PC-Compounds ::= { { id { id cid 441794 }, 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 }, element { o, o, o, 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, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 8, 9, 10, 10, 11, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 16, 16, 17, 17, 17, 18, 18, 19, 19, 19, 20, 21, 21, 22, 22, 23, 23, 24, 24, 24, 25, 25, 26, 26, 27, 27, 27, 29, 30, 30, 30, 31, 32, 32, 33, 33, 33, 34, 34, 34, 35, 35, 35 }, aid2 { 15, 18, 16, 28, 15, 55, 20, 57, 22, 58, 23, 31, 26, 62, 28, 31, 32, 68, 12, 14, 16, 18, 13, 15, 36, 17, 22, 24, 19, 23, 37, 20, 21, 38, 21, 25, 39, 40, 41, 20, 27, 42, 43, 44, 45, 26, 46, 28, 47, 48, 49, 50, 29, 30, 29, 51, 52, 53, 54, 56, 59, 60, 61, 32, 33, 34, 35, 63, 64, 65, 66, 67, 69, 70, 71 }, order { single, single, single, single, 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, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 11, above 12, top 16, bottom 14, below 18, parity counterclockwise, type tetrahedral }, tetrahedral { center 12, above 11, top 13, bottom 15, below 36, parity clockwise, type tetrahedral }, tetrahedral { center 13, above 12, top 22, bottom 17, below 24, parity counterclockwise, type tetrahedral }, tetrahedral { center 14, above 11, top 23, bottom 19, below 37, parity counterclockwise, type tetrahedral }, tetrahedral { center 15, above 1, top 12, bottom 3, below 20, parity counterclockwise, type tetrahedral }, tetrahedral { center 16, above 2, top 11, bottom 21, below 38, parity clockwise, type tetrahedral }, tetrahedral { center 17, above 13, top 21, bottom 25, below 39, parity clockwise, type tetrahedral }, tetrahedral { center 19, above 14, top 27, bottom 20, below 42, parity counterclockwise, type tetrahedral }, tetrahedral { center 20, above 4, top 15, bottom 19, below 43, parity clockwise, type tetrahedral }, tetrahedral { center 22, above 5, top 13, bottom 26, below 46, parity clockwise, type tetrahedral }, tetrahedral { center 23, above 6, top 28, bottom 14, below 47, parity counterclockwise, type tetrahedral }, tetrahedral { center 26, above 7, top 29, bottom 22, below 51, parity counterclockwise, type tetrahedral }, tetrahedral { center 32, above 10, top 33, bottom 31, below 34, parity counterclockwise, 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, 64, 65, 66, 67, 68, 69, 70, 71 }, conformers { { x { { -9581, 10, -4 }, { 1503, 10, -4 }, { -21382, 10, -4 }, { 1575, 10, -4 }, { -37269, 10, -4 }, { 28853, 10, -4 }, { -53871, 10, -4 }, { 17403, 10, -4 }, { 33767, 10, -4 }, { 52449, 10, -4 }, { -2416, 10, -4 }, { -13131, 10, -4 }, { -27857, 10, -4 }, { 12093, 10, -4 }, { -10858, 10, -4 }, { -3493, 10, -4 }, { -26776, 10, -4 }, { -4742, 10, -4 }, { 1468, 10, -3 }, { 2415, 10, -4 }, { -17872, 10, -4 }, { -35729, 10, -4 }, { 14995, 10, -4 }, { -36032, 10, -4 }, { -40271, 10, -4 }, { -49719, 10, -4 }, { 27605, 10, -4 }, { 11684, 10, -4 }, { -50465, 10, -4 }, { -41847, 10, -4 }, { 37269, 10, -4 }, { 51758, 10, -4 }, { 61149, 10, -4 }, { 55324, 10, -4 }, { 58786, 10, -4 }, { -10285, 10, -4 }, { 18824, 10, -4 }, { 2498, 10, -4 }, { -21567, 10, -4 }, { -12071, 10, -4 }, { 435, 10, -3 }, { 16087, 10, -4 }, { 3611, 10, -4 }, { -21889, 10, -4 }, { -17564, 10, -4 }, { -29862, 10, -4 }, { 9553, 10, -4 }, { -45937, 10, -4 }, { -31322, 10, -4 }, { -37888, 10, -4 }, { -56975, 10, -4 }, { 36258, 10, -4 }, { 27462, 10, -4 }, { 29056, 10, -4 }, { -28848, 10, -4 }, { -59975, 10, -4 }, { -6361, 10, -4 }, { -41979, 10, -4 }, { -34324, 10, -4 }, { -51671, 10, -4 }, { -40795, 10, -4 }, { -63035, 10, -4 }, { 60367, 10, -4 }, { 71508, 10, -4 }, { 48373, 10, -4 }, { 54986, 10, -4 }, { 65346, 10, -4 }, { 46939, 10, -4 }, { 661, 10, -2 }, { 48838, 10, -4 }, { 59945, 10, -4 } }, y { { -23923, 10, -4 }, { 20945, 10, -4 }, { -31484, 10, -4 }, { -2657, 10, -3 }, { -1735, 10, -3 }, { 3251, 10, -4 }, { 5261, 10, -4 }, { 26766, 10, -4 }, { 13335, 10, -4 }, { -3014, 10, -4 }, { -2533, 10, -4 }, { -8156, 10, -4 }, { -2105, 10, -4 }, { -5358, 10, -4 }, { -23182, 10, -4 }, { 12343, 10, -4 }, { 13522, 10, -4 }, { -11245, 10, -4 }, { -20693, 10, -4 }, { -28084, 10, -4 }, { 16992, 10, -4 }, { -3767, 10, -4 }, { 3341, 10, -4 }, { -8546, 10, -4 }, { 20642, 10, -4 }, { 2673, 10, -4 }, { -24359, 10, -4 }, { 17933, 10, -4 }, { 15541, 10, -4 }, { 33859, 10, -4 }, { 8606, 10, -4 }, { 7874, 10, -4 }, { 5155, 10, -4 }, { 20545, 10, -4 }, { -8217, 10, -4 }, { -6017, 10, -4 }, { -2591, 10, -4 }, { 14768, 10, -4 }, { 175, 10, -2 }, { -7158, 10, -4 }, { -12883, 10, -4 }, { -24743, 10, -4 }, { -38821, 10, -4 }, { 12787, 10, -4 }, { 27863, 10, -4 }, { 934, 10, -4 }, { -161, 10, -4 }, { -4021, 10, -4 }, { -7304, 10, -4 }, { -19209, 10, -4 }, { -4407, 10, -4 }, { -19928, 10, -4 }, { -2132, 10, -3 }, { -35222, 10, -4 }, { -26214, 10, -4 }, { 20812, 10, -4 }, { -31337, 10, -4 }, { -17424, 10, -4 }, { 40971, 10, -4 }, { 38354, 10, -4 }, { 32654, 10, -4 }, { 851, 10, -3 }, { 13218, 10, -4 }, { 5149, 10, -4 }, { 22217, 10, -4 }, { 29376, 10, -4 }, { 19766, 10, -4 }, { -868, 10, -4 }, { -9566, 10, -4 }, { -872, 10, -3 }, { -16592, 10, -4 } }, z { { -18167, 10, -4 }, { -3017, 10, -4 }, { 77, 10, -3 }, { 1666, 10, -3 }, { 1541, 10, -3 }, { 10424, 10, -4 }, { 24587, 10, -4 }, { 11623, 10, -4 }, { -9692, 10, -4 }, { 14996, 10, -4 }, { -10464, 10, -4 }, { -733, 10, -4 }, { -2096, 10, -4 }, { -5138, 10, -4 }, { -3801, 10, -4 }, { -13595, 10, -4 }, { -4032, 10, -4 }, { -22925, 10, -4 }, { -3241, 10, -4 }, { 2501, 10, -4 }, { -16107, 10, -4 }, { 1145, 10, -3 }, { 7109, 10, -4 }, { -13649, 10, -4 }, { -3629, 10, -4 }, { 11163, 10, -4 }, { 4075, 10, -4 }, { 5261, 10, -4 }, { 3515, 10, -4 }, { -10597, 10, -4 }, { 1052, 10, -4 }, { 5807, 10, -4 }, { -6078, 10, -4 }, { 13553, 10, -4 }, { -12996, 10, -4 }, { 9623, 10, -4 }, { -13322, 10, -4 }, { -22464, 10, -4 }, { 4822, 10, -4 }, { -29896, 10, -4 }, { -28811, 10, -4 }, { -13371, 10, -4 }, { 56, 10, -3 }, { -25372, 10, -4 }, { -1752, 10, -3 }, { 19468, 10, -4 }, { 15924, 10, -4 }, { -14735, 10, -4 }, { -23382, 10, -4 }, { -12284, 10, -4 }, { 6979, 10, -4 }, { -846, 10, -4 }, { 14579, 10, -4 }, { 3911, 10, -4 }, { 3799, 10, -4 }, { 3816, 10, -4 }, { 19638, 10, -4 }, { 23918, 10, -4 }, { -7037, 10, -4 }, { -8776, 10, -4 }, { -21425, 10, -4 }, { 24302, 10, -4 }, { -13472, 10, -4 }, { -2449, 10, -4 }, { 21864, 10, -4 }, { 7086, 10, -4 }, { 1791, 10, -3 }, { 22718, 10, -4 }, { -21034, 10, -4 }, { -17512, 10, -4 }, { -6053, 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 "0006BDC200000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1431297, 10, -4 } }, { urn { label "Feature", name 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value fval { 353, 10, 0 } } } } }, 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 "2010.07.16" }, value ivec { 2, 5, 7, 1, 3, 6, 4 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "30", "1 -0.56", "10 -0.68", "15 0.56", "16 0.28", "17 0.14", "18 0.28", "2 -0.43", "20 0.28", "22 0.28", "23 0.34", "25 -0.28", "26 0.42", "28 0.66", "29 -0.29", "3 -0.68", "30 0.14", "31 0.66", "32 0.34", "4 -0.68", "5 -0.68", "55 0.4", "56 0.15", "57 0.4", "58 0.4", "6 -0.43", "62 0.4", "68 0.4", "7 -0.68", "8 -0.57", "9 -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 { 58, 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 { "18", "1 1 acceptor", "1 10 acceptor", "1 10 donor", "1 3 acceptor", "1 3 donor", "1 35 hydrophobe", "1 4 acceptor", "1 4 donor", "1 5 acceptor", "1 5 donor", "1 7 acceptor", "1 7 donor", "1 8 acceptor", "1 9 acceptor", "6 11 12 13 16 17 21 rings", "6 13 17 22 25 26 29 rings", "6 2 11 14 16 23 28 rings", "8 1 11 12 14 15 18 19 20 rings" } } }, count { heavy-atom 35, atom-chiral 13, atom-chiral-def 13, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }