PC-Compounds ::= { { id { id cid 9980241 }, 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 }, element { f, o, o, o, o, o, o, 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, 2, 3, 3, 4, 5, 5, 6, 7, 8, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 14, 15, 15, 15, 16, 16, 16, 17, 17, 17, 18, 19, 19, 19, 20, 20, 20, 21, 22, 22, 22, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 30, 31, 31, 31 }, aid2 { 11, 13, 50, 14, 51, 23, 28, 30, 29, 30, 9, 12, 13, 19, 10, 16, 32, 11, 17, 33, 14, 15, 14, 34, 35, 18, 23, 36, 21, 22, 24, 18, 37, 38, 20, 39, 40, 25, 41, 42, 43, 21, 44, 45, 26, 46, 47, 48, 28, 27, 49, 52, 53, 29, 54, 29, 55, 56, 57, 31, 58, 59, 60 }, order { single, single, single, single, single, double, single, single, double, 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, double, 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 } }, stereo { tetrahedral { center 8, above 9, top 13, bottom 12, below 19, parity counterclockwise, type tetrahedral }, tetrahedral { center 9, above 8, top 16, bottom 10, below 32, parity counterclockwise, type tetrahedral }, tetrahedral { center 10, above 9, top 11, bottom 17, below 33, parity clockwise, type tetrahedral }, tetrahedral { center 11, above 1, top 10, bottom 14, below 15, parity clockwise, type tetrahedral }, tetrahedral { center 13, above 2, top 8, bottom 18, below 23, parity clockwise, type tetrahedral }, tetrahedral { center 14, above 3, top 12, bottom 11, below 36, parity counterclockwise, type tetrahedral }, tetrahedral { center 15, above 11, top 21, bottom 22, below 24, parity clockwise, 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 }, conformers { { x { { -19093, 10, -4 }, { 23136, 10, -4 }, { -5916, 10, -4 }, { 44666, 10, -4 }, { 53927, 10, -4 }, { -66663, 10, -4 }, { 50841, 10, -4 }, { 11335, 10, -4 }, { 96, 10, -4 }, { -13542, 10, -4 }, { -17922, 10, -4 }, { 714, 10, -3 }, { 23432, 10, -4 }, { -6759, 10, -4 }, { -32324, 10, -4 }, { 6232, 10, -4 }, { -24008, 10, -4 }, { 20721, 10, -4 }, { 13933, 10, -4 }, { -37957, 10, -4 }, { -41833, 10, -4 }, { -33191, 10, -4 }, { 36832, 10, -4 }, { -36756, 10, -4 }, { 29557, 10, -4 }, { -528, 10, -2 }, { -47653, 10, -4 }, { 40032, 10, -4 }, { -56538, 10, -4 }, { 5809, 10, -3 }, { 72985, 10, -4 }, { -1319, 10, -4 }, { -12705, 10, -4 }, { 6844, 10, -4 }, { 14491, 10, -4 }, { -9193, 10, -4 }, { 1522, 10, -4 }, { 5434, 10, -4 }, { -2119, 10, -3 }, { -24256, 10, -4 }, { 20667, 10, -4 }, { 4832, 10, -4 }, { 18535, 10, -4 }, { -38269, 10, -4 }, { -45043, 10, -4 }, { -29, 10, -1 }, { -43642, 10, -4 }, { -28065, 10, -4 }, { -30722, 10, -4 }, { 29728, 10, -4 }, { -10026, 10, -4 }, { 3977, 10, -3 }, { 26548, 10, -4 }, { -59255, 10, -4 }, { -50277, 10, -4 }, { 36614, 10, -4 }, { 34989, 10, -4 }, { 75966, 10, -4 }, { 77789, 10, -4 }, { 76146, 10, -4 } }, y { { 3001, 10, -4 }, { -7482, 10, -4 }, { 15839, 10, -4 }, { -15295, 10, -4 }, { 969, 10, -3 }, { 13328, 10, -4 }, { 32583, 10, -4 }, { -5251, 10, -4 }, { -14819, 10, -4 }, { -11923, 10, -4 }, { 2703, 10, -4 }, { 9033, 10, -4 }, { -11321, 10, -4 }, { 13111, 10, -4 }, { 6079, 10, -4 }, { -28723, 10, -4 }, { -22168, 10, -4 }, { -26257, 10, -4 }, { -599, 10, -3 }, { -19042, 10, -4 }, { -4894, 10, -4 }, { 6554, 10, -4 }, { -7102, 10, -4 }, { 19793, 10, -4 }, { -36109, 10, -4 }, { -251, 10, -3 }, { 22228, 10, -4 }, { 7673, 10, -4 }, { 11199, 10, -4 }, { 22734, 10, -4 }, { 23337, 10, -4 }, { -13436, 10, -4 }, { -12969, 10, -4 }, { 9915, 10, -4 }, { 16301, 10, -4 }, { 22549, 10, -4 }, { -36026, 10, -4 }, { -32214, 10, -4 }, { -32229, 10, -4 }, { -22432, 10, -4 }, { 2003, 10, -4 }, { -5027, 10, -4 }, { -15456, 10, -4 }, { -20423, 10, -4 }, { -26284, 10, -4 }, { 15757, 10, -4 }, { 6234, 10, -4 }, { -1848, 10, -4 }, { 28365, 10, -4 }, { -12775, 10, -4 }, { 24511, 10, -4 }, { -34264, 10, -4 }, { -46485, 10, -4 }, { -10538, 10, -4 }, { 32297, 10, -4 }, { 12467, 10, -4 }, { 12098, 10, -4 }, { 18195, 10, -4 }, { 18793, 10, -4 }, { 33786, 10, -4 } }, z { { -12554, 10, -4 }, { -18416, 10, -4 }, { 18322, 10, -4 }, { 5442, 10, -4 }, { -1631, 10, -4 }, { -16113, 10, -4 }, { -2058, 10, -4 }, { 3056, 10, -4 }, { -1664, 10, -4 }, { 4809, 10, -4 }, { 1258, 10, -4 }, { -992, 10, -4 }, { -4722, 10, -4 }, { 4425, 10, -4 }, { 6804, 10, -4 }, { 73, 10, -4 }, { 5, 10, -3 }, { -3671, 10, -4 }, { 18385, 10, -4 }, { 5337, 10, -4 }, { 1871, 10, -4 }, { 22231, 10, -4 }, { 665, 10, -4 }, { 1906, 10, -4 }, { -5709, 10, -4 }, { -5492, 10, -4 }, { -544, 10, -3 }, { -142, 10, -4 }, { -9527, 10, -4 }, { -2481, 10, -4 }, { -4021, 10, -4 }, { -12518, 10, -4 }, { 1567, 10, -3 }, { -11921, 10, -4 }, { 2607, 10, -4 }, { -612, 10, -4 }, { -6582, 10, -4 }, { 10421, 10, -4 }, { 337, 10, -3 }, { -10926, 10, -4 }, { 21641, 10, -4 }, { 24333, 10, -4 }, { 21412, 10, -4 }, { 16206, 10, -4 }, { 1135, 10, -4 }, { 26422, 10, -4 }, { 25593, 10, -4 }, { 27005, 10, -4 }, { 4813, 10, -4 }, { -23225, 10, -4 }, { 19881, 10, -4 }, { -8813, 10, -4 }, { -466, 10, -3 }, { -8899, 10, -4 }, { -847, 10, -3 }, { 9076, 10, -4 }, { -8781, 10, -4 }, { -13192, 10, -4 }, { 4679, 10, -4 }, { -4694, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "0098495100000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 976067, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 55925, 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 { "10 15 18113339738381810321", "10366900 7 17489585666879273531", "10675989 125 17974564689889290889", "10835480 77 18335698330370165629", "10906281 52 17845947225854952665", "11135609 187 18412538838237501281", "11578080 2 17604409817825347260", "11961588 58 18261103067932319865", "12236239 1 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"RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 9, 7, 5, 4, 11, 8, 10, 3, 2, 6 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "31", "1 -0.34", "11 0.34", "13 0.48", "14 0.28", "15 0.28", "16 0.14", "18 -0.28", "2 -0.68", "20 0.14", "21 -0.28", "23 0.45", "24 -0.29", "25 -0.3", "26 -0.14", "27 -0.14", "28 0.34", "29 0.54", "3 -0.68", "30 0.66", "31 0.06", "4 -0.57", "49 0.15", "5 -0.43", "50 0.4", "51 0.4", "52 0.15", "53 0.15", "54 0.15", "55 0.15", "6 -0.57", "7 -0.57" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.9.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 52, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value slist { "11", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 6 acceptor", "1 7 acceptor", "5 8 9 13 16 18 rings", "6 10 11 15 17 20 21 rings", "6 15 21 24 26 27 29 rings", "6 8 9 10 11 12 14 rings" } } }, count { heavy-atom 31, atom-chiral 7, atom-chiral-def 7, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 6 } } }