PC-Compounds ::= { { id { id cid 71117837 }, 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 }, element { o, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 8, 8, 8, 9, 9, 10, 10, 11, 12, 12, 12, 13, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20 }, aid2 { 7, 4, 6, 9, 5, 7, 8, 5, 21, 22, 23, 24, 7, 10, 12, 25, 26, 11, 27, 11, 28, 13, 29, 30, 31, 14, 15, 16, 17, 18, 32, 19, 33, 20, 34, 20, 35, 36 }, order { double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, triple, 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 }, conformers { { x { { -35946, 10, -4 }, { -19815, 10, -4 }, { -45444, 10, -4 }, { -3104, 10, -3 }, { -43374, 10, -4 }, { -21585, 10, -4 }, { -34626, 10, -4 }, { -59128, 10, -4 }, { -6593, 10, -4 }, { -895, 10, -3 }, { 466, 10, -4 }, { -63797, 10, -4 }, { 14645, 10, -4 }, { 26614, 10, -4 }, { 40865, 10, -4 }, { 48819, 10, -4 }, { 46807, 10, -4 }, { 62717, 10, -4 }, { 60704, 10, -4 }, { 68659, 10, -4 }, { -28422, 10, -4 }, { -32622, 10, -4 }, { -42307, 10, -4 }, { -52207, 10, -4 }, { -65632, 10, -4 }, { -5966, 10, -3 }, { -3303, 10, -4 }, { -6792, 10, -4 }, { -57335, 10, -4 }, { -63737, 10, -4 }, { -74004, 10, -4 }, { 44336, 10, -4 }, { 40743, 10, -4 }, { 68912, 10, -4 }, { 65333, 10, -4 }, { 7948, 10, -3 } }, y { { 19457, 10, -4 }, { -11266, 10, -4 }, { -249, 10, -4 }, { -20352, 10, -4 }, { -12811, 10, -4 }, { 2022, 10, -4 }, { 8057, 10, -4 }, { 4539, 10, -4 }, { -14273, 10, -4 }, { 7584, 10, -4 }, { -2664, 10, -4 }, { 11226, 10, -4 }, { -1502, 10, -4 }, { -519, 10, -4 }, { 651, 10, -4 }, { -8945, 10, -4 }, { 11386, 10, -4 }, { -7803, 10, -4 }, { 12529, 10, -4 }, { 2934, 10, -4 }, { -28434, 10, -4 }, { -2452, 10, -3 }, { -10161, 10, -4 }, { -19196, 10, -4 }, { -3869, 10, -4 }, { 1177, 10, -3 }, { -24306, 10, -4 }, { 17937, 10, -4 }, { 19661, 10, -4 }, { 4218, 10, -4 }, { 14991, 10, -4 }, { -17372, 10, -4 }, { 18946, 10, -4 }, { -15273, 10, -4 }, { 20888, 10, -4 }, { 3823, 10, -4 } }, z { { 9073, 10, -4 }, { -322, 10, -4 }, { 1148, 10, -4 }, { -1383, 10, -4 }, { -6186, 10, -4 }, { 2683, 10, -4 }, { 4651, 10, -4 }, { 2343, 10, -4 }, { -1641, 10, -4 }, { 3476, 10, -4 }, { 677, 10, -4 }, { -1042, 10, -3 }, { 313, 10, -4 }, { 2, 10, -4 }, { -368, 10, -4 }, { 5895, 10, -4 }, { -6999, 10, -4 }, { 5528, 10, -4 }, { -7368, 10, -4 }, { -1103, 10, -4 }, { -8281, 10, -4 }, { 8627, 10, -4 }, { -16776, 10, -4 }, { -5112, 10, -4 }, { 4975, 10, -4 }, { 10558, 10, -4 }, { -4017, 10, -4 }, { 5765, 10, -4 }, { -13064, 10, -4 }, { -18831, 10, -4 }, { -9227, 10, -4 }, { 11103, 10, -4 }, { -1193, 10, -3 }, { 10404, 10, -4 }, { -12531, 10, -4 }, { -139, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "043D2C0D00000001" }, { 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 { 256412, 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 { 25473, 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 { "10411042 1 17982167031633995447", "10595046 47 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15068624898644936881", "23402539 116 18343015614237934103", "23536379 177 18260266352268102146", "23559900 14 18059004102920261673", "29717793 49 18413393138251891286", "300161 21 18407757054131808450", "3004659 81 18410577267561682034", "335352 9 18343299280539580573", "34797466 226 17346608512483728236", "3545911 37 18343303660514555386", "4073 2 17749958872892208794", "4214541 1 18412546517997313312", "4463277 17 18187364337341866836", "5104073 3 18335421305290362352", "542803 24 18334295383819109002", "559249 180 18410007749643565591", "59755656 520 17167860881080412675", "6327066 14 18119526527942150109", "67856867 119 18265616661875300428" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 39576, 10, -2 }, { 1852, 10, -2 }, { 158, 10, -2 }, { 82, 10, -2 }, { 1174, 10, -2 }, { 18, 10, -2 }, { 4, 10, -2 }, { -418, 10, -2 }, { 187, 10, -2 }, { -115, 10, -2 }, { 7, 10, -2 }, { -19, 10, -2 }, { -15, 10, -2 }, { -101, 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 { 854338, 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 { 2176, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 2 } } } } }, 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 { "26", "1 -0.57", "10 -0.15", "11 0.02", "13 -0.02", "14 -0.07", "15 0.07", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 0.05", "20 -0.15", "27 0.15", "28 0.15", "3 -0.66", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "4 0.26", "5 0.3", "6 -0.24", "7 0.71", "8 0.3", "9 -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 { 16, 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 { "5", "1 1 acceptor", "1 2 cation", "5 2 6 9 10 11 rings", "6 15 16 17 18 19 20 rings", "6 2 3 4 5 6 7 rings" } } }, count { heavy-atom 20, 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 1 } } }