PC-Compounds ::= { { id { id cid 45359963 }, 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 { o, o, o, o, o, 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, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 6, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 14, 15, 15, 16, 16, 17, 17, 17, 18, 18, 18, 19, 20, 20, 20, 21, 21, 21, 22, 22, 22 }, aid2 { 9, 49, 12, 50, 15, 56, 23, 57, 23, 7, 8, 24, 25, 9, 26, 27, 10, 28, 29, 12, 30, 11, 31, 32, 13, 33, 34, 16, 35, 17, 36, 37, 15, 18, 38, 39, 19, 40, 19, 41, 21, 42, 43, 20, 44, 45, 46, 22, 47, 48, 51, 52, 53, 23, 54, 55 }, order { 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, 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 } }, stereo { tetrahedral { center 9, above 1, top 7, bottom 12, below 30, parity any, type tetrahedral }, tetrahedral { center 12, above 2, top 9, bottom 16, below 35, parity any, type tetrahedral }, tetrahedral { center 15, above 3, top 14, bottom 19, below 40, parity any, type tetrahedral }, planar { left 16, ltop 12, lbottom 41, right 19, rtop 15, rbottom 46, parity same, type planar } }, 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 { { 28032, 10, -4 }, { 4412, 10, -3 }, { 14505, 10, -4 }, { -19564, 10, -4 }, { -26354, 10, -4 }, { 15188, 10, -4 }, { 22027, 10, -4 }, { 972, 10, -4 }, { 226, 10, -2 }, { -581, 10, -3 }, { -20219, 10, -4 }, { 30818, 10, -4 }, { -21863, 10, -4 }, { -1599, 10, -4 }, { 12016, 10, -4 }, { 31784, 10, -4 }, { -36198, 10, -4 }, { -5134, 10, -4 }, { 23386, 10, -4 }, { -18593, 10, -4 }, { -45472, 10, -4 }, { -2182, 10, -3 }, { -22823, 10, -4 }, { 14812, 10, -4 }, { 21248, 10, -4 }, { 32142, 10, -4 }, { 16704, 10, -4 }, { 1302, 10, -4 }, { -5131, 10, -4 }, { 12485, 10, -4 }, { 51, 10, -4 }, { -5899, 10, -4 }, { -24585, 10, -4 }, { -25982, 10, -4 }, { 26871, 10, -4 }, { -17904, 10, -4 }, { -15758, 10, -4 }, { -1643, 10, -4 }, { -9411, 10, -4 }, { 11116, 10, -4 }, { 39583, 10, -4 }, { -4027, 10, -3 }, { -36002, 10, -4 }, { 2647, 10, -4 }, { -5302, 10, -4 }, { 24812, 10, -4 }, { -18643, 10, -4 }, { -26563, 10, -4 }, { 22129, 10, -4 }, { 48976, 10, -4 }, { -46604, 10, -4 }, { -55428, 10, -4 }, { -418, 10, -2 }, { -31361, 10, -4 }, { -13988, 10, -4 }, { 7156, 10, -4 }, { -20315, 10, -4 } }, y { { -11889, 10, -4 }, { 5573, 10, -4 }, { 2026, 10, -4 }, { -28137, 10, -4 }, { -10122, 10, -4 }, { 23554, 10, -4 }, { 11054, 10, -4 }, { 20902, 10, -4 }, { -668, 10, -4 }, { 33267, 10, -4 }, { 30649, 10, -4 }, { 1868, 10, -4 }, { 20514, 10, -4 }, { -10305, 10, -4 }, { -3182, 10, -4 }, { -10081, 10, -4 }, { 18307, 10, -4 }, { -16727, 10, -4 }, { -12304, 10, -4 }, { -24089, 10, -4 }, { 12773, 10, -4 }, { -31159, 10, -4 }, { -21823, 10, -4 }, { 31145, 10, -4 }, { 27825, 10, -4 }, { 1361, 10, -3 }, { 7831, 10, -4 }, { 13265, 10, -4 }, { 16925, 10, -4 }, { -3693, 10, -4 }, { 36952, 10, -4 }, { 41264, 10, -4 }, { 40196, 10, -4 }, { 27358, 10, -4 }, { 10585, 10, -4 }, { 10834, 10, -4 }, { 23745, 10, -4 }, { -17975, 10, -4 }, { -3169, 10, -4 }, { 5447, 10, -4 }, { -1739, 10, -3 }, { 27765, 10, -4 }, { 11335, 10, -4 }, { -23888, 10, -4 }, { -8945, 10, -4 }, { -21227, 10, -4 }, { -31558, 10, -4 }, { -16915, 10, -4 }, { -13819, 10, -4 }, { 7728, 10, -4 }, { 19701, 10, -4 }, { 11063, 10, -4 }, { 3218, 10, -4 }, { -36468, 10, -4 }, { -3856, 10, -3 }, { 7988, 10, -4 }, { -22167, 10, -4 } }, z { { 1987, 10, -3 }, { 3725, 10, -4 }, { -35996, 10, -4 }, { 27151, 10, -4 }, { 15135, 10, -4 }, { 17149, 10, -4 }, { 22714, 10, -4 }, { 12062, 10, -4 }, { 12824, 10, -4 }, { 613, 10, -3 }, { 1618, 10, -4 }, { 34, 10, -4 }, { -9762, 10, -4 }, { -23021, 10, -4 }, { -22924, 10, -4 }, { -9042, 10, -4 }, { -14647, 10, -4 }, { -9597, 10, -4 }, { -19269, 10, -4 }, { -9475, 10, -4 }, { -3946, 10, -4 }, { 3701, 10, -4 }, { 15566, 10, -4 }, { 25058, 10, -4 }, { 9078, 10, -4 }, { 26104, 10, -4 }, { 31762, 10, -4 }, { 4275, 10, -4 }, { 2026, 10, -3 }, { 10068, 10, -4 }, { -2375, 10, -4 }, { 13635, 10, -4 }, { -1569, 10, -4 }, { 10342, 10, -4 }, { -5226, 10, -4 }, { -6561, 10, -4 }, { -18283, 10, -4 }, { -30883, 10, -4 }, { -25926, 10, -4 }, { -16316, 10, -4 }, { -7051, 10, -4 }, { -18407, 10, -4 }, { -23107, 10, -4 }, { -6711, 10, -4 }, { -1925, 10, -4 }, { -25316, 10, -4 }, { -17508, 10, -4 }, { -11795, 10, -4 }, { 27353, 10, -4 }, { -4424, 10, -4 }, { 4437, 10, -4 }, { -8172, 10, -4 }, { -141, 10, -4 }, { 2843, 10, -4 }, { 5726, 10, -4 }, { -38236, 10, -4 }, { 34898, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.04.19" }, value sval "02B4235B00000001" }, { 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 { 180009, 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 { 55886, 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 { "11244481 83 17255436092752631890", "12467345 10 15575013770842179137", "13402501 40 18131066009184430253", "13615921 28 15886213017311052913", "14251757 17 17989197110937907855", "14251764 3 18342173315865161543", "144659 39 18188508946211244485", "15324115 91 17180833752552262009", "20397935 3 18188495790789168317", "20567600 347 17979345370646570885", "238 59 17346026775657285588", "35225 105 18116132420791332271", "4409770 3 17984727548715777590" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 44398, 10, -2 }, { 636, 10, -2 }, { 41, 10, -1 }, { 304, 10, -2 }, { 46, 10, -2 }, { 91, 10, -2 }, { 36, 10, -2 }, { 114, 10, -2 }, { 8, 10, -2 }, { 306, 10, -2 }, { -133, 10, -2 }, { -48, 10, -2 }, { -157, 10, -2 }, { 284, 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 { 833986, 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 { 2743, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.04.19" }, value fval { 16, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 58, 48, 80, 100, 40, 89, 103, 47, 26, 6, 95, 92, 98, 46, 52, 88, 2, 96, 14, 4, 12, 32, 101, 91, 29, 72, 27, 19, 13, 61, 63, 104, 42, 73, 66, 81, 93, 105, 25, 34, 107, 45, 85, 37, 33, 23, 84, 76, 78, 90, 28, 50, 30, 74, 97, 94, 8, 57, 69, 77, 86, 5, 35, 11, 62, 43, 87, 71, 49, 82, 83, 51, 64, 68, 41, 31, 60, 70, 38, 102, 59, 16, 53, 39, 99, 106, 79, 55, 7, 75, 3, 9, 18, 15, 65, 67, 56, 21, 36, 20, 22, 44, 24, 10, 54, 17 } } } } }, 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 { "18", "1 -0.68", "12 0.42", "15 0.42", "16 -0.29", "19 -0.29", "2 -0.68", "22 0.06", "23 0.66", "3 -0.68", "4 -0.65", "41 0.15", "46 0.15", "49 0.4", "5 -0.57", "50 0.4", "56 0.4", "57 0.5", "9 0.28" } }, { 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 { 15, 10, 0 } }, { 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 1 donor", "1 2 acceptor", "1 2 donor", "1 21 hydrophobe", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 5 acceptor", "3 4 5 23 anion", "4 14 18 20 22 hydrophobe" } } }, count { heavy-atom 23, atom-chiral 3, atom-chiral-def 0, atom-chiral-undef 3, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }