PC-Compounds ::= { { id { id cid 5280453 }, 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, 66, 67, 68, 69, 70, 71, 72, 73, 74 }, element { 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, 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, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 23, 24, 24, 24, 25, 25, 25, 26, 26, 27, 27, 28, 28, 29, 29, 30, 30 }, aid2 { 21, 70, 27, 73, 28, 74, 5, 6, 9, 12, 7, 10, 31, 8, 11, 32, 8, 33, 34, 35, 36, 13, 37, 38, 15, 16, 39, 14, 17, 40, 41, 42, 14, 43, 44, 45, 46, 18, 47, 48, 49, 50, 51, 20, 52, 19, 53, 54, 21, 55, 56, 22, 57, 24, 25, 23, 26, 27, 58, 59, 60, 61, 62, 63, 64, 65, 28, 30, 29, 66, 29, 67, 68, 69, 71, 72 }, order { 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, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 4, above 5, top 9, bottom 6, below 12, parity counterclockwise, type tetrahedral }, tetrahedral { center 5, above 4, top 10, bottom 7, below 31, parity counterclockwise, type tetrahedral }, tetrahedral { center 6, above 4, top 8, bottom 11, below 32, parity clockwise, type tetrahedral }, tetrahedral { center 10, above 5, top 15, bottom 16, below 39, parity clockwise, type tetrahedral }, tetrahedral { center 27, above 2, top 29, bottom 23, below 66, parity counterclockwise, type tetrahedral }, tetrahedral { center 28, above 3, top 29, bottom 26, below 67, parity counterclockwise, type tetrahedral }, planar { left 11, ltop 6, lbottom 14, right 17, rtop 52, rbottom 20, parity opposite, type planar }, planar { left 20, ltop 17, lbottom 57, right 22, rtop 23, rbottom 26, 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, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74 }, conformers { { x { { 85802, 10, -4 }, { -83492, 10, -4 }, { -52374, 10, -4 }, { 9694, 10, -4 }, { 2321, 10, -3 }, { 2252, 10, -4 }, { 19175, 10, -4 }, { 4896, 10, -4 }, { 10621, 10, -4 }, { 32498, 10, -4 }, { -11626, 10, -4 }, { 2825, 10, -4 }, { -3273, 10, -4 }, { -11671, 10, -4 }, { 45436, 10, -4 }, { 35515, 10, -4 }, { -22919, 10, -4 }, { 53896, 10, -4 }, { 66192, 10, -4 }, { -36025, 10, -4 }, { 75105, 10, -4 }, { -47341, 10, -4 }, { -60915, 10, -4 }, { 67647, 10, -4 }, { 81362, 10, -4 }, { -47496, 10, -4 }, { -70558, 10, -4 }, { -57364, 10, -4 }, { -7125, 10, -3 }, { -39821, 10, -4 }, { 28392, 10, -4 }, { 7488, 10, -4 }, { 26089, 10, -4 }, { 19243, 10, -4 }, { 4116, 10, -4 }, { -2093, 10, -4 }, { 15186, 10, -4 }, { 16758, 10, -4 }, { 27543, 10, -4 }, { -7714, 10, -4 }, { 7593, 10, -4 }, { 3077, 10, -4 }, { -8766, 10, -4 }, { -204, 10, -3 }, { -7318, 10, -4 }, { -21443, 10, -4 }, { 51594, 10, -4 }, { 42867, 10, -4 }, { 27473, 10, -4 }, { 44342, 10, -4 }, { 37716, 10, -4 }, { -21843, 10, -4 }, { 47917, 10, -4 }, { 57017, 10, -4 }, { 72323, 10, -4 }, { 62957, 10, -4 }, { -37206, 10, -4 }, { -65116, 10, -4 }, { -60251, 10, -4 }, { 59746, 10, -4 }, { 74509, 10, -4 }, { 63168, 10, -4 }, { 88558, 10, -4 }, { 73844, 10, -4 }, { 86961, 10, -4 }, { -67373, 10, -4 }, { -58343, 10, -4 }, { -77798, 10, -4 }, { -75967, 10, -4 }, { 91593, 10, -4 }, { -40311, 10, -4 }, { -33243, 10, -4 }, { -89484, 10, -4 }, { -43729, 10, -4 } }, y { { 19693, 10, -4 }, { -6615, 10, -4 }, { 1059, 10, -3 }, { -1135, 10, -3 }, { -3907, 10, -4 }, { -1553, 10, -4 }, { 10959, 10, -4 }, { 12113, 10, -4 }, { -25069, 10, -4 }, { -855, 10, -3 }, { -6449, 10, -4 }, { -1299, 10, -3 }, { -30399, 10, -4 }, { -20233, 10, -4 }, { -18, 10, -3 }, { -23498, 10, -4 }, { 386, 10, -4 }, { 171, 10, -4 }, { 9139, 10, -4 }, { -4674, 10, -4 }, { 10829, 10, -4 }, { 2167, 10, -4 }, { -3615, 10, -4 }, { 17446, 10, -4 }, { -2367, 10, -4 }, { 15468, 10, -4 }, { -2452, 10, -4 }, { 17403, 10, -4 }, { 1199, 10, -3 }, { 25548, 10, -4 }, { -5032, 10, -4 }, { -1347, 10, -4 }, { 17348, 10, -4 }, { 14379, 10, -4 }, { 20224, 10, -4 }, { 14331, 10, -4 }, { -32754, 10, -4 }, { -24271, 10, -4 }, { -7183, 10, -4 }, { -1579, 10, -3 }, { -20795, 10, -4 }, { -3772, 10, -4 }, { -33407, 10, -4 }, { -39491, 10, -4 }, { -19266, 10, -4 }, { -24792, 10, -4 }, { -4046, 10, -4 }, { 10102, 10, -4 }, { -29681, 10, -4 }, { -26113, 10, -4 }, { -2639, 10, -3 }, { 9865, 10, -4 }, { 4036, 10, -4 }, { -9993, 10, -4 }, { 5241, 10, -4 }, { 19091, 10, -4 }, { -14419, 10, -4 }, { 161, 10, -3 }, { -14147, 10, -4 }, { 11043, 10, -4 }, { 1987, 10, -3 }, { 26935, 10, -4 }, { -7, 10, -2 }, { -9472, 10, -4 }, { -703, 10, -3 }, { -9173, 10, -4 }, { 27984, 10, -4 }, { 12325, 10, -4 }, { 18349, 10, -4 }, { 2074, 10, -3 }, { 3535, 10, -3 }, { 24634, 10, -4 }, { -5803, 10, -4 }, { 14461, 10, -4 } }, z { { 3112, 10, -4 }, { 3249, 10, -4 }, { -21172, 10, -4 }, { -3477, 10, -4 }, { -4735, 10, -4 }, { 5931, 10, -4 }, { -6069, 10, -4 }, { -419, 10, -4 }, { 3505, 10, -4 }, { -15861, 10, -4 }, { 9066, 10, -4 }, { -17279, 10, -4 }, { 745, 10, -3 }, { 15355, 10, -4 }, { -16752, 10, -4 }, { -14529, 10, -4 }, { 6755, 10, -4 }, { -3959, 10, -4 }, { -5799, 10, -4 }, { 9998, 10, -4 }, { 6676, 10, -4 }, { 7685, 10, -4 }, { 10813, 10, -4 }, { 18269, 10, -4 }, { 11241, 10, -4 }, { 1631, 10, -4 }, { -1015, 10, -4 }, { -9652, 10, -4 }, { -6101, 10, -4 }, { 6085, 10, -4 }, { 4892, 10, -4 }, { 1564, 10, -3 }, { -464, 10, -4 }, { -16481, 10, -4 }, { 6897, 10, -4 }, { -8559, 10, -4 }, { -273, 10, -3 }, { 1257, 10, -3 }, { -25565, 10, -4 }, { -16336, 10, -4 }, { -23281, 10, -4 }, { -2318, 10, -3 }, { -1555, 10, -4 }, { 13458, 10, -4 }, { 25397, 10, -4 }, { 1686, 10, -3 }, { -24979, 10, -4 }, { -19593, 10, -4 }, { -18553, 10, -4 }, { -20492, 10, -4 }, { -4206, 10, -4 }, { 1689, 10, -4 }, { 4328, 10, -4 }, { -1352, 10, -4 }, { -14039, 10, -4 }, { -915, 10, -3 }, { 14537, 10, -4 }, { 1952, 10, -3 }, { 13832, 10, -4 }, { 22304, 10, -4 }, { 2647, 10, -3 }, { 15104, 10, -4 }, { 19341, 10, -4 }, { 14806, 10, -4 }, { 3055, 10, -4 }, { -9076, 10, -4 }, { -12353, 10, -4 }, { -14899, 10, -4 }, { 1507, 10, -4 }, { 10854, 10, -4 }, { 144, 10, -3 }, { 14667, 10, -4 }, { -4366, 10, -4 }, { -23384, 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 "005092C500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 907041, 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 { 6096, 10, -2 } }, { 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 18410294735685393528", "11136131 41 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"54039377 194 12895351119005073749", "5470011 282 12391515296081611816", "6004065 56 18272653480041623992", "6371009 1 18187653500321191333", "6394761 36 12829488147017083489", "999808 66 10809338945415484488" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 59978, 10, -2 }, { 2363, 10, -2 }, { 249, 10, -2 }, { 161, 10, -2 }, { 933, 10, -2 }, { 75, 10, -2 }, { 33, 10, -2 }, { -1366, 10, -2 }, { -278, 10, -2 }, { 59, 10, -2 }, { -32, 10, -2 }, { 77, 10, -2 }, { 18, 10, -2 }, { 236, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1233906, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3457, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 15, 13, 6, 10, 8, 11, 7, 5, 4, 3, 12, 9, 14, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "22", "1 -0.68", "11 -0.28", "14 0.14", "17 -0.15", "2 -0.68", "20 -0.15", "21 0.28", "22 -0.14", "23 0.14", "26 -0.14", "27 0.28", "28 0.42", "3 -0.68", "30 -0.3", "52 0.15", "57 0.15", "6 0.14", "70 0.4", "71 0.15", "72 0.15", "73 0.4", "74 0.4" } }, { 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 { 8, 10, 0 } }, { 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 { "12", "1 1 acceptor", "1 1 donor", "1 16 hydrophobe", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 3 donor", "3 21 24 25 hydrophobe", "4 10 15 18 19 hydrophobe", "5 4 5 6 7 8 rings", "6 22 23 26 27 28 29 rings", "6 4 6 9 11 13 14 rings" } } }, count { heavy-atom 30, atom-chiral 6, atom-chiral-def 6, atom-chiral-undef 0, bond-chiral 2, bond-chiral-def 2, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }