PC-Compounds ::= { { id { id cid 3237621 }, 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 }, element { o, o, o, o, o, o, 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, 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, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 9, 10, 10, 11, 11, 11, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 18, 18, 18, 19, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 29, 30, 32, 32, 32, 33, 33, 33, 34, 34, 34, 35, 35, 35 }, aid2 { 12, 17, 28, 32, 29, 33, 30, 34, 31, 35, 10, 17, 21, 12, 14, 15, 10, 11, 12, 36, 16, 37, 13, 38, 39, 17, 40, 41, 18, 42, 43, 19, 44, 45, 22, 23, 20, 46, 47, 20, 48, 49, 50, 51, 24, 25, 26, 52, 27, 53, 30, 54, 29, 55, 28, 56, 28, 57, 31, 31, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69 }, order { 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, double, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, double, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 9, above 10, top 11, bottom 12, below 36, parity any, type tetrahedral }, tetrahedral { center 10, above 7, top 9, bottom 16, below 37, parity any, 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 }, conformers { { x { { 39246, 10, -4 }, { -15738, 10, -4 }, { 163, 10, -2 }, { -31622, 10, -4 }, { -51206, 10, -4 }, { -53243, 10, -4 }, { -5577, 10, -4 }, { 35592, 10, -4 }, { 19027, 10, -4 }, { 7176, 10, -4 }, { 19867, 10, -4 }, { 32195, 10, -4 }, { 6952, 10, -4 }, { 27217, 10, -4 }, { 48237, 10, -4 }, { 9635, 10, -4 }, { -5831, 10, -4 }, { 34969, 10, -4 }, { 56388, 10, -4 }, { 48176, 10, -4 }, { -17938, 10, -4 }, { 549, 10, -3 }, { 16019, 10, -4 }, { -28809, 10, -4 }, { -18927, 10, -4 }, { 7727, 10, -4 }, { 18258, 10, -4 }, { 14111, 10, -4 }, { -30784, 10, -4 }, { -40666, 10, -4 }, { -41654, 10, -4 }, { 11806, 10, -4 }, { -20062, 10, -4 }, { -49372, 10, -4 }, { -62959, 10, -4 }, { 17071, 10, -4 }, { 6105, 10, -4 }, { 21711, 10, -4 }, { 28269, 10, -4 }, { 6924, 10, -4 }, { 6406, 10, -4 }, { 17815, 10, -4 }, { 24482, 10, -4 }, { 45783, 10, -4 }, { 54126, 10, -4 }, { 28889, 10, -4 }, { 37026, 10, -4 }, { 65423, 10, -4 }, { 59629, 10, -4 }, { 53922, 10, -4 }, { 46144, 10, -4 }, { 586, 10, -4 }, { 19241, 10, -4 }, { -27526, 10, -4 }, { -10507, 10, -4 }, { 4274, 10, -4 }, { 23222, 10, -4 }, { 1703, 10, -3 }, { 918, 10, -4 }, { 14355, 10, -4 }, { -11551, 10, -4 }, { -1764, 10, -3 }, { -22507, 10, -4 }, { -47489, 10, -4 }, { -41684, 10, -4 }, { -58792, 10, -4 }, { -58912, 10, -4 }, { -66251, 10, -4 }, { -71594, 10, -4 } }, y { { 2705, 10, -4 }, { -2789, 10, -4 }, { 53257, 10, -4 }, { 607, 10, -3 }, { -20421, 10, -4 }, { -7984, 10, -4 }, { -4713, 10, -4 }, { -15371, 10, -4 }, { -9239, 10, -4 }, { -207, 10, -3 }, { -5565, 10, -4 }, { -6697, 10, -4 }, { -9472, 10, -4 }, { -26356, 10, -4 }, { -13567, 10, -4 }, { 12845, 10, -4 }, { -5064, 10, -4 }, { -39513, 10, -4 }, { -2647, 10, -3 }, { -38188, 10, -4 }, { -5555, 10, -4 }, { 22258, 10, -4 }, { 17012, 10, -4 }, { -12641, 10, -4 }, { 716, 10, -4 }, { 35839, 10, -4 }, { 30592, 10, -4 }, { 40006, 10, -4 }, { -97, 10, -4 }, { -13455, 10, -4 }, { -7184, 10, -4 }, { 6234, 10, -3 }, { 13103, 10, -4 }, { -26532, 10, -4 }, { 2198, 10, -4 }, { -20001, 10, -4 }, { -6842, 10, -4 }, { 5152, 10, -4 }, { -10729, 10, -4 }, { -5363, 10, -4 }, { -2039, 10, -3 }, { -27667, 10, -4 }, { -23723, 10, -4 }, { -10558, 10, -4 }, { -5487, 10, -4 }, { -47423, 10, -4 }, { -42507, 10, -4 }, { -25171, 10, -4 }, { -28739, 10, -4 }, { -47473, 10, -4 }, { -36661, 10, -4 }, { 19455, 10, -4 }, { 9801, 10, -4 }, { -17848, 10, -4 }, { 6262, 10, -4 }, { 42612, 10, -4 }, { 33779, 10, -4 }, { 60746, 10, -4 }, { 62008, 10, -4 }, { 72433, 10, -4 }, { 6375, 10, -4 }, { 21539, 10, -4 }, { 1734, 10, -3 }, { -19102, 10, -4 }, { -34328, 10, -4 }, { -31497, 10, -4 }, { 12036, 10, -4 }, { 2119, 10, -4 }, { 186, 10, -4 } }, z { { -8156, 10, -4 }, { -32894, 10, -4 }, { 4709, 10, -4 }, { 27643, 10, -4 }, { -7115, 10, -4 }, { 17544, 10, -4 }, { -11798, 10, -4 }, { 5975, 10, -4 }, { -11294, 10, -4 }, { -4504, 10, -4 }, { -25986, 10, -4 }, { -4402, 10, -4 }, { -32829, 10, -4 }, { 10954, 10, -4 }, { 13139, 10, -4 }, { -2016, 10, -4 }, { -25887, 10, -4 }, { 1094, 10, -3 }, { 13156, 10, -4 }, { 18511, 10, -4 }, { -4197, 10, -4 }, { -11437, 10, -4 }, { 9665, 10, -4 }, { -9316, 10, -4 }, { 8222, 10, -4 }, { -9178, 10, -4 }, { 11926, 10, -4 }, { 2504, 10, -4 }, { 15523, 10, -4 }, { -2015, 10, -4 }, { 10404, 10, -4 }, { -5335, 10, -4 }, { 32147, 10, -4 }, { -19869, 10, -4 }, { 15266, 10, -4 }, { -11517, 10, -4 }, { 5335, 10, -4 }, { -27354, 10, -4 }, { -30798, 10, -4 }, { -42993, 10, -4 }, { -33765, 10, -4 }, { 5649, 10, -4 }, { 21252, 10, -4 }, { 23393, 10, -4 }, { 8684, 10, -4 }, { 15468, 10, -4 }, { 588, 10, -4 }, { 19213, 10, -4 }, { 2923, 10, -4 }, { 17622, 10, -4 }, { 29181, 10, -4 }, { -20687, 10, -4 }, { 17129, 10, -4 }, { -18719, 10, -4 }, { 12009, 10, -4 }, { -16914, 10, -4 }, { 21051, 10, -4 }, { -14829, 10, -4 }, { -6479, 10, -4 }, { -1939, 10, -4 }, { 33665, 10, -4 }, { 25591, 10, -4 }, { 41946, 10, -4 }, { -27696, 10, -4 }, { -19543, 10, -4 }, { -22432, 10, -4 }, { 17849, 10, -4 }, { 4827, 10, -4 }, { 21665, 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 "003166F500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1472941, 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 { 50761, 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 { "10074138 170 17762040061328260352", "11763715 3 18337117744384575318", "12156800 1 16325903022690946304", "12422481 6 17631167481607507306", "12633257 1 18272375278172942879", "12788726 201 18047205059401744524", "133893 2 18196106640194003981", "13583140 156 18191893256429136731", "14068700 675 18200579359312601603", "14415360 78 17829893492643559908", "14955137 171 17774740743689730404", "15444296 8 18195234534315362756", "17980427 23 17775559841033914287", "17980427 26 18194117657987031852", "18681886 176 17130724935807662412", "19315092 285 18268136742579144391", "20715895 44 17987816099038748249", "20739085 24 18273217525770764596", "2132832 1 18131343142360349217", "21814621 53 18041271180585137799", "23559900 14 16153702154730147783", "244849 19 17825916408423584583", "3380486 145 18266742368239089065", "345986 75 18115595820689521546", "394222 165 17912935168464914752", "4058900 60 17832993023995119453", "463206 1 18186803577743574683", "484985 159 17393315521244302226", "550186 83 16896027379715143368", "59444896 2 12738954346870099844", "6086070 43 18338780261715724543", "6700243 42 8175997468684279835", "6823239 73 15430322468347671619", "7288768 16 17331681756819810772" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 67511, 10, -2 }, { 1052, 10, -2 }, { 591, 10, -2 }, { 302, 10, -2 }, { 638, 10, -2 }, { 1059, 10, -2 }, { 101, 10, -2 }, { -1298, 10, -2 }, { -625, 10, -2 }, { -674, 10, -2 }, { -95, 10, -2 }, { 166, 10, -2 }, { -9, 10, -1 }, { -32, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1437692, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3735, 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, 30, 17, 87, 81, 37, 66, 6, 33, 20, 47, 79, 68, 63, 52, 82, 14, 72, 46, 34, 70, 16, 28, 74, 41, 24, 85, 48, 58, 59, 32, 4, 35, 36, 60, 55, 54, 13, 39, 65, 69, 49, 77, 45, 9, 22, 18, 40, 19, 27, 71, 7, 25, 8, 44, 3, 29, 26, 56, 61, 23, 12, 38, 43, 83, 15, 42, 53, 5, 2, 84, 64, 80, 73, 51, 76, 31, 75, 57, 10, 11, 67, 78, 50, 86, 21, 62 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "37", "1 -0.57", "10 0.44", "12 0.57", "13 0.06", "14 0.3", "15 0.3", "16 -0.14", "17 0.57", "2 -0.57", "21 0.12", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 0.08", "29 0.08", "3 -0.36", "30 0.08", "31 0.08", "32 0.28", "33 0.28", "34 0.28", "35 0.28", "4 -0.36", "5 -0.36", "52 0.15", "53 0.15", "54 0.15", "55 0.15", "56 0.15", "57 0.15", "6 -0.36", "7 -0.48", "8 -0.66", "9 0.06" } }, { 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 { 102, 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 { "10", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "6 16 22 23 26 27 28 rings", "6 21 24 25 29 30 31 rings", "6 7 9 10 11 13 17 rings", "6 8 14 15 18 19 20 rings" } } }, count { heavy-atom 35, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }