PC-Compounds ::= { { id { id cid 24979313 }, 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 }, element { o, o, o, o, o, 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, 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, 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, 17, 17, 19, 19, 19, 20, 20, 20, 21, 21, 21, 22, 22, 24, 24, 24, 27, 27, 28, 28, 28, 29, 29, 30, 30, 31, 32, 32, 32 }, aid2 { 13, 26, 16, 23, 25, 26, 10, 15, 16, 18, 19, 25, 23, 25, 52, 18, 56, 57, 11, 33, 34, 12, 35, 36, 20, 21, 37, 14, 17, 38, 16, 39, 40, 18, 23, 22, 27, 24, 41, 42, 43, 44, 45, 46, 47, 48, 26, 29, 28, 49, 50, 30, 51, 32, 53, 54, 31, 55, 31, 58, 59, 60, 61, 62 }, order { single, single, double, 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, double, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 13, above 1, top 14, bottom 17, below 38, parity any, 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, 54, 55, 56, 57, 58, 59, 60, 61, 62 }, conformers { { x { { -17332, 10, -4 }, { 15505, 10, -4 }, { 26597, 10, -4 }, { 5694, 10, -4 }, { -36853, 10, -4 }, { 19133, 10, -4 }, { 4612, 10, -4 }, { 16055, 10, -4 }, { 3872, 10, -4 }, { 31962, 10, -4 }, { 43675, 10, -4 }, { 5746, 10, -3 }, { -12995, 10, -4 }, { -1642, 10, -4 }, { 15344, 10, -4 }, { 11758, 10, -4 }, { -25374, 10, -4 }, { 798, 10, -3 }, { -3354, 10, -4 }, { 60581, 10, -4 }, { 68668, 10, -4 }, { -35653, 10, -4 }, { 19912, 10, -4 }, { -18165, 10, -4 }, { 8519, 10, -4 }, { -30581, 10, -4 }, { -2764, 10, -3 }, { -26566, 10, -4 }, { -48472, 10, -4 }, { -40501, 10, -4 }, { -5085, 10, -3 }, { -41349, 10, -4 }, { 31533, 10, -4 }, { 33313, 10, -4 }, { 44344, 10, -4 }, { 41798, 10, -4 }, { 57113, 10, -4 }, { -10192, 10, -4 }, { -3042, 10, -4 }, { -118, 10, -3 }, { 779, 10, -4 }, { -2285, 10, -4 }, { 70748, 10, -4 }, { 53835, 10, -4 }, { 59844, 10, -4 }, { 78283, 10, -4 }, { 66668, 10, -4 }, { 69632, 10, -4 }, { -19695, 10, -4 }, { -21863, 10, -4 }, { -19671, 10, -4 }, { 19008, 10, -4 }, { -25159, 10, -4 }, { -23208, 10, -4 }, { -56423, 10, -4 }, { 6788, 10, -4 }, { -1476, 10, -4 }, { -42519, 10, -4 }, { -60776, 10, -4 }, { -4314, 10, -3 }, { -47173, 10, -4 }, { -45068, 10, -4 } }, y { { -29662, 10, -4 }, { -31005, 10, -4 }, { 1133, 10, -4 }, { 41333, 10, -4 }, { -42082, 10, -4 }, { -8115, 10, -4 }, { 25587, 10, -4 }, { 21262, 10, -4 }, { 8755, 10, -4 }, { -9015, 10, -4 }, { -11182, 10, -4 }, { -12504, 10, -4 }, { -16685, 10, -4 }, { -18666, 10, -4 }, { 4521, 10, -4 }, { -198, 10, -2 }, { -11269, 10, -4 }, { 12828, 10, -4 }, { 34537, 10, -4 }, { 245, 10, -4 }, { -1523, 10, -3 }, { -20364, 10, -4 }, { 8596, 10, -4 }, { 309, 10, -2 }, { 30218, 10, -4 }, { -32109, 10, -4 }, { 834, 10, -4 }, { 40395, 10, -4 }, { -18012, 10, -4 }, { 3517, 10, -4 }, { -5853, 10, -4 }, { 36893, 10, -4 }, { -17345, 10, -4 }, { 99, 10, -4 }, { -2814, 10, -4 }, { -20151, 10, -4 }, { -20921, 10, -4 }, { -10906, 10, -4 }, { -27886, 10, -4 }, { -10557, 10, -4 }, { 34678, 10, -4 }, { 44822, 10, -4 }, { -135, 10, -4 }, { 1482, 10, -4 }, { 9158, 10, -4 }, { -16438, 10, -4 }, { -24422, 10, -4 }, { -7025, 10, -4 }, { 20644, 10, -4 }, { 31196, 10, -4 }, { 8059, 10, -4 }, { 24374, 10, -4 }, { 50717, 10, -4 }, { 39921, 10, -4 }, { -25271, 10, -4 }, { -299, 10, -4 }, { 14854, 10, -4 }, { 12942, 10, -4 }, { -3589, 10, -4 }, { 26716, 10, -4 }, { 43779, 10, -4 }, { 37592, 10, -4 } }, z { { 7831, 10, -4 }, { 3799, 10, -4 }, { -2218, 10, -3 }, { -15948, 10, -4 }, { 8312, 10, -4 }, { 2386, 10, -4 }, { 128, 10, -3 }, { -18883, 10, -4 }, { 18748, 10, -4 }, { 9371, 10, -4 }, { -181, 10, -4 }, { 6597, 10, -4 }, { 2939, 10, -4 }, { -6947, 10, -4 }, { -1538, 10, -4 }, { 156, 10, -4 }, { -309, 10, -3 }, { 6208, 10, -4 }, { 97, 10, -2 }, { 1448, 10, -3 }, { -3443, 10, -4 }, { -1563, 10, -4 }, { -15069, 10, -4 }, { 9674, 10, -4 }, { -11395, 10, -4 }, { 5347, 10, -4 }, { -9403, 10, -4 }, { 18245, 10, -4 }, { -6187, 10, -4 }, { -14197, 10, -4 }, { -126, 10, -2 }, { 17549, 10, -4 }, { 16492, 10, -4 }, { 15301, 10, -4 }, { -7196, 10, -4 }, { -6221, 10, -4 }, { 13628, 10, -4 }, { 11738, 10, -4 }, { -12743, 10, -4 }, { -14278, 10, -4 }, { 19855, 10, -4 }, { 6048, 10, -4 }, { 1855, 10, -3 }, { 23004, 10, -4 }, { 8157, 10, -4 }, { 1657, 10, -4 }, { -9046, 10, -4 }, { -10635, 10, -4 }, { 13197, 10, -4 }, { -654, 10, -4 }, { -10739, 10, -4 }, { -28094, 10, -4 }, { 14833, 10, -4 }, { 28668, 10, -4 }, { -4928, 10, -4 }, { 22228, 10, -4 }, { 24758, 10, -4 }, { -19216, 10, -4 }, { -16393, 10, -4 }, { 21161, 10, -4 }, { 2375, 10, -3 }, { 7276, 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 "017D277100000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 945722, 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 { 60986, 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 { "11115154 58 17772722002235210589", "11513181 2 17772746074435310247", "11646440 116 18411982476895748523", "12166972 35 18335976575288662103", "12403259 226 18047467005036248287", "12788726 201 18271257100284988948", "13009979 54 18337116760077142722", "13140716 1 18268149928043671491", "14004853 49 17690302416442136060", "140371 6 18410296904016403350", "14068700 675 18342164596527604325", "14114211 68 17176326222775933045", "14866123 147 17474382479005601579", "14955137 171 18339921640495368762", "15238133 3 18408324380356399919", "20642791 13 18271804566954699967", "21033648 29 18058709425356845898", "21236236 1 18201152140461415976", "23559900 14 18116419535403559223", "238 59 17337574005805333599", "24893992 56 18408316697772899375", "27425 322 15550815529511379041", "350125 39 18116151267171845239", "469060 322 17969218941669639436", "46939830 39 17748823007854177140" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 60927, 10, -2 }, { 1108, 10, -2 }, { 553, 10, -2 }, { 171, 10, -2 }, { 1281, 10, -2 }, { 331, 10, -2 }, { -32, 10, -2 }, { -613, 10, -2 }, { 102, 10, -2 }, { -651, 10, -2 }, { 184, 10, -2 }, { -15, 10, -2 }, { 139, 10, -2 }, { -177, 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 { 1284059, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3405, 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, 102, 64, 72, 97, 87, 10, 101, 118, 43, 25, 2, 117, 116, 67, 76, 28, 60, 39, 51, 82, 109, 56, 62, 115, 85, 75, 59, 47, 33, 113, 107, 16, 104, 44, 4, 89, 23, 79, 48, 105, 80, 31, 98, 96, 78, 24, 120, 53, 55, 110, 95, 42, 58, 94, 61, 14, 108, 3, 65, 68, 99, 50, 29, 46, 73, 18, 9, 49, 8, 100, 69, 112, 119, 70, 57, 15, 83, 71, 103, 45, 37, 93, 92, 21, 7, 19, 91, 90, 5, 84, 26, 88, 32, 13, 38, 12, 111, 35, 36, 52, 41, 22, 66, 6, 54, 30, 74, 86, 63, 20, 34, 17, 106, 11, 77, 81, 27, 114, 40 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "32", "1 -0.43", "10 0.3", "13 0.42", "14 0.06", "15 0.12", "16 0.57", "17 -0.14", "18 0.21", "19 0.3", "2 -0.57", "22 0.09", "23 0.62", "25 0.69", "26 0.63", "27 -0.15", "29 -0.15", "3 -0.57", "30 -0.15", "31 -0.15", "4 -0.57", "5 -0.57", "51 0.15", "52 0.37", "55 0.15", "56 0.4", "57 0.4", "58 0.15", "59 0.15", "6 -0.47", "7 -0.47", "8 -0.49", "9 -0.9" } }, { 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 { 104, 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 { "12", "1 2 acceptor", "1 3 acceptor", "1 32 hydrophobe", "1 4 acceptor", "1 5 acceptor", "1 8 donor", "1 9 cation", "1 9 donor", "3 12 20 21 hydrophobe", "5 1 13 17 22 26 rings", "6 17 22 27 29 30 31 rings", "6 7 8 15 18 23 25 rings" } } }, count { heavy-atom 32, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 8 } } }