PC-Compounds ::= { { id { id cid 40021151 }, 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 }, element { s, o, o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 14, 14, 15, 15, 16, 17, 17, 18, 18, 18, 19, 20, 21, 21, 22, 23, 23, 24, 24, 26, 26, 28, 28, 29, 29, 29, 30, 30, 31, 32, 32, 32 }, aid2 { 22, 25, 14, 15, 13, 16, 32, 27, 11, 12, 13, 23, 25, 47, 25, 27, 10, 11, 33, 34, 12, 35, 36, 37, 38, 39, 40, 14, 41, 42, 16, 17, 19, 20, 43, 19, 20, 21, 44, 45, 22, 46, 27, 24, 26, 28, 29, 30, 48, 31, 49, 50, 51, 52, 31, 53, 54, 55, 56, 57 }, order { single, single, single, single, double, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, double, single, single, single, single, double, single, single, single, double, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single } }, stereo { planar { left 21, ltop 18, lbottom 46, right 22, rtop 1, rbottom 27, 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 }, conformers { { x { { 20664, 10, -4 }, { -43484, 10, -4 }, { -62327, 10, -4 }, { -28256, 10, -4 }, { 37961, 10, -4 }, { -66233, 10, -4 }, { 44194, 10, -4 }, { 43855, 10, -4 }, { -83411, 10, -4 }, { -7159, 10, -3 }, { -77105, 10, -4 }, { -6359, 10, -3 }, { -59653, 10, -4 }, { -48582, 10, -4 }, { -30319, 10, -4 }, { -22747, 10, -4 }, { -24567, 10, -4 }, { -3672, 10, -4 }, { -9423, 10, -4 }, { -11244, 10, -4 }, { 10223, 10, -4 }, { 20956, 10, -4 }, { 57896, 10, -4 }, { 62468, 10, -4 }, { 38168, 10, -4 }, { 67021, 10, -4 }, { 34951, 10, -4 }, { 76163, 10, -4 }, { 52919, 10, -4 }, { 80716, 10, -4 }, { 85287, 10, -4 }, { -27239, 10, -4 }, { -90843, 10, -4 }, { -88323, 10, -4 }, { -65662, 10, -4 }, { -74598, 10, -4 }, { -72717, 10, -4 }, { -84113, 10, -4 }, { -67237, 10, -4 }, { -52898, 10, -4 }, { -52662, 10, -4 }, { -41032, 10, -4 }, { -30184, 10, -4 }, { -3591, 10, -4 }, { -6918, 10, -4 }, { 11655, 10, -4 }, { 3813, 10, -3 }, { 63975, 10, -4 }, { 79898, 10, -4 }, { 47074, 10, -4 }, { 46144, 10, -4 }, { 58133, 10, -4 }, { 87824, 10, -4 }, { 95949, 10, -4 }, { -32138, 10, -4 }, { -1674, 10, -3 }, { -32272, 10, -4 } }, y { { 1695, 10, -4 }, { 12144, 10, -4 }, { 1144, 10, -4 }, { 25548, 10, -4 }, { 32016, 10, -4 }, { -15795, 10, -4 }, { -10426, 10, -4 }, { 1137, 10, -3 }, { -31688, 10, -4 }, { -35846, 10, -4 }, { -22026, 10, -4 }, { -22959, 10, -4 }, { -4542, 10, -4 }, { 603, 10, -4 }, { 1536, 10, -3 }, { 22068, 10, -4 }, { 11852, 10, -4 }, { 21759, 10, -4 }, { 25265, 10, -4 }, { 15053, 10, -4 }, { 25095, 10, -4 }, { 17325, 10, -4 }, { -13264, 10, -4 }, { -26396, 10, -4 }, { 918, 10, -4 }, { -2781, 10, -4 }, { 21296, 10, -4 }, { -29045, 10, -4 }, { -37812, 10, -4 }, { -543, 10, -3 }, { -18562, 10, -4 }, { 16063, 10, -4 }, { -26461, 10, -4 }, { -40142, 10, -4 }, { -43445, 10, -4 }, { -39912, 10, -4 }, { -27308, 10, -4 }, { -14497, 10, -4 }, { -16766, 10, -4 }, { -24794, 10, -4 }, { 3137, 10, -4 }, { -7315, 10, -4 }, { 6847, 10, -4 }, { 30507, 10, -4 }, { 12304, 10, -4 }, { 34896, 10, -4 }, { -18059, 10, -4 }, { 7532, 10, -4 }, { -39215, 10, -4 }, { -38979, 10, -4 }, { -36253, 10, -4 }, { -47281, 10, -4 }, { 2715, 10, -4 }, { -20624, 10, -4 }, { 20254, 10, -4 }, { 14117, 10, -4 }, { 6722, 10, -4 } }, z { { 33, 10, -3 }, { 1153, 10, -4 }, { 14369, 10, -4 }, { 2027, 10, -3 }, { -1478, 10, -3 }, { -848, 10, -4 }, { 3688, 10, -4 }, { -604, 10, -3 }, { -3353, 10, -4 }, { -12016, 10, -4 }, { 6557, 10, -4 }, { -13288, 10, -4 }, { 3771, 10, -4 }, { -5075, 10, -4 }, { -1299, 10, -4 }, { 8305, 10, -4 }, { -13513, 10, -4 }, { -6518, 10, -4 }, { 5696, 10, -4 }, { -16123, 10, -4 }, { -9233, 10, -4 }, { -6699, 10, -4 }, { 3756, 10, -4 }, { 2637, 10, -4 }, { -861, 10, -4 }, { 4953, 10, -4 }, { -9708, 10, -4 }, { 2717, 10, -4 }, { 1333, 10, -4 }, { 5031, 10, -4 }, { 3914, 10, -4 }, { 30873, 10, -4 }, { -9494, 10, -4 }, { 1539, 10, -4 }, { -6784, 10, -4 }, { -21709, 10, -4 }, { 15093, 10, -4 }, { 10284, 10, -4 }, { -21554, 10, -4 }, { -14632, 10, -4 }, { -14913, 10, -4 }, { -5814, 10, -4 }, { -21344, 10, -4 }, { 13238, 10, -4 }, { -25713, 10, -4 }, { -13735, 10, -4 }, { 6507, 10, -4 }, { 6371, 10, -4 }, { 1869, 10, -4 }, { 10519, 10, -4 }, { -7129, 10, -4 }, { -457, 10, -4 }, { 6083, 10, -4 }, { 4005, 10, -4 }, { 39703, 10, -4 }, { 33283, 10, -4 }, { 28182, 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 "0262AC9F00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1062617, 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 { 50801, 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 { "10100884 174 18409726283563284338", "10258705 36 17913780406263381062", "10280341 67 8141798340539971846", "11135609 99 18410572924669381254", "11497681 19 18334856125864019508", "117089 54 18408326579274712071", "1200032 147 11384116345353336956", "12895837 130 8574419937956622019", "13512321 179 12966831499799149298", "1361 4 18191025797447198511", "13782708 43 17967250884016188940", "13944108 23 9007070062837132022", "14068700 675 18272091630153582449", "14671636 106 18412261740655151078", "15064981 113 14273725231675550402", "15347591 1 18409728465179999101", "15361156 5 17531822229224081524", "15475509 35 18272083954477435473", "15510800 12 17894639174914797947", "16992727 255 8214138573195133654", "16992779 147 16772085155687664824", "16993427 108 18130220558363457539", "19315092 285 18343304777359728832", "19438510 23 11671779377304211525", "19841028 212 18335136513902663746", "20028762 73 18410575067800403014", "2026 5 18187361004379290867", "208703 8 18336256912231070455", "21033648 29 15051459258229379921", "21130935 74 18269553846016641194", "21197605 99 18411980240114904230", "21585483 132 18260819414980760691", "21774942 28 8142076560310759802", "21987483 16 17985544696265901497", "23389318 12 17967540082303804126", "23522609 53 18050884210357068917", "23559900 14 15864368955779152060", "23569943 247 18340208613848182139", "24983565 74 18117547436744881850", "25025965 108 17680133089911822474", "3383291 50 18260828206641652754", "3504750 166 18267307517147967225", "406291 66 18409446994381535295", "4173938 188 18341040875382796906", "439807 62 18337673131190394319", "4461854 278 18060700611156374430", "44880568 143 16588295108035076589", "474113 269 18342165710005848655", "4756088 132 17541087676320570610", "5385378 56 12535343472999755932", "54039377 194 18409728469595447862", "5718773 13 18334856121268215661", "57303763 176 8430052971020284782", "57527295 17 16878491320282193008", "5874358 3 17168969103445230050", "5937810 71 10737284619911284359", "6691757 9 16343408570976646485", "9555976 147 17987811713313143417", "96874 4 18341048609980638191", "9896288 288 17845378743635799929", "9962374 69 18333450963205121288" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 62397, 10, -2 }, { 2726, 10, -2 }, { 468, 10, -2 }, { 156, 10, -2 }, { 113, 10, -2 }, { 244, 10, -2 }, { -85, 10, -2 }, { 3636, 10, -2 }, { -233, 10, -2 }, { -144, 10, -2 }, { 66, 10, -2 }, { -21, 10, -1 }, { -11, 10, -1 }, { -378, 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 { 1331112, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3492, 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, 119, 37, 66, 55, 58, 48, 56, 94, 51, 113, 135, 27, 62, 108, 98, 90, 68, 24, 131, 91, 11, 136, 26, 107, 71, 127, 114, 134, 12, 121, 8, 110, 44, 133, 74, 61, 128, 96, 31, 43, 72, 45, 79, 34, 84, 25, 80, 105, 32, 101, 85, 53, 13, 38, 73, 47, 23, 129, 115, 89, 81, 52, 29, 82, 9, 120, 28, 33, 97, 41, 64, 93, 88, 124, 10, 104, 116, 36, 118, 83, 102, 54, 49, 39, 75, 30, 50, 125, 17, 35, 60, 69, 70, 4, 59, 117, 5, 95, 100, 99, 112, 14, 92, 78, 57, 21, 77, 20, 130, 122, 2, 86, 126, 3, 15, 65, 109, 46, 16, 76, 106, 7, 6, 18, 67, 111, 103, 42, 123, 22, 132, 40, 63, 19, 87 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "39", "1 -0.24", "11 0.3", "12 0.3", "13 0.57", "14 0.34", "15 0.08", "16 0.08", "17 -0.15", "18 0.03", "19 -0.15", "2 -0.36", "20 -0.15", "21 -0.18", "22 0.12", "23 0.1", "24 -0.14", "25 0.64", "26 -0.15", "27 0.77", "28 -0.15", "29 0.14", "3 -0.57", "30 -0.15", "31 -0.15", "32 0.28", "4 -0.36", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.4", "48 0.15", "49 0.15", "5 -0.57", "53 0.15", "54 0.15", "6 -0.66", "7 -0.55", "8 -0.66" } }, { 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 { 92, 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 { "10", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 7 donor", "1 8 donor", "5 1 8 22 25 27 rings", "5 6 9 10 11 12 rings", "6 15 16 17 18 19 20 rings", "6 23 24 26 28 30 31 rings" } } }, count { heavy-atom 32, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }