PC-Compounds ::= { { id { id cid 15996413 }, 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 }, element { o, o, n, 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, 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, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 14, 14, 15, 16, 16, 17, 17, 18, 18, 19, 20, 20, 21, 21, 22, 22, 23, 25, 25, 26, 27, 27, 28, 28, 29, 29, 30 }, aid2 { 15, 24, 14, 15, 44, 16, 17, 47, 22, 24, 50, 19, 23, 8, 9, 31, 32, 10, 33, 34, 11, 35, 36, 12, 13, 13, 37, 38, 14, 39, 40, 41, 42, 43, 16, 45, 46, 18, 20, 19, 21, 24, 25, 48, 26, 49, 23, 27, 28, 26, 51, 52, 29, 53, 30, 54, 30, 55, 56 }, order { double, double, single, single, single, single, single, single, single, single, single, double, 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, double, single, double, single, single, single, single, single, single, double, double, double, single, single, single, single, single, single, double, single, single } }, 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 }, conformers { { x { { -21515, 10, -4 }, { 27662, 10, -4 }, { -34596, 10, -4 }, { 922, 10, -4 }, { 24828, 10, -4 }, { 20058, 10, -4 }, { -36871, 10, -4 }, { -44701, 10, -4 }, { -22405, 10, -4 }, { -41984, 10, -4 }, { -21679, 10, -4 }, { -51492, 10, -4 }, { -31627, 10, -4 }, { -47424, 10, -4 }, { -22586, 10, -4 }, { -10773, 10, -4 }, { 13403, 10, -4 }, { 24557, 10, -4 }, { 23258, 10, -4 }, { 15173, 10, -4 }, { 37023, 10, -4 }, { 21553, 10, -4 }, { 19081, 10, -4 }, { 25573, 10, -4 }, { 2764, 10, -3 }, { 38564, 10, -4 }, { 20673, 10, -4 }, { 15665, 10, -4 }, { 17264, 10, -4 }, { 14755, 10, -4 }, { -41647, 10, -4 }, { -37212, 10, -4 }, { -42191, 10, -4 }, { -55386, 10, -4 }, { -16963, 10, -4 }, { -17421, 10, -4 }, { -23411, 10, -4 }, { -11576, 10, -4 }, { -52077, 10, -4 }, { -61634, 10, -4 }, { -30102, 10, -4 }, { -54735, 10, -4 }, { -47228, 10, -4 }, { -34461, 10, -4 }, { -931, 10, -3 }, { -13051, 10, -4 }, { -4, 10, -3 }, { 6966, 10, -4 }, { 4561, 10, -3 }, { 26422, 10, -4 }, { 28847, 10, -4 }, { 4827, 10, -3 }, { 22585, 10, -4 }, { 13692, 10, -4 }, { 16545, 10, -4 }, { 12087, 10, -4 } }, y { { 10438, 10, -4 }, { 5567, 10, -4 }, { 25176, 10, -4 }, { 20017, 10, -4 }, { -16328, 10, -4 }, { -6703, 10, -4 }, { -26839, 10, -4 }, { -13997, 10, -4 }, { -23776, 10, -4 }, { -294, 10, -3 }, { -14675, 10, -4 }, { 8659, 10, -4 }, { -3449, 10, -4 }, { 19384, 10, -4 }, { 20197, 10, -4 }, { 28382, 10, -4 }, { 24601, 10, -4 }, { 16036, 10, -4 }, { 1703, 10, -4 }, { 3814, 10, -3 }, { 20846, 10, -4 }, { -25333, 10, -4 }, { -20371, 10, -4 }, { -2754, 10, -4 }, { 42948, 10, -4 }, { 34301, 10, -4 }, { -38995, 10, -4 }, { -29354, 10, -4 }, { -47847, 10, -4 }, { -43035, 10, -4 }, { -32296, 10, -4 }, { -33395, 10, -4 }, { -10392, 10, -4 }, { -16459, 10, -4 }, { -33078, 10, -4 }, { -18919, 10, -4 }, { -2055, 10, -3 }, { -10503, 10, -4 }, { 1316, 10, -3 }, { 5148, 10, -4 }, { 4605, 10, -4 }, { 27537, 10, -4 }, { 15308, 10, -4 }, { 33336, 10, -4 }, { 3644, 10, -3 }, { 32744, 10, -4 }, { 10175, 10, -4 }, { 45253, 10, -4 }, { 14204, 10, -4 }, { -19931, 10, -4 }, { 53424, 10, -4 }, { 38046, 10, -4 }, { -42813, 10, -4 }, { -2575, 10, -3 }, { -58488, 10, -4 }, { -49932, 10, -4 } }, z { { -14986, 10, -4 }, { -23806, 10, -4 }, { -2647, 10, -4 }, { -1966, 10, -4 }, { -17271, 10, -4 }, { 862, 10, -3 }, { -2387, 10, -4 }, { -5245, 10, -4 }, { 1307, 10, -4 }, { 4653, 10, -4 }, { 1357, 10, -3 }, { 4381, 10, -4 }, { 1321, 10, -3 }, { -5627, 10, -4 }, { -7606, 10, -4 }, { -2879, 10, -4 }, { 1999, 10, -4 }, { 2736, 10, -4 }, { -743, 10, -4 }, { 5413, 10, -4 }, { 6742, 10, -4 }, { -7106, 10, -4 }, { 5692, 10, -4 }, { -15094, 10, -4 }, { 9417, 10, -4 }, { 10083, 10, -4 }, { -9857, 10, -4 }, { 15852, 10, -4 }, { 351, 10, -4 }, { 13194, 10, -4 }, { 5851, 10, -4 }, { -11162, 10, -4 }, { -15296, 10, -4 }, { -5294, 10, -4 }, { 3281, 10, -4 }, { -718, 10, -3 }, { 22663, 10, -4 }, { 14317, 10, -4 }, { 14384, 10, -4 }, { 213, 10, -3 }, { 20348, 10, -4 }, { -5459, 10, -4 }, { -15799, 10, -4 }, { 3399, 10, -4 }, { -10163, 10, -4 }, { 6915, 10, -4 }, { -4198, 10, -4 }, { 504, 10, -3 }, { 7296, 10, -4 }, { -26634, 10, -4 }, { 12017, 10, -4 }, { 132, 10, -2 }, { -19849, 10, -4 }, { 25918, 10, -4 }, { -1696, 10, -4 }, { 21148, 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 "00F415FD00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 71445, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 55853, 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 17333057211917682464", "1100329 8 17473825022404814689", "11370993 70 18053383489736492473", "114674 6 18410018749049100800", "12156800 1 15816994547000909955", "12788726 201 17475245595775050982", "13122387 1 17471012476018753595", "13140716 1 18338785814745077368", "1361 2 18123465253417548151", "138480 1 18267018345451874194", "17921350 177 18201726098105222895", "19930381 70 18409162217234097251", "20764821 26 18337100263150112653", "20775438 99 18122308416950820647", "21133410 32 16738951234871453002", "21133410 62 17543033108012128335", "23559900 14 18340482279471236457", "238918 7 18125159583259981856", "4403749 210 17977361043948232248", "463206 1 18048322145666723235", "6433294 58 18337670819669956745", "66674814 147 17330532750431865247" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 58572, 10, -2 }, { 87, 10, -1 }, { 687, 10, -2 }, { 147, 10, -2 }, { 979, 10, -2 }, { 34, 10, -1 }, { -35, 10, -2 }, { -448, 10, -2 }, { 23, 10, -2 }, { -568, 10, -2 }, { 123, 10, -2 }, { -77, 10, -2 }, { 54, 10, -2 }, { 159, 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 { 1259196, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3178, 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, 136, 148, 109, 10, 19, 120, 125, 88, 67, 44, 55, 138, 79, 8, 139, 57, 71, 47, 100, 130, 70, 6, 20, 141, 66, 56, 11, 63, 128, 145, 76, 115, 48, 21, 116, 86, 123, 89, 61, 31, 62, 23, 127, 64, 97, 38, 58, 41, 137, 132, 106, 99, 42, 143, 69, 14, 114, 112, 105, 108, 103, 140, 43, 126, 50, 113, 52, 15, 33, 39, 26, 142, 73, 146, 90, 65, 75, 18, 92, 102, 144, 17, 87, 118, 85, 9, 83, 13, 22, 94, 77, 104, 93, 129, 45, 96, 95, 12, 134, 131, 59, 91, 37, 101, 46, 35, 2, 82, 27, 40, 34, 32, 121, 54, 98, 29, 124, 147, 78, 24, 25, 3, 84, 80, 117, 74, 49, 68, 16, 133, 36, 107, 122, 30, 72, 60, 110, 135, 5, 119, 51, 4, 111, 53, 7, 81, 28 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "40", "1 -0.57", "10 -0.28", "11 0.14", "12 0.14", "13 -0.29", "14 0.3", "15 0.57", "16 0.43", "17 0.1", "18 0.09", "19 0.36", "2 -0.57", "20 -0.15", "21 -0.15", "22 0.12", "23 0.18", "24 0.63", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.73", "30 -0.15", "4 -0.87", "41 0.15", "44 0.37", "47 0.4", "48 0.15", "49 0.15", "5 -0.55", "50 0.37", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "55 0.15", "56 0.15", "6 -0.63", "8 0.14" } }, { 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 { 88, 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 { "11", "1 1 acceptor", "1 2 acceptor", "1 3 donor", "1 4 cation", "1 4 donor", "1 5 donor", "1 6 acceptor", "6 17 18 20 21 25 26 rings", "6 22 23 27 28 29 30 rings", "6 5 6 19 22 23 24 rings", "6 7 8 9 10 11 13 rings" } } }, count { heavy-atom 30, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 12 } } }