PC-Compounds ::= { { id { id cid 44211454 }, 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 }, element { n, n, n, 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, h } }, bonds { aid1 { 1, 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 8, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 16, 16, 16, 17, 17, 18, 18, 19, 19, 19, 20, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 30, 31 }, aid2 { 10, 12, 15, 15, 26, 15, 27, 6, 29, 7, 29, 7, 58, 9, 10, 32, 33, 11, 34, 35, 36, 37, 13, 38, 39, 14, 40, 41, 16, 42, 43, 17, 18, 44, 45, 46, 20, 47, 21, 48, 20, 21, 22, 49, 50, 23, 24, 25, 29, 28, 51, 30, 52, 31, 53, 31, 54, 30, 55, 56, 57 }, order { single, single, single, double, single, single, double, single, double, double, 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, double, single, double, single, single, single, single, single, double, double, single, single, single, single, single, double, single, single, single, double, single, 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 }, conformers { { x { { -23436, 10, -4 }, { -17824, 10, -4 }, { -3084, 10, -3 }, { 35505, 10, -4 }, { 31107, 10, -4 }, { 27961, 10, -4 }, { 25102, 10, -4 }, { -44646, 10, -4 }, { -51762, 10, -4 }, { -29812, 10, -4 }, { -66437, 10, -4 }, { -16257, 10, -4 }, { -7396, 10, -3 }, { -1758, 10, -4 }, { -24063, 10, -4 }, { -88347, 10, -4 }, { 7887, 10, -4 }, { 2048, 10, -4 }, { 25144, 10, -4 }, { 21337, 10, -4 }, { 15499, 10, -4 }, { 39095, 10, -4 }, { 44859, 10, -4 }, { 46812, 10, -4 }, { 58342, 10, -4 }, { -18629, 10, -4 }, { -31245, 10, -4 }, { 60295, 10, -4 }, { 37228, 10, -4 }, { 66062, 10, -4 }, { -25267, 10, -4 }, { -4968, 10, -3 }, { -45729, 10, -4 }, { -51147, 10, -4 }, { -4669, 10, -3 }, { -28457, 10, -4 }, { -25247, 10, -4 }, { -71523, 10, -4 }, { -66946, 10, -4 }, { -2064, 10, -3 }, { -17418, 10, -4 }, { -73904, 10, -4 }, { -6868, 10, -3 }, { -88749, 10, -4 }, { -94057, 10, -4 }, { -93224, 10, -4 }, { 5098, 10, -4 }, { -5231, 10, -4 }, { 28728, 10, -4 }, { 18302, 10, -4 }, { 42499, 10, -4 }, { 63045, 10, -4 }, { -13619, 10, -4 }, { -36691, 10, -4 }, { 66305, 10, -4 }, { 76561, 10, -4 }, { -25752, 10, -4 }, { 24607, 10, -4 } }, y { { 2855, 10, -4 }, { 24077, 10, -4 }, { 21463, 10, -4 }, { 927, 10, -4 }, { 1499, 10, -3 }, { 11482, 10, -4 }, { 2008, 10, -3 }, { -7561, 10, -4 }, { -17228, 10, -4 }, { -5965, 10, -4 }, { -19074, 10, -4 }, { -3036, 10, -4 }, { -28884, 10, -4 }, { -5059, 10, -4 }, { 16792, 10, -4 }, { -31291, 10, -4 }, { 3663, 10, -4 }, { -15659, 10, -4 }, { -882, 10, -3 }, { 1782, 10, -4 }, { -1754, 10, -3 }, { -10765, 10, -4 }, { -4827, 10, -4 }, { -18837, 10, -4 }, { -6959, 10, -4 }, { 37443, 10, -4 }, { 34908, 10, -4 }, { -20969, 10, -4 }, { 3562, 10, -4 }, { -15031, 10, -4 }, { 4348, 10, -3 }, { 2175, 10, -4 }, { -112, 10, -2 }, { -13412, 10, -4 }, { -26949, 10, -4 }, { -2415, 10, -4 }, { -1591, 10, -3 }, { -9356, 10, -4 }, { -22658, 10, -4 }, { -12784, 10, -4 }, { 2895, 10, -4 }, { -25115, 10, -4 }, { -38494, 10, -4 }, { -35458, 10, -4 }, { -21953, 10, -4 }, { -38347, 10, -4 }, { 11928, 10, -4 }, { -2271, 10, -3 }, { 8664, 10, -4 }, { -25878, 10, -4 }, { -23557, 10, -4 }, { -24, 10, -2 }, { 43362, 10, -4 }, { 38729, 10, -4 }, { -27252, 10, -4 }, { -16687, 10, -4 }, { 54232, 10, -4 }, { 12881, 10, -4 } }, z { { 7295, 10, -4 }, { 15342, 10, -4 }, { -477, 10, -3 }, { -27555, 10, -4 }, { -10361, 10, -4 }, { -30925, 10, -4 }, { -21049, 10, -4 }, { 1044, 10, -4 }, { -8489, 10, -4 }, { -2183, 10, -4 }, { -4538, 10, -4 }, { 18615, 10, -4 }, { -13557, 10, -4 }, { 15185, 10, -4 }, { 5889, 10, -4 }, { -9251, 10, -4 }, { 20236, 10, -4 }, { 6957, 10, -4 }, { 883, 10, -3 }, { 17058, 10, -4 }, { 378, 10, -3 }, { 5529, 10, -4 }, { -5699, 10, -4 }, { 13887, 10, -4 }, { -8568, 10, -4 }, { 13684, 10, -4 }, { -5812, 10, -4 }, { 11018, 10, -4 }, { -14577, 10, -4 }, { -21, 10, -3 }, { 32, 10, -2 }, { 678, 10, -4 }, { 11344, 10, -4 }, { -18749, 10, -4 }, { -8324, 10, -4 }, { -12478, 10, -4 }, { -1958, 10, -4 }, { -4775, 10, -4 }, { 582, 10, -3 }, { 21164, 10, -4 }, { 27778, 10, -4 }, { -23853, 10, -4 }, { -13666, 10, -4 }, { 862, 10, -4 }, { -9349, 10, -4 }, { -16047, 10, -4 }, { 26711, 10, -4 }, { 3083, 10, -4 }, { 21093, 10, -4 }, { -2615, 10, -4 }, { 22685, 10, -4 }, { -17251, 10, -4 }, { 21268, 10, -4 }, { -1438, 10, -3 }, { 17525, 10, -4 }, { -2438, 10, -4 }, { 2116, 10, -4 }, { -40396, 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 "02A29CFE00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 830724, 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 { 45672, 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 { "10906281 52 16952283983647036570", "11513181 2 17255677495726766445", "12166972 35 18187079563845973804", "12422481 6 17609213456116474602", "12788726 201 18335130965501678843", "13673619 4 17917986205330923691", "14068700 675 18409163320845409677", "14294032 229 18197787596416289305", "14347332 77 18411978035973138139", "14556957 393 18260274044881674877", "14790565 3 16810433922531399092", "16994733 274 14924206198679651327", "20775438 99 17691948772238507311", "21033650 10 18054255171045828394", "21133410 221 16038341691414229372", "2132832 1 18260828193845907756", "25223398 141 18341322310770916499", "3388396 114 18115888449501797524", "42767 28 16515680078987319643", "46194498 28 17775284980528710480", "5219985 9 18341611547460542987", "57527585 21 17827114854639198317", "6700243 42 17844835636030594037" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 6031, 10, -1 }, { 177, 10, -1 }, { 422, 10, -2 }, { 218, 10, -2 }, { 1961, 10, -2 }, { 455, 10, -2 }, { 106, 10, -2 }, { -2139, 10, -2 }, { 699, 10, -2 }, { 831, 10, -2 }, { 6, 10, -2 }, { -225, 10, -2 }, { 63, 10, -2 }, { -364, 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 { 1294421, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3286, 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, 34, 56, 70, 25, 101, 33, 106, 119, 124, 83, 116, 113, 96, 100, 5, 84, 78, 114, 28, 22, 37, 112, 73, 74, 44, 110, 63, 103, 104, 111, 79, 59, 122, 67, 30, 80, 87, 95, 48, 2, 86, 117, 31, 75, 123, 42, 81, 47, 17, 10, 92, 9, 72, 18, 118, 93, 23, 89, 60, 45, 97, 61, 26, 46, 14, 82, 24, 11, 64, 35, 58, 91, 54, 105, 19, 69, 98, 62, 29, 36, 107, 13, 109, 88, 65, 8, 76, 68, 43, 40, 6, 108, 51, 125, 115, 53, 39, 94, 55, 90, 52, 71, 32, 4, 57, 66, 12, 121, 15, 41, 38, 20, 16, 99, 77, 3, 85, 49, 50, 102, 27, 21, 120, 7 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "36", "1 -0.84", "10 0.37", "12 0.51", "14 -0.14", "15 0.72", "17 -0.15", "18 -0.15", "2 -0.62", "20 -0.15", "21 -0.15", "23 0.05", "24 -0.15", "25 -0.15", "26 0.16", "27 0.16", "28 -0.15", "29 0.46", "3 -0.62", "30 -0.15", "31 -0.15", "4 -0.71", "47 0.15", "48 0.15", "49 0.15", "5 -0.23", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "55 0.15", "56 0.15", "57 0.15", "58 0.27", "6 0.57", "7 -0.42" } }, { 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 { 1, 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 16 hydrophobe", "1 3 acceptor", "3 4 5 29 cation", "4 1 2 3 15 cation", "4 8 9 11 13 hydrophobe", "5 4 5 6 7 29 rings", "6 14 17 18 19 20 21 rings", "6 2 3 15 26 27 31 rings", "6 22 23 24 25 28 30 rings" } } }, count { heavy-atom 31, 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 } } }