1205, 10, -4 }, { 16608, 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 "03966E2E00000001" }, { 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 { 842004, 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 { 56006, 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 18053663856437424439", "10074138 170 18266718239223752954", "10411042 1 17980773945261896303", "1100329 8 18335419062563188960", "12293681 160 16892893062932680076", "12293681 4 18412818110655631807", "12788726 201 18192160492909200838", "13140716 1 18339078305990414664", "13540713 4 17988368075129448590", "13540713 5 18187374263665507052", "14068700 675 18263634242257660274", "14178342 30 18408318866093599742", "14790565 3 18194136121994376133", "14866123 147 18336260163189251386", "15042514 8 18410009940113433026", "15420108 30 18047746001842605539", "15629462 23 18271225180721288951", "15927050 60 18194399987731799642", "16728300 4 16521868967482966138", "16992752 21 18265901435813948070", "18365409 1 18339636742750924997", "19301679 30 18411702123138409430", "20642791 13 18408879642698747282", "21033648 29 17979334393037905480", "21304303 172 18410569621597190418", "2132832 1 18188768482710863030", "21344244 78 18122046870237260618", "25147074 1 18113626715960421244", "5028188 123 18409735050809275494", "5104073 3 18265874944756340834", "58807428 26 17977102366540929112", "6058803 2 18187661231742268308", "79837 15 18338804390662489123", "9658208 31 18197507212186834262", "9896288 288 18411973651186887418" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 62012, 10, -2 }, { 1188, 10, -2 }, { 743, 10, -2 }, { 133, 10, -2 }, { 1514, 10, -2 }, { 109, 10, -2 }, { -2, 10, -1 }, { -741, 10, -2 }, { 438, 10, -2 }, { -1709, 10, -2 }, { 126, 10, -2 }, { 131, 10, -2 }, { -9, 10, -2 }, { -262, 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 { 1331279, 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 { 3448, 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, 37, 16, 28, 29, 7, 33, 24, 18, 11, 8, 19, 35, 27, 34, 26, 15, 23, 32, 30, 21, 36, 17, 10, 20, 9, 13, 25, 5, 4, 12, 2, 14, 31, 6, 22, 3 } } } } }, 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 { "38", "1 -0.57", "10 0.22", "11 0.3", "12 -0.16", "13 0.48", "14 -0.33", "16 -0.19", "17 0.57", "18 0.16", "19 -0.2", "2 -0.68", "20 -0.2", "21 -0.15", "22 0.28", "23 0.57", "24 -0.15", "25 0.26", "26 0.06", "27 -0.15", "28 -0.15", "29 0.08", "3 -0.57", "32 0.28", "4 -0.36", "40 0.1", "41 0.1", "42 0.1", "43 0.1", "44 0.1", "49 0.15", "5 -0.51", "55 0.15", "56 0.15", "57 0.4", "6 -0.66", "7 0.05", "8 0.16", "9 0.22" } }, { 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 { 98, 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 { "11", "1 1 acceptor", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 31 hydrophobe", "1 4 acceptor", "1 7 cation", "4 5 8 9 10 rings", "5 7 12 14 15 21 rings", "6 15 21 24 27 28 29 rings", "6 6 8 11 12 13 14 rings" } } }, count { heavy-atom 32, 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 1 } } }