PC-Compounds ::= { { id { id cid 69622926 }, 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 }, element { f, f, o, 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, 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, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 13, 13, 14, 14, 14, 15, 15, 15, 17, 17, 18, 18, 19, 20, 20, 20, 21, 22, 22, 23, 23, 24, 24, 24, 25, 26, 26, 27, 27, 28, 28, 29, 29, 30, 30, 31, 31, 32, 33, 34, 35 }, aid2 { 33, 34, 12, 16, 21, 10, 14, 39, 12, 16, 43, 15, 21, 46, 19, 31, 11, 12, 36, 13, 37, 38, 17, 18, 19, 40, 41, 16, 20, 42, 22, 44, 23, 45, 26, 47, 48, 49, 24, 25, 52, 25, 53, 27, 50, 51, 54, 28, 55, 29, 30, 32, 56, 34, 57, 33, 58, 32, 59, 60, 35, 35, 61 }, order { single, single, double, double, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, double, single, single, single, single, single, double, single } }, stereo { tetrahedral { center 10, above 6, top 11, bottom 12, below 36, parity clockwise, type tetrahedral }, tetrahedral { center 15, above 8, top 20, bottom 16, below 42, 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 }, conformers { { x { { -55851, 10, -4 }, { -82769, 10, -4 }, { 23774, 10, -4 }, { 2358, 10, -4 }, { -34187, 10, -4 }, { 43242, 10, -4 }, { 11154, 10, -4 }, { -20428, 10, -4 }, { 73812, 10, -4 }, { 2941, 10, -3 }, { 23951, 10, -4 }, { 21295, 10, -4 }, { 9735, 10, -4 }, { 49977, 10, -4 }, { -7877, 10, -4 }, { 2343, 10, -4 }, { -912, 10, -4 }, { 7256, 10, -4 }, { 64241, 10, -4 }, { -3215, 10, -4 }, { -32712, 10, -4 }, { -14039, 10, -4 }, { -5869, 10, -4 }, { -44261, 10, -4 }, { -16517, 10, -4 }, { 66843, 10, -4 }, { -53099, 10, -4 }, { 80121, 10, -4 }, { -6406, 10, -3 }, { -50327, 10, -4 }, { 866, 10, -2 }, { 90248, 10, -4 }, { -58515, 10, -4 }, { -72248, 10, -4 }, { -69475, 10, -4 }, { 2891, 10, -3 }, { 30328, 10, -4 }, { 24385, 10, -4 }, { 48247, 10, -4 }, { 44835, 10, -4 }, { 49999, 10, -4 }, { -9328, 10, -4 }, { 10146, 10, -4 }, { 863, 10, -4 }, { 15468, 10, -4 }, { -20165, 10, -4 }, { -179, 10, -3 }, { -10537, 10, -4 }, { 6341, 10, -4 }, { -40729, 10, -4 }, { -50114, 10, -4 }, { -2233, 10, -3 }, { -7801, 10, -4 }, { -26738, 10, -4 }, { 58869, 10, -4 }, { 82574, 10, -4 }, { -66319, 10, -4 }, { -41801, 10, -4 }, { 9412, 10, -3 }, { 100668, 10, -4 }, { -75848, 10, -4 } }, y { { 9379, 10, -4 }, { 6026, 10, -4 }, { -5942, 10, -4 }, { -22881, 10, -4 }, { -1212, 10, -3 }, { 8268, 10, -4 }, { -5965, 10, -4 }, { -22099, 10, -4 }, { 1313, 10, -4 }, { 9897, 10, -4 }, { 23639, 10, -4 }, { -1389, 10, -4 }, { 25986, 10, -4 }, { -2059, 10, -4 }, { -18501, 10, -4 }, { -16383, 10, -4 }, { 22302, 10, -4 }, { 31838, 10, -4 }, { -3954, 10, -4 }, { -29225, 10, -4 }, { -18558, 10, -4 }, { 24471, 10, -4 }, { 34006, 10, -4 }, { -2358, 10, -3 }, { 30324, 10, -4 }, { -10845, 10, -4 }, { -12545, 10, -4 }, { -12434, 10, -4 }, { -8288, 10, -4 }, { -6577, 10, -4 }, { -43, 10, -3 }, { -7158, 10, -4 }, { 3646, 10, -4 }, { 1935, 10, -4 }, { 7901, 10, -4 }, { 922, 10, -3 }, { 31624, 10, -4 }, { 24748, 10, -4 }, { 17071, 10, -4 }, { -11715, 10, -4 }, { 568, 10, -4 }, { -9116, 10, -4 }, { -1403, 10, -4 }, { 17775, 10, -4 }, { 34726, 10, -4 }, { -27628, 10, -4 }, { -3883, 10, -3 }, { -30752, 10, -4 }, { -26463, 10, -4 }, { -29651, 10, -4 }, { -30454, 10, -4 }, { 21593, 10, -4 }, { 38553, 10, -4 }, { 32001, 10, -4 }, { -14931, 10, -4 }, { -17775, 10, -4 }, { -12842, 10, -4 }, { -9791, 10, -4 }, { 3873, 10, -4 }, { -8276, 10, -4 }, { 15862, 10, -4 } }, z { { -31266, 10, -4 }, { 7553, 10, -4 }, { -15847, 10, -4 }, { -9662, 10, -4 }, { 21631, 10, -4 }, { -289, 10, -3 }, { 3748, 10, -4 }, { 5811, 10, -4 }, { 835, 10, -3 }, { 1632, 10, -4 }, { -2559, 10, -4 }, { -4699, 10, -4 }, { 1978, 10, -4 }, { 4816, 10, -4 }, { 11869, 10, -4 }, { 769, 10, -4 }, { -6246, 10, -4 }, { 14394, 10, -4 }, { 387, 10, -4 }, { 21583, 10, -4 }, { 11276, 10, -4 }, { -2055, 10, -4 }, { 18586, 10, -4 }, { 2825, 10, -4 }, { 10362, 10, -4 }, { -1135, 10, -3 }, { -2362, 10, -4 }, { -15155, 10, -4 }, { 5141, 10, -4 }, { -14661, 10, -4 }, { 4328, 10, -4 }, { -7221, 10, -4 }, { -19457, 10, -4 }, { 345, 10, -4 }, { -11954, 10, -4 }, { 12582, 10, -4 }, { 1471, 10, -4 }, { -13485, 10, -4 }, { -163, 10, -3 }, { 3976, 10, -4 }, { 15476, 10, -4 }, { 17353, 10, -4 }, { 1278, 10, -3 }, { -15965, 10, -4 }, { 209, 10, -2 }, { -2708, 10, -4 }, { 16499, 10, -4 }, { 29583, 10, -4 }, { 26166, 10, -4 }, { -5598, 10, -4 }, { 9068, 10, -4 }, { -8453, 10, -4 }, { 28258, 10, -4 }, { 13629, 10, -4 }, { -17466, 10, -4 }, { -24285, 10, -4 }, { 14746, 10, -4 }, { -20585, 10, -4 }, { 1086, 10, -3 }, { -9992, 10, -4 }, { -15687, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "04265C8E00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 784555, 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 { 55826, 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 { "10165383 225 17822008697592682567", "10483366 6 18334575737239721763", "12788726 201 18334575729351654298", "12857493 111 18342459249055836344", "13402501 40 18261670463493566117", "13726171 33 16010418064817824629", "13811026 1 18411699919898034776", "14040222 275 18059586814762348236", "14117953 113 18273218594853527335", "14279260 333 18341047415494238583", "15131766 46 15480389907693490376", "15351339 4 18188760644495619115", "15975801 100 16298929962853283213", "16067689 68 15912771575115473790", "16087824 20 18337391544239176249", "21223535 225 18130794413297353089", "21279426 13 18334851766182017813", "21365058 27 13045939110184641681", "24893992 56 18187649159095478027", "3383291 50 18413385445644087202", "4144715 1 18047473614737774842", "437815 12 18412547647763551402", "46939830 39 17676493881762915484", "484989 97 18261115218099531249", "6009941 240 17531249486813387778", "6376802 137 17775292651113734536", "9896288 288 17559120865258555888" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 6682, 10, -1 }, { 238, 10, -1 }, { 355, 10, -2 }, { 184, 10, -2 }, { 2295, 10, -2 }, { 228, 10, -2 }, { -34, 10, -2 }, { -78, 10, -1 }, { -853, 10, -2 }, { -159, 10, -2 }, { 182, 10, -2 }, { -206, 10, -2 }, { -12, 10, -2 }, { 186, 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 { 141482, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3711, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 100, 127, 14, 77, 67, 33, 120, 167, 18, 63, 160, 20, 158, 132, 24, 68, 143, 140, 134, 7, 107, 159, 169, 142, 98, 129, 45, 131, 48, 41, 170, 97, 73, 86, 31, 139, 137, 27, 83, 76, 126, 75, 15, 109, 55, 104, 145, 53, 71, 23, 117, 6, 152, 164, 147, 28, 123, 141, 157, 162, 151, 11, 46, 163, 12, 79, 119, 91, 148, 125, 8, 50, 102, 161, 54, 90, 69, 74, 58, 138, 30, 81, 112, 92, 171, 130, 3, 153, 26, 155, 88, 128, 61, 43, 115, 168, 116, 38, 62, 124, 103, 166, 49, 85, 52, 101, 99, 78, 135, 57, 25, 95, 72, 56, 146, 114, 113, 39, 35, 154, 44, 122, 111, 51, 136, 165, 10, 108, 149, 47, 19, 82, 89, 144, 156, 93, 2, 106, 36, 37, 64, 9, 40, 32, 172, 65, 13, 5, 133, 42, 96, 94, 121, 118, 105, 70, 87, 80, 29, 34, 59, 4, 110, 21, 173, 17, 22, 84, 150, 16, 60, 66 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "49", "1 -0.19", "10 0.33", "11 0.14", "12 0.57", "13 -0.14", "14 0.41", "15 0.36", "16 0.57", "17 -0.15", "18 -0.15", "19 0.17", "2 -0.19", "21 0.57", "22 -0.15", "23 -0.15", "24 0.2", "25 -0.15", "26 -0.15", "27 -0.14", "28 -0.15", "29 -0.15", "3 -0.57", "30 -0.15", "31 0.16", "32 -0.15", "33 0.19", "34 0.19", "35 -0.15", "39 0.36", "4 -0.57", "43 0.37", "44 0.15", "45 0.15", "46 0.37", "5 -0.57", "52 0.15", "53 0.15", "54 0.15", "55 0.15", "56 0.15", "57 0.15", "58 0.15", "59 0.15", "6 -0.9", "60 0.15", "61 0.15", "7 -0.49", "8 -0.73", "9 -0.62" } }, { 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 { 13, 10, 0 } }, { 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 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 cation", "1 6 donor", "1 7 donor", "1 8 donor", "1 9 acceptor", "6 13 17 18 22 23 25 rings", "6 27 29 30 33 34 35 rings", "6 9 19 26 28 31 32 rings" } } }, count { heavy-atom 35, atom-chiral 2, atom-chiral-def 2, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 6 } } }