PC-Compounds ::= { { id { id cid 11976858 }, 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 }, element { o, o, o, o, 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, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 17, 17, 18, 18, 18, 19, 19, 19, 19, 20, 20, 20, 21, 21, 22, 23, 23, 23, 25, 25, 25 }, aid2 { 5, 6, 13, 44, 24, 25, 24, 6, 7, 26, 9, 27, 8, 28, 29, 10, 30, 31, 11, 32, 12, 33, 34, 13, 35, 14, 36, 37, 15, 38, 39, 40, 41, 16, 42, 43, 17, 45, 18, 46, 21, 47, 48, 20, 22, 49, 50, 23, 51, 52, 22, 53, 54, 24, 55, 56, 57, 58, 59 }, order { single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, 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, single, single, double, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 5, above 1, top 7, bottom 6, below 26, parity counterclockwise, type tetrahedral }, tetrahedral { center 6, above 1, top 9, bottom 5, below 27, parity counterclockwise, type tetrahedral }, tetrahedral { center 13, above 2, top 11, bottom 15, below 38, parity clockwise, type tetrahedral }, planar { left 9, ltop 6, lbottom 32, right 11, rtop 35, rbottom 13, parity opposite, type planar }, planar { left 16, ltop 15, lbottom 45, right 17, rtop 18, rbottom 46, parity same, type planar }, planar { left 21, ltop 18, lbottom 53, right 22, rtop 19, rbottom 54, parity same, type planar } }, 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 }, conformers { { x { { -47243, 10, -4 }, { -42585, 10, -4 }, { 58305, 10, -4 }, { 51124, 10, -4 }, { -34627, 10, -4 }, { -39354, 10, -4 }, { -2461, 10, -3 }, { -10225, 10, -4 }, { -4271, 10, -3 }, { -6908, 10, -4 }, { -36036, 10, -4 }, { 7543, 10, -4 }, { -38966, 10, -4 }, { 10978, 10, -4 }, { -27545, 10, -4 }, { -23345, 10, -4 }, { -11021, 10, -4 }, { 138, 10, -4 }, { 29345, 10, -4 }, { 36628, 10, -4 }, { 8264, 10, -4 }, { 2128, 10, -3 }, { 44623, 10, -4 }, { 51563, 10, -4 }, { 65385, 10, -4 }, { -3503, 10, -3 }, { -34816, 10, -4 }, { -25781, 10, -4 }, { -26305, 10, -4 }, { -3314, 10, -4 }, { -8824, 10, -4 }, { -51319, 10, -4 }, { -8538, 10, -4 }, { -13506, 10, -4 }, { -27457, 10, -4 }, { 14373, 10, -4 }, { 9188, 10, -4 }, { -47777, 10, -4 }, { 9703, 10, -4 }, { 21393, 10, -4 }, { 4598, 10, -4 }, { -31059, 10, -4 }, { -19413, 10, -4 }, { -4532, 10, -3 }, { -30774, 10, -4 }, { -8834, 10, -4 }, { 5986, 10, -4 }, { -355, 10, -3 }, { 36811, 10, -4 }, { 23368, 10, -4 }, { 43353, 10, -4 }, { 29328, 10, -4 }, { 3303, 10, -4 }, { 26443, 10, -4 }, { 52231, 10, -4 }, { 37886, 10, -4 }, { 70297, 10, -4 }, { 73029, 10, -4 }, { 58417, 10, -4 } }, y { { -28994, 10, -4 }, { 27157, 10, -4 }, { -15653, 10, -4 }, { 26, 10, -4 }, { -26697, 10, -4 }, { -18101, 10, -4 }, { -37398, 10, -4 }, { -32052, 10, -4 }, { -3998, 10, -4 }, { -25044, 10, -4 }, { 6637, 10, -4 }, { -20072, 10, -4 }, { 21222, 10, -4 }, { -13391, 10, -4 }, { 2956, 10, -3 }, { 24328, 10, -4 }, { 19792, 10, -4 }, { 19359, 10, -4 }, { 20292, 10, -4 }, { 14084, 10, -4 }, { 3197, 10, -3 }, { 32394, 10, -4 }, { 1571, 10, -4 }, { -4443, 10, -4 }, { -22549, 10, -4 }, { -2305, 10, -3 }, { -19686, 10, -4 }, { -45021, 10, -4 }, { -4246, 10, -3 }, { -40409, 10, -4 }, { -2503, 10, -3 }, { -2238, 10, -4 }, { -31957, 10, -4 }, { -16434, 10, -4 }, { 4722, 10, -4 }, { -28498, 10, -4 }, { -13017, 10, -4 }, { 22026, 10, -4 }, { -20354, 10, -4 }, { -10039, 10, -4 }, { -469, 10, -3 }, { 39878, 10, -4 }, { 30437, 10, -4 }, { 36319, 10, -4 }, { 24399, 10, -4 }, { 16397, 10, -4 }, { 10355, 10, -4 }, { 17781, 10, -4 }, { 23488, 10, -4 }, { 12776, 10, -4 }, { 21529, 10, -4 }, { 1149, 10, -3 }, { 41245, 10, -4 }, { 41952, 10, -4 }, { 4127, 10, -4 }, { -5983, 10, -4 }, { -31242, 10, -4 }, { -16037, 10, -4 }, { -26008, 10, -4 } }, z { { -3843, 10, -4 }, { -20852, 10, -4 }, { -5259, 10, -4 }, { -20585, 10, -4 }, { 2559, 10, -4 }, { -8802, 10, -4 }, { 403, 10, -4 }, { 597, 10, -4 }, { -6072, 10, -4 }, { 13776, 10, -4 }, { -10833, 10, -4 }, { 13948, 10, -4 }, { -8346, 10, -4 }, { 27167, 10, -4 }, { -2341, 10, -4 }, { 11134, 10, -4 }, { 1387, 10, -3 }, { 3845, 10, -4 }, { 11066, 10, -4 }, { -889, 10, -4 }, { 4126, 10, -4 }, { 7343, 10, -4 }, { 2806, 10, -4 }, { -9206, 10, -4 }, { -15612, 10, -4 }, { 12734, 10, -4 }, { -18538, 10, -4 }, { 8197, 10, -4 }, { -9183, 10, -4 }, { -1023, 10, -4 }, { -7714, 10, -4 }, { 332, 10, -4 }, { 22133, 10, -4 }, { 15322, 10, -4 }, { -17274, 10, -4 }, { 1235, 10, -3 }, { 5732, 10, -4 }, { -1848, 10, -4 }, { 35518, 10, -4 }, { 27137, 10, -4 }, { 28965, 10, -4 }, { -976, 10, -4 }, { -9598, 10, -4 }, { -19076, 10, -4 }, { 19068, 10, -4 }, { 2396, 10, -3 }, { 5816, 10, -4 }, { -6344, 10, -4 }, { 18458, 10, -4 }, { 16299, 10, -4 }, { -5351, 10, -4 }, { -867, 10, -3 }, { 137, 10, -3 }, { 7064, 10, -4 }, { 10263, 10, -4 }, { 6995, 10, -4 }, { -11162, 10, -4 }, { -19957, 10, -4 }, { -23306, 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 "00B6C09A00000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 186868, 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 { 35522, 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 { "14117953 113 17616503200374716833", "14251740 79 18409733962678939691", "14251757 17 18267579281134173010", "14251757 5 18409168826614142547", "14289585 56 17240761718900778948", "14295343 760 18271232843248776658", "14931854 50 18337375068728259679", "17627616 140 17976260136423799498", "17909252 39 18127134306212136960", "17977149 70 18189604102562639409", "19311894 1 18342178825881149033", "22393880 68 18335408058936617521", "23379529 103 18339922744032795629", "23559900 14 18272359884720406432", "24941158 1 16772089557506695384", "437795 70 18410863153016332926", "463206 1 18267303140718451152", "474144 1 17752466694883320082", "5365585 94 18339642368656980709" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 49101, 10, -2 }, { 1258, 10, -2 }, { 56, 10, -1 }, { 183, 10, -2 }, { 1566, 10, -2 }, { 59, 10, -2 }, { -3, 10, -1 }, { 561, 10, -2 }, { 883, 10, -2 }, { -391, 10, -2 }, { -53, 10, -2 }, { 85, 10, -2 }, { 23, 10, -2 }, { 221, 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 { 940155, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2997, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 16, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 2, 120, 35, 52, 43, 66, 125, 40, 11, 68, 23, 109, 82, 142, 8, 74, 37, 123, 115, 144, 28, 112, 26, 53, 130, 25, 135, 48, 116, 81, 121, 34, 117, 93, 101, 97, 108, 47, 59, 89, 24, 19, 129, 33, 31, 58, 27, 5, 36, 104, 122, 9, 84, 14, 39, 75, 136, 99, 69, 57, 132, 72, 148, 92, 7, 126, 67, 54, 78, 10, 87, 114, 55, 79, 3, 111, 124, 56, 119, 64, 105, 1, 62, 45, 113, 133, 85, 21, 86, 49, 96, 29, 30, 77, 138, 131, 98, 13, 50, 42, 4, 51, 107, 61, 70, 76, 73, 110, 6, 143, 44, 63, 137, 139, 32, 80, 95, 145, 103, 141, 12, 83, 134, 88, 102, 38, 147, 15, 41, 17, 128, 140, 65, 118, 20, 149, 94, 91, 106, 127, 71, 100, 60, 16, 90, 46, 22, 146, 18 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "29", "1 -0.3", "11 -0.29", "13 0.42", "15 0.14", "16 -0.29", "17 -0.29", "18 0.28", "19 0.14", "2 -0.68", "21 -0.29", "22 -0.29", "23 0.06", "24 0.66", "25 0.28", "26 0.1", "27 0.1", "3 -0.43", "32 0.15", "35 0.15", "4 -0.57", "44 0.4", "45 0.15", "46 0.15", "5 -0.05", "53 0.15", "54 0.15", "6 0.09", "7 0.09", "9 -0.19" } }, { 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 { 156, 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 { "7", "1 1 acceptor", "1 14 hydrophobe", "1 2 acceptor", "1 2 donor", "1 4 acceptor", "4 19 20 22 23 hydrophobe", "4 7 8 10 12 hydrophobe" } } }, count { heavy-atom 25, atom-chiral 3, atom-chiral-def 3, atom-chiral-undef 0, bond-chiral 3, bond-chiral-def 3, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }