PC-Compounds ::= { { id { id cid 16203539 }, 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 }, element { f, o, o, o, o, o, 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, 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, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 15, 15, 16, 16, 17, 17, 18, 19, 20, 23, 23, 23, 23, 24, 24, 25, 25, 26, 26, 27, 28, 29, 29, 30, 30, 31, 32 }, aid2 { 31, 14, 16, 13, 39, 15, 40, 17, 42, 22, 25, 14, 18, 19, 19, 20, 18, 22, 21, 22, 21, 48, 49, 27, 28, 50, 14, 15, 33, 34, 16, 35, 17, 36, 37, 38, 20, 41, 21, 24, 25, 43, 44, 26, 28, 45, 46, 27, 29, 30, 47, 31, 51, 32, 52, 32, 53 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, double, single, single, single, double, single, double, single, single, single } }, stereo { tetrahedral { center 13, above 3, top 14, bottom 15, below 33, parity clockwise, type tetrahedral }, tetrahedral { center 14, above 2, top 7, bottom 13, below 34, parity clockwise, type tetrahedral }, tetrahedral { center 15, above 4, top 13, bottom 16, below 35, parity clockwise, type tetrahedral }, tetrahedral { center 16, above 2, top 15, bottom 17, below 36, parity clockwise, 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 }, conformers { { x { { 31497, 10, -4 }, { -17483, 10, -4 }, { -3605, 10, -3 }, { -11988, 10, -4 }, { 9559, 10, -4 }, { 5719, 10, -4 }, { -34325, 10, -4 }, { -47178, 10, -4 }, { -12694, 10, -4 }, { -14574, 10, -4 }, { -35471, 10, -4 }, { 44203, 10, -4 }, { -30259, 10, -4 }, { -30615, 10, -4 }, { -15403, 10, -4 }, { -9447, 10, -4 }, { 5095, 10, -4 }, { -2596, 10, -3 }, { -46962, 10, -4 }, { -34119, 10, -4 }, { -2796, 10, -3 }, { -7872, 10, -4 }, { 26989, 10, -4 }, { 33662, 10, -4 }, { 1203, 10, -3 }, { 35201, 10, -4 }, { 41913, 10, -4 }, { 39182, 10, -4 }, { 31618, 10, -4 }, { 45235, 10, -4 }, { 34877, 10, -4 }, { 4158, 10, -3 }, { -35736, 10, -4 }, { -37712, 10, -4 }, { -12071, 10, -4 }, { -10423, 10, -4 }, { 6444, 10, -4 }, { 11365, 10, -4 }, { -45427, 10, -4 }, { -2318, 10, -4 }, { -55566, 10, -4 }, { 3937, 10, -4 }, { 31786, 10, -4 }, { 28531, 10, -4 }, { 7946, 10, -4 }, { 10354, 10, -4 }, { 40058, 10, -4 }, { -30767, 10, -4 }, { -45464, 10, -4 }, { 48905, 10, -4 }, { 26383, 10, -4 }, { 50445, 10, -4 }, { 43997, 10, -4 } }, y { { 22249, 10, -4 }, { 17198, 10, -4 }, { 38315, 10, -4 }, { 38698, 10, -4 }, { 22212, 10, -4 }, { -19238, 10, -4 }, { 2921, 10, -4 }, { -15156, 10, -4 }, { -6594, 10, -4 }, { -30306, 10, -4 }, { -41961, 10, -4 }, { -9748, 10, -4 }, { 25636, 10, -4 }, { 16816, 10, -4 }, { 26912, 10, -4 }, { 26599, 10, -4 }, { 22246, 10, -4 }, { -7221, 10, -4 }, { -2353, 10, -4 }, { -1833, 10, -3 }, { -30204, 10, -4 }, { -18666, 10, -4 }, { -30558, 10, -4 }, { -19883, 10, -4 }, { -31678, 10, -4 }, { -6399, 10, -4 }, { -152, 10, -4 }, { -21812, 10, -4 }, { 1278, 10, -4 }, { 1344, 10, -3 }, { 14886, 10, -4 }, { 20854, 10, -4 }, { 21558, 10, -4 }, { 20506, 10, -4 }, { 18256, 10, -4 }, { 36327, 10, -4 }, { 12163, 10, -4 }, { 29175, 10, -4 }, { 36795, 10, -4 }, { 38865, 10, -4 }, { 3598, 10, -4 }, { 16001, 10, -4 }, { -40233, 10, -4 }, { -28336, 10, -4 }, { -39507, 10, -4 }, { -34512, 10, -4 }, { -30557, 10, -4 }, { -50459, 10, -4 }, { -41908, 10, -4 }, { -8115, 10, -4 }, { -3197, 10, -4 }, { 18097, 10, -4 }, { 31442, 10, -4 } }, z { { 24311, 10, -4 }, { -13868, 10, -4 }, { 158, 10, -3 }, { 1439, 10, -3 }, { -20282, 10, -4 }, { 6343, 10, -4 }, { -5149, 10, -4 }, { -2737, 10, -4 }, { 491, 10, -4 }, { 5952, 10, -4 }, { 5571, 10, -4 }, { -18063, 10, -4 }, { 4613, 10, -4 }, { -788, 10, -3 }, { 7416, 10, -4 }, { -6553, 10, -4 }, { -6835, 10, -4 }, { -1401, 10, -4 }, { -5806, 10, -4 }, { 37, 10, -4 }, { 3863, 10, -4 }, { 4164, 10, -4 }, { 6514, 10, -4 }, { -168, 10, -3 }, { 372, 10, -3 }, { 2074, 10, -4 }, { -846, 10, -3 }, { -13974, 10, -4 }, { 13333, 10, -4 }, { -8296, 10, -4 }, { 13636, 10, -4 }, { 2978, 10, -4 }, { 13171, 10, -4 }, { -15378, 10, -4 }, { 13264, 10, -4 }, { -11545, 10, -4 }, { -2847, 10, -4 }, { -1165, 10, -4 }, { -506, 10, -4 }, { 15364, 10, -4 }, { -8545, 10, -4 }, { -25221, 10, -4 }, { 4592, 10, -4 }, { 17147, 10, -4 }, { 10226, 10, -4 }, { -675, 10, -3 }, { -20268, 10, -4 }, { 8369, 10, -4 }, { 4032, 10, -4 }, { -26859, 10, -4 }, { 21731, 10, -4 }, { -16594, 10, -4 }, { 342, 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 "00F73F1300000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 707869, 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 { 97138, 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 { "10439779 11 18193823869983279002", "10498660 4 18334576888576130882", "10670039 82 18260839180905170318", "1100329 8 17834672704025710523", "11059048 146 18196383519565854714", "11112241 14 17342918654075969057", "11513181 2 18273216387140520262", "12633257 1 17977663113455520342", "12788726 201 18336549429457741168", "13122387 1 16319770917699191626", "13140716 1 18119811567461167043", "13402501 40 18268425914199786464", "13617811 41 18261103085339757357", "14081887 123 18410564093963100802", "14117953 113 17326323334119533005", "14363568 33 17181395005655173121", "14790565 3 18121782717159033933", "14840074 17 17679321684225732365", "15001296 14 18187936143518106029", "161222 10 18041576775137645828", "161222 619 17340102839331468936", "17093844 170 18336825394476557988", "20028762 73 15312115442194082027", "20764821 26 18337670794021290688", "221357 26 18272656723105890502", "23536364 44 17913516583432509414", "23559900 14 18410856581584365236", "463206 1 17761778768160325583", "469060 322 16877950425254277903", "5047190 48 17331108915709830408", "508706 21 18410853222803654450", "5309563 4 18051977218691325255", "6823239 73 18411705426294106068" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 59204, 10, -2 }, { 992, 10, -2 }, { 537, 10, -2 }, { 141, 10, -2 }, { 205, 10, -2 }, { 31, 10, -2 }, { -4, 10, -2 }, { 9, 10, -1 }, { 137, 10, -2 }, { -335, 10, -2 }, { -124, 10, -2 }, { 14, 10, -1 }, { -78, 10, -2 }, { 95, 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 { 1312518, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3202, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 114, 162, 176, 140, 80, 12, 180, 79, 172, 58, 195, 51, 14, 52, 43, 62, 10, 66, 102, 208, 179, 197, 117, 37, 216, 98, 87, 191, 155, 35, 24, 19, 187, 13, 110, 124, 212, 78, 120, 48, 55, 113, 203, 207, 83, 74, 36, 91, 107, 99, 181, 159, 202, 206, 16, 77, 171, 76, 11, 149, 133, 194, 131, 153, 118, 109, 178, 137, 111, 213, 81, 104, 157, 148, 204, 115, 93, 46, 22, 199, 154, 32, 72, 170, 94, 161, 68, 44, 184, 166, 210, 84, 190, 160, 57, 59, 60, 144, 163, 130, 40, 173, 168, 156, 61, 47, 56, 217, 20, 18, 183, 71, 200, 129, 177, 64, 147, 8, 3, 67, 164, 151, 88, 63, 145, 185, 165, 132, 100, 128, 142, 26, 85, 201, 15, 186, 105, 101, 42, 41, 31, 103, 152, 198, 143, 135, 34, 75, 50, 188, 134, 122, 38, 21, 45, 193, 2, 150, 211, 218, 6, 33, 158, 139, 138, 196, 108, 119, 70, 127, 121, 112, 96, 65, 30, 141, 169, 126, 95, 9, 73, 4, 209, 23, 125, 69, 89, 106, 182, 90, 146, 39, 123, 86, 136, 5, 92, 82, 54, 175, 97, 27, 215, 28, 167, 49, 17, 116, 205, 189, 29, 192, 53, 7, 214, 174, 25 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "42", "1 -0.19", "10 -0.62", "11 -0.9", "12 0.03", "13 0.28", "14 0.54", "15 0.28", "16 0.28", "17 0.28", "18 0.11", "19 0.04", "2 -0.56", "20 0.23", "21 0.41", "22 0.7", "23 0.18", "24 -0.18", "25 0.28", "27 -0.15", "28 -0.3", "29 -0.15", "3 -0.68", "30 -0.15", "31 0.19", "32 -0.15", "39 0.4", "4 -0.68", "40 0.4", "41 0.15", "42 0.4", "47 0.15", "48 0.4", "49 0.4", "5 -0.68", "50 0.27", "51 0.15", "52 0.15", "53 0.15", "6 -0.36", "7 0.05", "8 -0.57", "9 -0.57" } }, { 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 { 7, 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 { "19", "1 11 cation", "1 11 donor", "1 12 cation", "1 12 donor", "1 2 acceptor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 4 donor", "1 5 acceptor", "1 5 donor", "3 7 8 19 cation", "3 7 9 18 cation", "3 9 10 22 cation", "5 12 24 26 27 28 rings", "5 2 13 14 15 16 rings", "5 7 8 18 19 20 rings", "6 26 27 29 30 31 32 rings", "6 9 10 18 20 21 22 rings" } } }, count { heavy-atom 32, atom-chiral 4, atom-chiral-def 4, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }