PC-Compounds ::= { { id { id cid 9549169 }, 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 }, element { o, 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, 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, 5, 6, 7, 8, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15, 16, 16, 16, 17, 17, 18, 18, 18, 19, 20, 20, 20, 21, 21, 21, 22, 22, 22, 23, 23, 23, 24, 24, 25, 25, 25, 26, 26, 27, 28, 28, 29, 29, 29 }, aid2 { 12, 23, 10, 52, 13, 27, 14, 53, 15, 54, 19, 27, 9, 10, 14, 18, 11, 13, 30, 12, 19, 16, 20, 21, 15, 22, 15, 31, 17, 32, 33, 17, 34, 35, 36, 37, 38, 39, 40, 24, 41, 42, 43, 44, 45, 46, 47, 48, 49, 24, 25, 26, 50, 51, 55, 56, 57, 28, 58, 29, 59, 60, 61, 62, 63 }, order { single, single, single, single, single, single, single, single, 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, 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 } }, stereo { tetrahedral { center 8, above 9, top 10, bottom 14, below 18, parity clockwise, type tetrahedral }, tetrahedral { center 9, above 8, top 13, bottom 11, below 30, parity counterclockwise, type tetrahedral }, tetrahedral { center 10, above 2, top 8, bottom 12, below 19, parity clockwise, type tetrahedral }, tetrahedral { center 12, above 1, top 10, bottom 15, below 22, parity clockwise, type tetrahedral }, tetrahedral { center 13, above 3, top 9, bottom 15, below 31, parity clockwise, type tetrahedral }, tetrahedral { center 14, above 4, top 17, bottom 8, below 32, parity counterclockwise, type tetrahedral }, tetrahedral { center 15, above 5, top 13, bottom 12, below 33, parity counterclockwise, type tetrahedral }, tetrahedral { center 23, above 1, top 24, bottom 25, below 26, 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, 61, 62, 63 }, conformers { { x { { -23934, 10, -4 }, { -1041, 10, -3 }, { 18206, 10, -4 }, { 259, 10, -4 }, { -3084, 10, -4 }, { -16515, 10, -4 }, { 16055, 10, -4 }, { 7356, 10, -4 }, { 16889, 10, -4 }, { -7748, 10, -4 }, { 32395, 10, -4 }, { -10752, 10, -4 }, { 13748, 10, -4 }, { 10146, 10, -4 }, { -1148, 10, -4 }, { 34743, 10, -4 }, { 23563, 10, -4 }, { 10766, 10, -4 }, { -18422, 10, -4 }, { 38726, 10, -4 }, { 40548, 10, -4 }, { -10567, 10, -4 }, { -35129, 10, -4 }, { -3177, 10, -3 }, { -44739, 10, -4 }, { -4217, 10, -3 }, { 16239, 10, -4 }, { -37538, 10, -4 }, { 14286, 10, -4 }, { 1398, 10, -3 }, { 19349, 10, -4 }, { 9759, 10, -4 }, { -3662, 10, -4 }, { 35755, 10, -4 }, { 44261, 10, -4 }, { 22624, 10, -4 }, { 26122, 10, -4 }, { 2507, 10, -4 }, { 19377, 10, -4 }, { 13355, 10, -4 }, { 33973, 10, -4 }, { 3782, 10, -3 }, { 49416, 10, -4 }, { 50831, 10, -4 }, { 41365, 10, -4 }, { 36309, 10, -4 }, { -14463, 10, -4 }, { -16956, 10, -4 }, { -797, 10, -4 }, { -39551, 10, -4 }, { -31637, 10, -4 }, { -10653, 10, -4 }, { 2294, 10, -4 }, { -12509, 10, -4 }, { -53935, 10, -4 }, { -40017, 10, -4 }, { -47481, 10, -4 }, { -51512, 10, -4 }, { -43177, 10, -4 }, { -28392, 10, -4 }, { 3867, 10, -4 }, { 20804, 10, -4 }, { 17076, 10, -4 } }, y { { 9383, 10, -4 }, { -13252, 10, -4 }, { 18655, 10, -4 }, { -34448, 10, -4 }, { 27926, 10, -4 }, { -25284, 10, -4 }, { 38768, 10, -4 }, { -11671, 10, -4 }, { -414, 10, -3 }, { -7779, 10, -4 }, { -7461, 10, -4 }, { 7513, 10, -4 }, { 11016, 10, -4 }, { -27382, 10, -4 }, { 13785, 10, -4 }, { -21805, 10, -4 }, { -31198, 10, -4 }, { -7836, 10, -4 }, { -14599, 10, -4 }, { -6538, 10, -4 }, { 2078, 10, -4 }, { 15498, 10, -4 }, { 2456, 10, -4 }, { -7633, 10, -4 }, { 13126, 10, -4 }, { -4462, 10, -4 }, { 32173, 10, -4 }, { -4831, 10, -4 }, { 37944, 10, -4 }, { -8459, 10, -4 }, { 14627, 10, -4 }, { -31729, 10, -4 }, { 9898, 10, -4 }, { -21833, 10, -4 }, { -25774, 10, -4 }, { -31657, 10, -4 }, { -41429, 10, -4 }, { -10094, 10, -4 }, { -13406, 10, -4 }, { 263, 10, -3 }, { -135, 10, -2 }, { 3538, 10, -4 }, { -8964, 10, -4 }, { -1566, 10, -4 }, { 12102, 10, -4 }, { 2912, 10, -4 }, { 25622, 10, -4 }, { 11183, 10, -4 }, { 16325, 10, -4 }, { -15356, 10, -4 }, { -2834, 10, -4 }, { -22931, 10, -4 }, { -4394, 10, -3 }, { 29446, 10, -4 }, { 8712, 10, -4 }, { 1896, 10, -3 }, { 20334, 10, -4 }, { -9594, 10, -4 }, { -10122, 10, -4 }, { -12, 10, -4 }, { 40913, 10, -4 }, { 46655, 10, -4 }, { 30754, 10, -4 } }, z { { -4959, 10, -4 }, { -11593, 10, -4 }, { 3972, 10, -4 }, { -38, 10, -2 }, { -10546, 10, -4 }, { 15971, 10, -4 }, { -7189, 10, -4 }, { 4921, 10, -4 }, { -5395, 10, -4 }, { 1526, 10, -4 }, { -4069, 10, -4 }, { 773, 10, -4 }, { -7151, 10, -4 }, { 3703, 10, -4 }, { -9702, 10, -4 }, { 1255, 10, -4 }, { -2632, 10, -4 }, { 19554, 10, -4 }, { 10146, 10, -4 }, { -18229, 10, -4 }, { 4898, 10, -4 }, { 13979, 10, -4 }, { 697, 10, -4 }, { 11765, 10, -4 }, { 6113, 10, -4 }, { -10697, 10, -4 }, { 3116, 10, -4 }, { -23237, 10, -4 }, { 16809, 10, -4 }, { -15112, 10, -4 }, { -15875, 10, -4 }, { 13775, 10, -4 }, { -19658, 10, -4 }, { 1217, 10, -3 }, { -2506, 10, -4 }, { -1356, 10, -3 }, { 413, 10, -4 }, { 26371, 10, -4 }, { 2336, 10, -3 }, { 20861, 10, -4 }, { -25223, 10, -4 }, { -22411, 10, -4 }, { -17963, 10, -4 }, { 6081, 10, -4 }, { 576, 10, -4 }, { 14939, 10, -4 }, { 12406, 10, -4 }, { 21677, 10, -4 }, { 1854, 10, -3 }, { 12405, 10, -4 }, { 21608, 10, -4 }, { -11041, 10, -4 }, { -321, 10, -3 }, { -12399, 10, -4 }, { 1012, 10, -3 }, { 14096, 10, -4 }, { -169, 10, -3 }, { -8522, 10, -4 }, { -30857, 10, -4 }, { -26458, 10, -4 }, { 18142, 10, -4 }, { 17917, 10, -4 }, { 24564, 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 "0091B57100000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1532812, 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 { 71202, 10, -3 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source 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} }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 55572, 10, -2 }, { 665, 10, -2 }, { 412, 10, -2 }, { 164, 10, -2 }, { 304, 10, -2 }, { 257, 10, -2 }, { 14, 10, -2 }, { -151, 10, -2 }, { 162, 10, -2 }, { -275, 10, -2 }, { -74, 10, -2 }, { 58, 10, -2 }, { 2, 10, -2 }, { 17, 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 { 1177957, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3043, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.05.05" }, value ivec { 1 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "25", "1 -0.56", "10 0.34", "12 0.28", "13 0.28", "14 0.28", "15 0.28", "19 0.45", "2 -0.68", "23 0.42", "24 0.06", "26 -0.29", "27 0.66", "28 -0.3", "29 0.06", "3 -0.43", "4 -0.68", "5 -0.68", "52 0.4", "53 0.4", "54 0.4", "58 0.15", "59 0.15", "6 -0.57", "60 0.15", "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 { 48, 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 { "14", "1 1 acceptor", "1 2 acceptor", "1 2 donor", "1 28 hydrophobe", "1 4 acceptor", "1 4 donor", "1 5 acceptor", "1 5 donor", "1 6 acceptor", "1 7 acceptor", "3 11 20 21 hydrophobe", "6 1 10 12 19 23 24 rings", "6 8 9 10 12 13 15 rings", "6 8 9 11 14 16 17 rings" } } }, count { heavy-atom 29, atom-chiral 8, atom-chiral-def 8, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }