PC-Compounds ::= { { id { id cid 23641056 }, 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 }, element { f, o, o, o, o, o, n, n, n, 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, 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 } }, bonds { aid1 { 1, 2, 3, 4, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 14, 19, 19, 20, 20, 20, 21, 21, 21, 22, 22, 23, 23, 23, 24, 24, 24, 25, 25, 26, 26, 27, 27, 27, 28, 28, 28, 29, 29, 29, 30, 30, 31, 31, 32, 32, 33, 33, 35, 36, 36, 37, 38, 38, 38 }, aid2 { 35, 15, 16, 17, 18, 34, 38, 10, 13, 18, 15, 17, 21, 16, 18, 22, 11, 14, 16, 12, 15, 39, 13, 17, 40, 19, 41, 20, 42, 43, 25, 26, 23, 24, 44, 27, 28, 29, 32, 33, 45, 46, 47, 48, 49, 50, 30, 51, 31, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 34, 62, 34, 63, 35, 64, 36, 65, 37, 37, 66, 67, 68, 69, 70 }, order { single, double, double, 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, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 10, above 7, top 11, bottom 14, below 16, parity clockwise, type tetrahedral }, tetrahedral { center 11, above 10, top 15, bottom 12, below 39, parity counterclockwise, type tetrahedral }, tetrahedral { center 12, above 11, top 17, bottom 13, below 40, parity counterclockwise, type tetrahedral }, tetrahedral { center 13, above 7, top 12, bottom 19, below 41, 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, 64, 65, 66, 67, 68, 69, 70 }, conformers { { x { { -55267, 10, -4 }, { -23784, 10, -4 }, { -28414, 10, -4 }, { 11122, 10, -4 }, { 7574, 10, -4 }, { 63323, 10, -4 }, { 5893, 10, -4 }, { -8118, 10, -4 }, { -12981, 10, -4 }, { -4763, 10, -4 }, { -2427, 10, -4 }, { 10481, 10, -4 }, { 17508, 10, -4 }, { -4231, 10, -4 }, { -12892, 10, -4 }, { -17083, 10, -4 }, { 4921, 10, -4 }, { 906, 10, -4 }, { 29714, 10, -4 }, { -267, 10, -3 }, { -16286, 10, -4 }, { -2172, 10, -3 }, { -1505, 10, -3 }, { 9893, 10, -4 }, { 38505, 10, -4 }, { 32223, 10, -4 }, { -2869, 10, -3 }, { -20553, 10, -4 }, { -8145, 10, -4 }, { 498, 10, -2 }, { 43517, 10, -4 }, { -34499, 10, -4 }, { -17526, 10, -4 }, { 52305, 10, -4 }, { -43024, 10, -4 }, { -2605, 10, -3 }, { -38799, 10, -4 }, { 65285, 10, -4 }, { -1141, 10, -4 }, { 16568, 10, -4 }, { 21145, 10, -4 }, { -1319, 10, -3 }, { 4293, 10, -4 }, { -2004, 10, -4 }, { -14463, 10, -4 }, { -15844, 10, -4 }, { -24411, 10, -4 }, { 8457, 10, -4 }, { 185, 10, -2 }, { 12858, 10, -4 }, { 36812, 10, -4 }, { 26119, 10, -4 }, { -25692, 10, -4 }, { -34984, 10, -4 }, { -35002, 10, -4 }, { -27211, 10, -4 }, { -11847, 10, -4 }, { -25929, 10, -4 }, { 633, 10, -4 }, { -14335, 10, -4 }, { -5528, 10, -4 }, { 56622, 10, -4 }, { 44952, 10, -4 }, { -38147, 10, -4 }, { -7766, 10, -4 }, { -22788, 10, -4 }, { -45444, 10, -4 }, { 5718, 10, -3 }, { 66815, 10, -4 }, { 74486, 10, -4 } }, y { { -15422, 10, -4 }, { 29774, 10, -4 }, { 97, 10, -4 }, { 20637, 10, -4 }, { -14183, 10, -4 }, { -9562, 10, -4 }, { -2091, 10, -4 }, { 26611, 10, -4 }, { -10372, 10, -4 }, { 4116, 10, -4 }, { 19293, 10, -4 }, { 20184, 10, -4 }, { 6804, 10, -4 }, { 23, 10, -3 }, { 26074, 10, -4 }, { -2111, 10, -4 }, { 22277, 10, -4 }, { -9861, 10, -4 }, { 2444, 10, -4 }, { -14863, 10, -4 }, { 30908, 10, -4 }, { -17766, 10, -4 }, { -22086, 10, -4 }, { -20504, 10, -4 }, { 11982, 10, -4 }, { -11134, 10, -4 }, { 21949, 10, -4 }, { 45457, 10, -4 }, { 29798, 10, -4 }, { 7945, 10, -4 }, { -15171, 10, -4 }, { -12903, 10, -4 }, { -29891, 10, -4 }, { -5632, 10, -4 }, { -20116, 10, -4 }, { -37104, 10, -4 }, { -32216, 10, -4 }, { -23594, 10, -4 }, { 24801, 10, -4 }, { 2889, 10, -3 }, { 7377, 10, -4 }, { 3862, 10, -4 }, { 5186, 10, -4 }, { -16532, 10, -4 }, { -25543, 10, -4 }, { -31516, 10, -4 }, { -16916, 10, -4 }, { -24514, 10, -4 }, { -13815, 10, -4 }, { -29384, 10, -4 }, { 22603, 10, -4 }, { -18904, 10, -4 }, { 11579, 10, -4 }, { 24936, 10, -4 }, { 22246, 10, -4 }, { 46683, 10, -4 }, { 51915, 10, -4 }, { 49319, 10, -4 }, { 36361, 10, -4 }, { 33245, 10, -4 }, { 19475, 10, -4 }, { 1542, 10, -3 }, { -25872, 10, -4 }, { -3514, 10, -4 }, { -34097, 10, -4 }, { -46557, 10, -4 }, { -37837, 10, -4 }, { -2813, 10, -3 }, { -28613, 10, -4 }, { -24906, 10, -4 } }, z { { 19534, 10, -4 }, { -13333, 10, -4 }, { -1748, 10, -3 }, { 15458, 10, -4 }, { 7768, 10, -4 }, { 17215, 10, -4 }, { -12234, 10, -4 }, { 3737, 10, -4 }, { -3021, 10, -4 }, { -19865, 10, -4 }, { -17639, 10, -4 }, { -8961, 10, -4 }, { -11693, 10, -4 }, { -34625, 10, -4 }, { -9176, 10, -4 }, { -13374, 10, -4 }, { 5051, 10, -4 }, { -1565, 10, -4 }, { -3987, 10, -4 }, { -36825, 10, -4 }, { 1492, 10, -3 }, { 5549, 10, -4 }, { -3146, 10, -3 }, { -30174, 10, -4 }, { 1145, 10, -4 }, { -1994, 10, -4 }, { 15873, 10, -4 }, { 12708, 10, -4 }, { 27863, 10, -4 }, { 8266, 10, -4 }, { 5128, 10, -4 }, { 8433, 10, -4 }, { 11084, 10, -4 }, { 10257, 10, -4 }, { 16791, 10, -4 }, { 19443, 10, -4 }, { 22296, 10, -4 }, { 18885, 10, -4 }, { -27018, 10, -4 }, { -11629, 10, -4 }, { -22067, 10, -4 }, { -39827, 10, -4 }, { -39466, 10, -4 }, { -47652, 10, -4 }, { -21179, 10, -4 }, { -37074, 10, -4 }, { -33696, 10, -4 }, { -20147, 10, -4 }, { -30886, 10, -4 }, { -35942, 10, -4 }, { -361, 10, -4 }, { -644, 10, -3 }, { 17582, 10, -4 }, { 24338, 10, -4 }, { 6952, 10, -4 }, { 4112, 10, -4 }, { 11058, 10, -4 }, { 21447, 10, -4 }, { 28022, 10, -4 }, { 36268, 10, -4 }, { 30455, 10, -4 }, { 12223, 10, -4 }, { 6165, 10, -4 }, { 4417, 10, -4 }, { 8837, 10, -4 }, { 2368, 10, -3 }, { 28791, 10, -4 }, { 24691, 10, -4 }, { 927, 10, -3 }, { 24674, 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 "0168BBE000000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1732123, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype 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}, value slist { "39", "1 -0.19", "10 0.36", "11 0.06", "12 0.06", "13 0.44", "15 0.57", "16 0.57", "17 0.57", "18 0.69", "19 -0.14", "2 -0.57", "21 0.3", "22 0.12", "25 -0.15", "26 -0.15", "3 -0.57", "30 -0.15", "31 -0.15", "32 -0.15", "33 -0.15", "34 0.08", "35 0.19", "36 -0.15", "37 -0.15", "38 0.28", "4 -0.57", "5 -0.57", "51 0.15", "52 0.15", "6 -0.36", "62 0.15", "63 0.15", "64 0.15", "65 0.15", "66 0.15", "67 0.15", "7 -0.66", "8 -0.42", "9 -0.24" } }, { 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 { 66, 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 { "12", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "3 20 23 24 hydrophobe", "4 21 27 28 29 hydrophobe", "5 7 10 11 12 13 rings", "5 7 9 10 16 18 rings", "5 8 11 12 15 17 rings", "6 19 25 26 30 31 34 rings", "6 22 32 33 35 36 37 rings" } } }, count { heavy-atom 38, atom-chiral 4, atom-chiral-def 4, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 4 } } }