PC-Compounds ::= { { id { id cid 22084068 }, 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 }, element { s, o, o, o, o, o, o, o, o, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 6, 7, 7, 8, 8, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 16, 16, 17, 17, 18, 18, 21, 22, 23, 23, 24, 24, 26, 27, 27, 28, 28, 29 }, aid2 { 15, 19, 12, 16, 20, 39, 20, 21, 22, 26, 29, 25, 45, 25, 17, 21, 37, 19, 22, 38, 13, 17, 30, 14, 31, 32, 15, 18, 16, 33, 34, 35, 36, 19, 20, 23, 25, 24, 40, 26, 41, 27, 28, 42, 29, 43, 44 }, order { single, single, single, single, single, single, double, double, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, double, single, single, single, double, single, single, double, single, single } }, stereo { tetrahedral { center 12, above 2, top 13, bottom 17, below 30, parity any, type tetrahedral }, planar { left 23, ltop 21, lbottom 40, right 24, rtop 41, rbottom 26, parity opposite, 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 }, conformers { { x { { -30056, 10, -4 }, { 5986, 10, -4 }, { -50178, 10, -4 }, { -30383, 10, -4 }, { 36961, 10, -4 }, { -55099, 10, -4 }, { 75921, 10, -4 }, { -79975, 10, -4 }, { -78946, 10, -4 }, { 30599, 10, -4 }, { -52384, 10, -4 }, { 6729, 10, -4 }, { -672, 10, -3 }, { -17964, 10, -4 }, { -15951, 10, -4 }, { -2802, 10, -4 }, { 1807, 10, -3 }, { -3147, 10, -3 }, { -39145, 10, -4 }, { -36859, 10, -4 }, { 39101, 10, -4 }, { -59221, 10, -4 }, { 51437, 10, -4 }, { 60699, 10, -4 }, { -73856, 10, -4 }, { 72754, 10, -4 }, { 8254, 10, -3 }, { 92351, 10, -4 }, { 87862, 10, -4 }, { 8947, 10, -4 }, { -8088, 10, -4 }, { -6682, 10, -4 }, { 1813, 10, -4 }, { -3821, 10, -4 }, { 16424, 10, -4 }, { 18816, 10, -4 }, { 3321, 10, -3 }, { -57681, 10, -4 }, { -53364, 10, -4 }, { 52581, 10, -4 }, { 59224, 10, -4 }, { 82678, 10, -4 }, { 101545, 10, -4 }, { 91783, 10, -4 }, { -74301, 10, -4 } }, y { { -15172, 10, -4 }, { -986, 10, -4 }, { 2283, 10, -3 }, { 3342, 10, -3 }, { 15937, 10, -4 }, { -26749, 10, -4 }, { -11593, 10, -4 }, { -2622, 10, -3 }, { -3741, 10, -4 }, { 12013, 10, -4 }, { -3513, 10, -4 }, { 9703, 10, -4 }, { 17236, 10, -4 }, { 7461, 10, -4 }, { -5845, 10, -4 }, { -11659, 10, -4 }, { 18968, 10, -4 }, { 10027, 10, -4 }, { -1428, 10, -4 }, { 22888, 10, -4 }, { 11053, 10, -4 }, { -15677, 10, -4 }, { 3245, 10, -4 }, { 138, 10, -3 }, { -14301, 10, -4 }, { -611, 10, -3 }, { -8824, 10, -4 }, { -16466, 10, -4 }, { -17876, 10, -4 }, { 5338, 10, -4 }, { 22978, 10, -4 }, { 24238, 10, -4 }, { -17064, 10, -4 }, { -18488, 10, -4 }, { 22814, 10, -4 }, { 27467, 10, -4 }, { 7534, 10, -4 }, { 4696, 10, -4 }, { 31792, 10, -4 }, { -83, 10, -3 }, { 5567, 10, -4 }, { -5725, 10, -4 }, { -20446, 10, -4 }, { -22792, 10, -4 }, { -33733, 10, -4 } }, z { { -5225, 10, -4 }, { -14952, 10, -4 }, { 6673, 10, -4 }, { 3833, 10, -4 }, { 1225, 10, -3 }, { -1374, 10, -4 }, { -6404, 10, -4 }, { 4684, 10, -4 }, { 8627, 10, -4 }, { -9771, 10, -4 }, { 2308, 10, -4 }, { -5318, 10, -4 }, { -4953, 10, -4 }, { -3895, 10, -4 }, { -6923, 10, -4 }, { -10882, 10, -4 }, { -9454, 10, -4 }, { -174, 10, -4 }, { -474, 10, -4 }, { 3471, 10, -4 }, { 1203, 10, -4 }, { 1674, 10, -4 }, { -1877, 10, -4 }, { 765, 10, -3 }, { 5437, 10, -4 }, { 5617, 10, -4 }, { 14895, 10, -4 }, { 8139, 10, -4 }, { -4786, 10, -4 }, { 4522, 10, -4 }, { -14202, 10, -4 }, { 3464, 10, -4 }, { -2546, 10, -4 }, { -19371, 10, -4 }, { -19581, 10, -4 }, { -2584, 10, -4 }, { -18509, 10, -4 }, { 5111, 10, -4 }, { 9077, 10, -4 }, { -11869, 10, -4 }, { 17573, 10, -4 }, { 25253, 10, -4 }, { 12183, 10, -4 }, { -13569, 10, -4 }, { 1924, 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 "0150F9E400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 567507, 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 { 7632, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10 15 17917711344350530184", "10076449 9 11314314936754998205", "10299344 5 18187367606740231516", "10319926 262 18273206496336972632", "10533779 47 17274835631749121102", "11387372 6 18261109711904744722", "11409948 41 14635413946680047440", "11456790 92 17346885571616640723", "12592606 108 18186519904217348198", "12838863 1 18270677697382917487", "13668630 136 17386001801544280330", "13673619 4 17822005420110630092", "13947934 56 18260824899611754060", "14420673 8 18412543185482402318", "150020 25 12251908079840975778", "15064986 96 17560522781829279670", "15183329 4 17312821555560078778", "15198563 99 15719656720141370775", "1818759 1 17894635863331741930", "19427546 20 9583508820402399537", "19841028 212 17968375753610597240", "2026 5 18114739344435091938", "20982279 24 17676785261619941483", "21150785 3 12757144692888431839", "21267235 1 18334012800529781068", "21304304 249 18260831535262100262", "21315759 40 17822012000000332158", "21987483 16 17840299249124077547", "23522609 53 17898036593669828884", "23569943 247 17751910325743144658", "23576562 1 13335317431925268675", "3383291 50 18408885161325657970", "3504750 166 18272362126998985231", "406291 66 18261390087158376450", "445580 126 13470690347920529714", "4616759 239 17489317404003187659", "5104073 3 17987810605136870011", "559249 180 18408319969145528684", "9831232 110 18270405972108283942", "9896288 288 18340771421233576665", "9953998 17 17131830984634288087" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 54374, 10, -2 }, { 2807, 10, -2 }, { 276, 10, -2 }, { 107, 10, -2 }, { 3679, 10, -2 }, { 62, 10, -2 }, { -1, 10, -2 }, { -2214, 10, -2 }, { 979, 10, -2 }, { -381, 10, -2 }, { 23, 10, -2 }, { 96, 10, -2 }, { -1, 10, -2 }, { -33, 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 { 1157835, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3012, 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, 13, 27, 23, 29, 43, 34, 31, 41, 42, 49, 35, 32, 36, 53, 54, 18, 48, 5, 47, 51, 37, 30, 39, 38, 20, 28, 11, 26, 19, 46, 50, 55, 40, 10, 24, 44, 15, 2, 16, 21, 12, 8, 52, 22, 25, 33, 9, 6, 7, 45, 17, 14, 4, 3 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "38", "1 -0.08", "10 -0.73", "11 -0.49", "12 0.28", "13 0.18", "14 -0.18", "15 -0.14", "16 0.46", "17 0.3", "18 -0.09", "19 0.1", "2 -0.56", "20 0.81", "21 0.62", "22 0.63", "23 -0.14", "24 -0.11", "25 0.72", "26 0.09", "27 -0.15", "28 -0.15", "29 -0.01", "3 -0.65", "37 0.37", "38 0.37", "39 0.5", "4 -0.57", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.5", "5 -0.57", "6 -0.57", "7 -0.28", "8 -0.65", "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 { 98, 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 { "15", "1 10 donor", "1 11 donor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 8 acceptor", "1 9 acceptor", "3 3 4 20 anion", "3 8 9 25 anion", "5 1 14 15 18 19 rings", "5 7 26 27 28 29 rings", "6 2 12 13 14 15 16 rings" } } }, count { heavy-atom 29, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 8 } } }