PC-Compounds ::= { { id { id cid 15992136 }, 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 }, element { s, 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, 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, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 15, 16, 16, 16, 17, 18, 18, 18, 19, 20, 20, 21, 21, 22, 22, 23, 24, 24, 24, 25, 26, 26, 27, 29, 30, 30, 31, 32, 32, 33, 33, 34, 34, 35 }, aid2 { 25, 31, 17, 28, 29, 10, 11, 17, 22, 24, 29, 21, 28, 61, 9, 10, 36, 37, 11, 38, 39, 40, 41, 42, 43, 13, 14, 44, 45, 15, 46, 47, 18, 19, 16, 48, 49, 19, 50, 51, 20, 21, 52, 53, 54, 23, 26, 55, 56, 23, 25, 57, 28, 58, 59, 27, 27, 60, 62, 30, 31, 32, 33, 34, 63, 35, 64, 35, 65, 66 }, order { single, single, 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, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, double, double, 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, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66 }, conformers { { x { { -40225, 10, -4 }, { 18094, 10, -4 }, { -3404, 10, -4 }, { -29093, 10, -4 }, { 14318, 10, -4 }, { -16525, 10, -4 }, { 16353, 10, -4 }, { 26888, 10, -4 }, { 12312, 10, -4 }, { 25973, 10, -4 }, { 6556, 10, -4 }, { 52332, 10, -4 }, { 63454, 10, -4 }, { 44495, 10, -4 }, { 58648, 10, -4 }, { 5377, 10, -3 }, { 11229, 10, -4 }, { 35671, 10, -4 }, { 4536, 10, -3 }, { -1297, 10, -4 }, { 25428, 10, -4 }, { -15229, 10, -4 }, { -3293, 10, -4 }, { -4257, 10, -4 }, { -2504, 10, -3 }, { -11122, 10, -4 }, { -22907, 10, -4 }, { 2608, 10, -4 }, { -28259, 10, -4 }, { -40267, 10, -4 }, { -46866, 10, -4 }, { -45605, 10, -4 }, { -58742, 10, -4 }, { -57393, 10, -4 }, { -63968, 10, -4 }, { 31772, 10, -4 }, { 32498, 10, -4 }, { 11134, 10, -4 }, { 7393, 10, -4 }, { 34901, 10, -4 }, { 24083, 10, -4 }, { -4136, 10, -4 }, { 8333, 10, -4 }, { 45468, 10, -4 }, { 56829, 10, -4 }, { 72042, 10, -4 }, { 66952, 10, -4 }, { 66718, 10, -4 }, { 50489, 10, -4 }, { 62365, 10, -4 }, { 48001, 10, -4 }, { 41959, 10, -4 }, { 30395, 10, -4 }, { 39708, 10, -4 }, { 1972, 10, -3 }, { 30241, 10, -4 }, { 4794, 10, -4 }, { -6652, 10, -4 }, { 2236, 10, -4 }, { -9727, 10, -4 }, { 20299, 10, -4 }, { -30407, 10, -4 }, { -40669, 10, -4 }, { -64024, 10, -4 }, { -61473, 10, -4 }, { -73165, 10, -4 } }, y { { 217, 10, -4 }, { -31816, 10, -4 }, { 18037, 10, -4 }, { 31885, 10, -4 }, { -28747, 10, -4 }, { 13307, 10, -4 }, { 21819, 10, -4 }, { -33295, 10, -4 }, { -31282, 10, -4 }, { -36218, 10, -4 }, { -23847, 10, -4 }, { 2448, 10, -3 }, { 24516, 10, -4 }, { 11597, 10, -4 }, { 18454, 10, -4 }, { 4108, 10, -4 }, { -27514, 10, -4 }, { 965, 10, -3 }, { 2402, 10, -4 }, { -20631, 10, -4 }, { 20812, 10, -4 }, { -488, 10, -4 }, { -7356, 10, -4 }, { 21345, 10, -4 }, { -737, 10, -3 }, { -27326, 10, -4 }, { -20717, 10, -4 }, { 20335, 10, -4 }, { 19738, 10, -4 }, { 11941, 10, -4 }, { 348, 10, -3 }, { 14156, 10, -4 }, { -2812, 10, -4 }, { 7801, 10, -4 }, { -663, 10, -4 }, { -41327, 10, -4 }, { -24023, 10, -4 }, { -25756, 10, -4 }, { -41022, 10, -4 }, { -33168, 10, -4 }, { -46838, 10, -4 }, { -25701, 10, -4 }, { -13092, 10, -4 }, { 32746, 10, -4 }, { 26495, 10, -4 }, { 18783, 10, -4 }, { 34771, 10, -4 }, { 18598, 10, -4 }, { 24573, 10, -4 }, { -2663, 10, -4 }, { 1028, 10, -4 }, { 9131, 10, -4 }, { 51, 10, -4 }, { -6851, 10, -4 }, { 19003, 10, -4 }, { 30579, 10, -4 }, { -2522, 10, -4 }, { 31905, 10, -4 }, { 1816, 10, -3 }, { -3765, 10, -3 }, { 24211, 10, -4 }, { -2611, 10, -3 }, { 20827, 10, -4 }, { -9502, 10, -4 }, { 9505, 10, -4 }, { -5602, 10, -4 } }, z { { 22936, 10, -4 }, { 16482, 10, -4 }, { -17762, 10, -4 }, { -415, 10, -4 }, { -6223, 10, -4 }, { 6024, 10, -4 }, { -6119, 10, -4 }, { -25619, 10, -4 }, { -29569, 10, -4 }, { -10724, 10, -4 }, { -17598, 10, -4 }, { -3153, 10, -4 }, { 7368, 10, -4 }, { -3612, 10, -4 }, { 205, 10, -2 }, { 18465, 10, -4 }, { 7233, 10, -4 }, { -15585, 10, -4 }, { 6157, 10, -4 }, { 10741, 10, -4 }, { -17324, 10, -4 }, { 9927, 10, -4 }, { 6895, 10, -4 }, { 6155, 10, -4 }, { 17336, 10, -4 }, { 17891, 10, -4 }, { 21231, 10, -4 }, { -7299, 10, -4 }, { 1608, 10, -4 }, { -211, 10, -3 }, { 6826, 10, -4 }, { -14887, 10, -4 }, { 2876, 10, -4 }, { -18767, 10, -4 }, { -9883, 10, -4 }, { -31202, 10, -4 }, { -27299, 10, -4 }, { -38929, 10, -4 }, { -30668, 10, -4 }, { -5186, 10, -4 }, { -8806, 10, -4 }, { -16266, 10, -4 }, { -1859, 10, -3 }, { -955, 10, -4 }, { -12949, 10, -4 }, { 3646, 10, -4 }, { 9005, 10, -4 }, { 2791, 10, -3 }, { 24555, 10, -4 }, { 17734, 10, -4 }, { 27259, 10, -4 }, { -24558, 10, -4 }, { -14953, 10, -4 }, { 5401, 10, -4 }, { -26499, 10, -4 }, { -18481, 10, -4 }, { 1552, 10, -4 }, { 784, 10, -3 }, { 14392, 10, -4 }, { 20979, 10, -4 }, { 2931, 10, -4 }, { 26984, 10, -4 }, { -21913, 10, -4 }, { 9633, 10, -4 }, { -28686, 10, -4 }, { -1288, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "00F4054800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1008188, 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 { 45691, 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 { "10305334 12 17531516672655295466", "10764073 3 16878768436209541462", "11093857 51 18120969237505103230", "11112241 14 18059863895153603960", "11524674 6 18271240629618035260", "11607047 141 17128209073516018627", "12156800 1 16842440683612751958", "12422481 6 17458058279154591896", "1361 2 18202280312337399468", "14114207 22 17313924352226088418", "19315092 285 16988285253276264318", "20511986 3 17677888123322486600", "21987440 362 16301169599324640253", "22182313 1 17969808339936399235", "23559900 14 18191895403743882206", "238918 7 18410585006533528390", "3298306 158 18334867142180729405", "4017518 198 18201727297413545710", "4093350 32 18058737888616052251", "4258327 124 16485280884635363224", "437815 12 10953733400601536176", "5085150 59 18262227928029893736", "5171179 24 18052829052471451270", "6004065 56 18269549606346317325", "6036956 94 17112683255956722332", "6669772 16 18333450937314466131" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 69158, 10, -2 }, { 1346, 10, -2 }, { 452, 10, -2 }, { 26, 10, -1 }, { 61, 10, -2 }, { 357, 10, -2 }, { 41, 10, -2 }, { -99, 10, -1 }, { -107, 10, -2 }, { 438, 10, -2 }, { 158, 10, -2 }, { 28, 10, -2 }, { 163, 10, -2 }, { 26, 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 { 1477273, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3824, 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, 150, 46, 100, 112, 57, 3, 18, 37, 87, 35, 28, 108, 33, 50, 140, 110, 44, 126, 151, 109, 61, 125, 59, 117, 114, 105, 148, 99, 136, 141, 89, 51, 134, 76, 147, 12, 128, 123, 130, 82, 124, 86, 64, 67, 153, 5, 11, 74, 102, 118, 81, 80, 40, 149, 138, 129, 20, 32, 72, 42, 56, 135, 120, 24, 84, 71, 95, 145, 19, 122, 10, 111, 106, 15, 68, 23, 116, 143, 94, 54, 45, 62, 146, 152, 41, 104, 119, 96, 31, 2, 132, 103, 22, 60, 137, 65, 34, 26, 101, 83, 7, 97, 144, 9, 92, 55, 78, 6, 91, 29, 88, 93, 16, 53, 77, 113, 85, 139, 25, 43, 21, 98, 66, 70, 4, 38, 48, 58, 8, 142, 52, 127, 36, 17, 63, 121, 14, 107, 90, 27, 73, 75, 47, 131, 49, 115, 13, 69, 30, 133, 79, 39 } } } } }, 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 -0.2", "10 0.3", "11 0.3", "12 0.14", "14 -0.28", "16 0.14", "17 0.54", "18 0.14", "19 -0.29", "2 -0.57", "20 0.09", "21 0.3", "22 0.12", "23 -0.15", "24 0.36", "25 0.1", "26 -0.15", "27 -0.15", "28 0.57", "29 0.54", "3 -0.57", "30 0.09", "31 0.1", "32 -0.15", "33 -0.15", "34 -0.15", "35 -0.15", "4 -0.57", "5 -0.66", "54 0.15", "57 0.15", "6 -0.48", "60 0.15", "61 0.37", "62 0.15", "63 0.15", "64 0.15", "65 0.15", "66 0.15", "7 -0.73" } }, { 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 { "9", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 7 donor", "5 5 8 9 10 11 rings", "6 12 13 14 15 16 19 rings", "6 20 22 23 25 26 27 rings", "6 30 31 32 33 34 35 rings", "7 1 6 22 25 29 30 31 rings" } } }, count { heavy-atom 35, 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 2 } } }