PC-Compounds ::= { { id { id cid 87373 }, 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 { si, si, si, o, o, 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, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 2, 2, 3, 3, 3, 3, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 20 }, aid2 { 4, 5, 6, 9, 4, 12, 13, 14, 5, 15, 16, 17, 7, 21, 22, 8, 23, 24, 10, 25, 26, 27, 28, 29, 11, 30, 31, 18, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 19, 52, 53, 20, 54, 55, 56, 57, 58 }, order { 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, 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, 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 { { 19452, 10, -4 }, { 3307, 10, -3 }, { 22327, 10, -4 }, { 22357, 10, -4 }, { 22608, 10, -4 }, { 1569, 10, -4 }, { -9389, 10, -4 }, { -23585, 10, -4 }, { 3039, 10, -3 }, { -34094, 10, -4 }, { -48271, 10, -4 }, { 27751, 10, -4 }, { 33707, 10, -4 }, { 50412, 10, -4 }, { 27991, 10, -4 }, { 33841, 10, -4 }, { 4999, 10, -4 }, { -58776, 10, -4 }, { -72943, 10, -4 }, { -83418, 10, -4 }, { 172, 10, -4 }, { 187, 10, -4 }, { -8219, 10, -4 }, { -8119, 10, -4 }, { -24891, 10, -4 }, { -24977, 10, -4 }, { 28932, 10, -4 }, { 28, 10, -1 }, { 4094, 10, -3 }, { -32829, 10, -4 }, { -32584, 10, -4 }, { -49716, 10, -4 }, { -49594, 10, -4 }, { 34709, 10, -4 }, { 17759, 10, -4 }, { 27511, 10, -4 }, { 23768, 10, -4 }, { 40472, 10, -4 }, { 37271, 10, -4 }, { 57351, 10, -4 }, { 50471, 10, -4 }, { 54054, 10, -4 }, { 21388, 10, -4 }, { 27896, 10, -4 }, { 38161, 10, -4 }, { 30428, 10, -4 }, { 43997, 10, -4 }, { 34168, 10, -4 }, { 141, 10, -3 }, { 4941, 10, -4 }, { -1983, 10, -4 }, { -57456, 10, -4 }, { -57323, 10, -4 }, { -74383, 10, -4 }, { -74406, 10, -4 }, { -82433, 10, -4 }, { -8246, 10, -3 }, { -93471, 10, -4 } }, y { { 35, 10, -3 }, { 24681, 10, -4 }, { -26943, 10, -4 }, { 15859, 10, -4 }, { -10562, 10, -4 }, { -1092, 10, -4 }, { 1402, 10, -4 }, { -87, 10, -4 }, { -347, 10, -3 }, { 2555, 10, -4 }, { 1509, 10, -4 }, { 42719, 10, -4 }, { 18147, 10, -4 }, { 23868, 10, -4 }, { -29879, 10, -4 }, { -3634, 10, -3 }, { -34018, 10, -4 }, { 3812, 10, -4 }, { 244, 10, -3 }, { 5049, 10, -4 }, { 5964, 10, -4 }, { -11105, 10, -4 }, { 11508, 10, -4 }, { -552, 10, -3 }, { -10199, 10, -4 }, { 6935, 10, -4 }, { 4014, 10, -4 }, { -13298, 10, -4 }, { -3414, 10, -4 }, { -4658, 10, -4 }, { 12552, 10, -4 }, { -8415, 10, -4 }, { 8869, 10, -4 }, { 48589, 10, -4 }, { 43624, 10, -4 }, { 46984, 10, -4 }, { 18432, 10, -4 }, { 24201, 10, -4 }, { 7806, 10, -4 }, { 29881, 10, -4 }, { 27675, 10, -4 }, { 13553, 10, -4 }, { -24729, 10, -4 }, { -4056, 10, -3 }, { -26116, 10, -4 }, { -35563, 10, -4 }, { -32319, 10, -4 }, { -46935, 10, -4 }, { -32838, 10, -4 }, { -44685, 10, -4 }, { -28943, 10, -4 }, { 13815, 10, -4 }, { -3414, 10, -4 }, { -7634, 10, -4 }, { 9516, 10, -4 }, { -2059, 10, -4 }, { 15177, 10, -4 }, { 4005, 10, -4 } }, z { { -995, 10, -3 }, { 503, 10, -3 }, { 582, 10, -3 }, { -4336, 10, -4 }, { 2355, 10, -4 }, { -15639, 10, -4 }, { -52, 10, -2 }, { -10795, 10, -4 }, { -2478, 10, -3 }, { 14, 10, -4 }, { -5634, 10, -4 }, { 5634, 10, -4 }, { 22658, 10, -4 }, { -2211, 10, -4 }, { 23519, 10, -4 }, { -5712, 10, -4 }, { 3938, 10, -4 }, { 5242, 10, -4 }, { -329, 10, -4 }, { 10377, 10, -4 }, { -2392, 10, -3 }, { -19888, 10, -4 }, { -1071, 10, -4 }, { 3213, 10, -4 }, { -1483, 10, -3 }, { -19102, 10, -4 }, { -32626, 10, -4 }, { -2894, 10, -3 }, { -21892, 10, -4 }, { 818, 10, -3 }, { 4264, 10, -4 }, { -10078, 10, -4 }, { -13657, 10, -4 }, { 11702, 10, -4 }, { 9995, 10, -4 }, { -4437, 10, -4 }, { 27216, 10, -4 }, { 28762, 10, -4 }, { 2282, 10, -3 }, { 3736, 10, -4 }, { -12466, 10, -4 }, { -2347, 10, -4 }, { 30558, 10, -4 }, { 25879, 10, -4 }, { 24961, 10, -4 }, { -16073, 10, -4 }, { -5112, 10, -4 }, { -3008, 10, -4 }, { -6325, 10, -4 }, { 637, 10, -3 }, { 10654, 10, -4 }, { 9544, 10, -4 }, { 13365, 10, -4 }, { -4405, 10, -4 }, { -8574, 10, -4 }, { 18643, 10, -4 }, { 14419, 10, -4 }, { 6178, 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 "0001554D00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { -40674, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 15236, 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 18187935018938249452", "12616971 3 18059284380423691759", "12661589 4 15213312906619746177", "13533116 47 18334863775633374315", "13955234 65 18408882919325783899", "14178342 30 17970627608832024615", "14461889 52 18189059853751120851", "14565420 104 18339639065727241369", "146900 427 18412829092791541823", "15142526 21 18053657259447389585", "1979834 28 18040716982941239565", "20645477 70 17677058940893288543", "21049683 271 18188217490289175078", "21344244 78 18128522791402079520", "21421861 104 18340758269679426840", "23081809 10 17775560932794397213", "23559900 14 17822021886899068247", "3178227 256 18261104184882474872", "427121 178 18335418019466332894", "4340502 62 18408603694869517335", "5104073 3 18261675849477819177", "633830 44 18055905739689127300", "81228 2 16961800548410275230" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 45449, 10, -2 }, { 1496, 10, -2 }, { 474, 10, -2 }, { 188, 10, -2 }, { 523, 10, -1 }, { 111, 10, -2 }, { 15, 10, -2 }, { -707, 10, -2 }, { 42, 10, -1 }, { -982, 10, -2 }, { 21, 10, -1 }, { -193, 10, -2 }, { 43, 10, -2 }, { 4, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 787101, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 3013, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 9, 18, 7, 10, 14, 8, 12, 3, 19, 6, 2, 11, 4, 17, 15, 5, 13, 16 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "13", "1 0.76", "12 -0.08", "13 -0.08", "14 -0.08", "15 -0.08", "16 -0.08", "17 -0.08", "2 0.54", "3 0.54", "4 -0.59", "5 -0.59", "6 -0.08", "9 -0.08" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 11, 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 { "3", "1 20 hydrophobe", "3 11 18 19 hydrophobe", "3 7 8 10 hydrophobe" } } }, count { heavy-atom 20, 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 1 } } }