PC-Compound ::= { id { id cid 69875265 }, 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 { p, o, o, o, o, o, o, o, n, n, n, n, n, n, 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 } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 3, 3, 4, 4, 5, 6, 7, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 19, 20, 20, 21, 21, 22, 23, 24, 26 }, aid2 { 5, 6, 7, 8, 15, 18, 16, 36, 17, 38, 20, 45, 44, 15, 22, 23, 23, 24, 21, 39, 40, 22, 26, 25, 26, 25, 42, 43, 16, 19, 17, 27, 18, 28, 20, 29, 21, 30, 31, 32, 33, 34, 35, 24, 37, 25, 41 }, order { single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single } }, stereo { tetrahedral { center 15, above 2, top 9, bottom 16, below 19, parity clockwise, type tetrahedral }, tetrahedral { center 16, above 3, top 15, bottom 17, below 27, parity clockwise, type tetrahedral }, tetrahedral { center 17, above 4, top 16, bottom 18, below 28, parity clockwise, type tetrahedral }, tetrahedral { center 18, above 2, top 17, bottom 20, below 29, parity clockwise, 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 }, conformers { { x { { -32345, 10, -4 }, { 8986, 10, -4 }, { 32582, 10, -4 }, { 29623, 10, -4 }, { -16596, 10, -4 }, { -34172, 10, -4 }, { -33513, 10, -4 }, { -4162, 10, -3 }, { 10319, 10, -4 }, { 6708, 10, -4 }, { 38847, 10, -4 }, { -9961, 10, -4 }, { -24406, 10, -4 }, { -18574, 10, -4 }, { 1739, 10, -3 }, { 19852, 10, -4 }, { 17801, 10, -4 }, { 6858, 10, -4 }, { 30073, 10, -4 }, { -7175, 10, -4 }, { 26655, 10, -4 }, { -1787, 10, -4 }, { 15024, 10, -4 }, { -3841, 10, -4 }, { -15671, 10, -4 }, { -21058, 10, -4 }, { 12285, 10, -4 }, { 15346, 10, -4 }, { 7637, 10, -4 }, { 36315, 10, -4 }, { 36199, 10, -4 }, { -8559, 10, -4 }, { -8931, 10, -4 }, { 20526, 10, -4 }, { 211, 10, -2 }, { 33124, 10, -4 }, { 24526, 10, -4 }, { 27711, 10, -4 }, { 44101, 10, -4 }, { 36407, 10, -4 }, { -28286, 10, -4 }, { -27235, 10, -4 }, { -12071, 10, -4 }, { -42388, 10, -4 }, { -43195, 10, -4 } }, y { { 22288, 10, -4 }, { 10822, 10, -4 }, { 8929, 10, -4 }, { 30105, 10, -4 }, { 22355, 10, -4 }, { 3613, 10, -3 }, { 10999, 10, -4 }, { 20535, 10, -4 }, { -10657, 10, -4 }, { -30709, 10, -4 }, { -729, 10, -3 }, { -8306, 10, -4 }, { -27829, 10, -4 }, { -46499, 10, -4 }, { 2523, 10, -4 }, { 10949, 10, -4 }, { 25244, 10, -4 }, { 23705, 10, -4 }, { -475, 10, -4 }, { 23967, 10, -4 }, { -4703, 10, -4 }, { -14825, 10, -4 }, { -20532, 10, -4 }, { -27276, 10, -4 }, { -33827, 10, -4 }, { -15621, 10, -4 }, { 8628, 10, -4 }, { 3208, 10, -3 }, { 31132, 10, -4 }, { 8515, 10, -4 }, { -8131, 10, -4 }, { 15827, 10, -4 }, { 33514, 10, -4 }, { -13773, 10, -4 }, { 312, 10, -3 }, { -336, 10, -4 }, { -19861, 10, -4 }, { 39065, 10, -4 }, { -14821, 10, -4 }, { -10605, 10, -4 }, { -11104, 10, -4 }, { -51057, 10, -4 }, { -50999, 10, -4 }, { 8615, 10, -4 }, { 38925, 10, -4 } }, z { { 1958, 10, -4 }, { 7223, 10, -4 }, { -19727, 10, -4 }, { -2977, 10, -4 }, { 5691, 10, -4 }, { -6201, 10, -4 }, { -9562, 10, -4 }, { 13624, 10, -4 }, { -4409, 10, -4 }, { -13454, 10, -4 }, { 28749, 10, -4 }, { 8751, 10, -4 }, { 6334, 10, -4 }, { -745, 10, -3 }, { -1209, 10, -4 }, { -13899, 10, -4 }, { -9272, 10, -4 }, { 1136, 10, -4 }, { 6923, 10, -4 }, { -4787, 10, -4 }, { 21185, 10, -4 }, { 348, 10, -4 }, { -12654, 10, -4 }, { -5378, 10, -4 }, { -2108, 10, -4 }, { 11167, 10, -4 }, { -21503, 10, -4 }, { -17452, 10, -4 }, { 9153, 10, -4 }, { 7603, 10, -4 }, { 1999, 10, -4 }, { -11966, 10, -4 }, { -984, 10, -3 }, { 21223, 10, -4 }, { 26449, 10, -4 }, { -22587, 10, -4 }, { -17755, 10, -4 }, { 282, 10, -4 }, { 24326, 10, -4 }, { 38073, 10, -4 }, { 17878, 10, -4 }, { -492, 10, -3 }, { -1375, 10, -3 }, { -1299, 10, -3 }, { -8844, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "042A364100000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 273612, 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 { 97079, 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 { "104564 63 18121232123114191477", "10759866 29 17822576130363040660", "11578080 2 17631743784761926128", "12035758 1 18124034525214559682", "13140716 1 18410016558600313032", "13965767 371 17983034510982383995", "14178342 30 17836076780306646809", "14787075 74 17263842486813721070", "14863182 85 18123187896544042389", "15338160 23 17837729596182231688", "17093844 170 17687747142617571280", "17492 54 17322996293659632958", "20905425 154 18050851318663052948", "21344244 78 17618755382330358970", "23419403 2 17047646606307478722", "238 59 18263072241860822141", "25222932 49 17027446735396191545", "2748010 2 18196677110682659371", "6443956 14 17616539458347023485", "7832392 63 16973943575495310870", "81228 2 17543855336492251410" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 46795, 10, -2 }, { 562, 10, -2 }, { 535, 10, -2 }, { 172, 10, -2 }, { 62, 10, -2 }, { 109, 10, -2 }, { 79, 10, -2 }, { -268, 10, -2 }, { 155, 10, -2 }, { 513, 10, -2 }, { -143, 10, -2 }, { -176, 10, -2 }, { 51, 10, -2 }, { -109, 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 { 984432, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2655, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 81, 20, 94, 93, 108, 97, 80, 54, 68, 43, 46, 86, 36, 56, 91, 62, 42, 31, 83, 73, 29, 17, 28, 78, 58, 85, 74, 34, 10, 35, 106, 21, 70, 52, 110, 57, 15, 30, 104, 100, 8, 107, 14, 96, 19, 40, 4, 82, 75, 45, 102, 95, 101, 38, 109, 98, 66, 77, 59, 13, 61, 76, 72, 84, 103, 12, 50, 79, 51, 9, 87, 16, 39, 89, 22, 44, 65, 92, 18, 32, 3, 64, 99, 2, 90, 33, 88, 67, 47, 27, 5, 71, 7, 37, 41, 69, 105, 49, 25, 6, 24, 55, 26, 23, 53, 11, 48, 60, 63 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value slist { "35", "1 1.51", "10 -0.57", "11 -0.99", "12 -0.57", "13 -0.62", "14 -0.9", "15 0.54", "16 0.28", "17 0.28", "18 0.28", "2 -0.56", "20 0.28", "21 0.27", "22 0.11", "23 0.04", "24 0.23", "25 0.41", "26 0.47", "3 -0.68", "36 0.4", "37 0.15", "38 0.4", "39 0.36", "4 -0.68", "40 0.36", "41 0.15", "42 0.4", "43 0.4", "44 0.5", "45 0.5", "5 -0.55", "6 -0.77", "7 -0.77", "8 -0.7", "9 0.05" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value fval { 7, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.05.21" }, value slist { "19", "1 11 cation", "1 11 donor", "1 14 cation", "1 14 donor", "1 2 acceptor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 4 donor", "1 6 acceptor", "1 7 acceptor", "1 8 acceptor", "3 12 13 26 cation", "3 9 10 23 cation", "3 9 12 22 cation", "4 1 6 7 8 anion", "5 2 15 16 17 18 rings", "5 9 10 22 23 24 rings", "6 12 13 22 24 25 26 rings" } } }, count { heavy-atom 26, atom-chiral 4, atom-chiral-def 4, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } }