PC-Compound ::= { id { id cid 69253023 }, 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 }, element { o, n, 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, h } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 14, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 21, 21, 22 }, aid2 { 8, 8, 9, 26, 5, 27, 28, 14, 15, 6, 8, 23, 7, 24, 25, 11, 12, 13, 15, 13, 14, 18, 16, 29, 17, 30, 31, 19, 32, 20, 34, 20, 35, 21, 33, 22, 36, 37, 22, 38, 39 }, order { double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, double, single, single, double, single, single, double, single, double, single, single, single, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 5, above 3, top 8, bottom 6, below 23, parity counterclockwise, 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 }, conformers { { x { { -13636, 10, -4 }, { -6566, 10, -4 }, { -35484, 10, -4 }, { 25676, 10, -4 }, { -29695, 10, -4 }, { -3868, 10, -3 }, { -33316, 10, -4 }, { -15874, 10, -4 }, { 6851, 10, -4 }, { 28288, 10, -4 }, { -36963, 10, -4 }, { -24717, 10, -4 }, { 14811, 10, -4 }, { 33378, 10, -4 }, { 12721, 10, -4 }, { -32009, 10, -4 }, { -19763, 10, -4 }, { 36611, 10, -4 }, { 46767, 10, -4 }, { -23408, 10, -4 }, { 49963, 10, -4 }, { 55045, 10, -4 }, { -28656, 10, -4 }, { -39927, 10, -4 }, { -4878, 10, -3 }, { -9932, 10, -4 }, { -4478, 10, -3 }, { -29899, 10, -4 }, { -43637, 10, -4 }, { -21828, 10, -4 }, { 10556, 10, -4 }, { 7552, 10, -4 }, { 32734, 10, -4 }, { -34841, 10, -4 }, { -13068, 10, -4 }, { 50989, 10, -4 }, { -19548, 10, -4 }, { 56364, 10, -4 }, { 65452, 10, -4 } }, y { { 2693, 10, -3 }, { 9044, 10, -4 }, { 3007, 10, -3 }, { 14433, 10, -4 }, { 16656, 10, -4 }, { 7549, 10, -4 }, { -6517, 10, -4 }, { 18243, 10, -4 }, { 7524, 10, -4 }, { -3347, 10, -4 }, { -16233, 10, -4 }, { -9787, 10, -4 }, { -1992, 10, -4 }, { 519, 10, -3 }, { 15416, 10, -4 }, { -29222, 10, -4 }, { -22774, 10, -4 }, { -12884, 10, -4 }, { 3844, 10, -4 }, { -32492, 10, -4 }, { -14015, 10, -4 }, { -5637, 10, -4 }, { 12552, 10, -4 }, { 11756, 10, -4 }, { 7147, 10, -4 }, { 2621, 10, -4 }, { 29456, 10, -4 }, { 35708, 10, -4 }, { -13798, 10, -4 }, { -2338, 10, -4 }, { -8425, 10, -4 }, { 23104, 10, -4 }, { -19492, 10, -4 }, { -36786, 10, -4 }, { -2532, 10, -3 }, { 10286, 10, -4 }, { -42602, 10, -4 }, { -21397, 10, -4 }, { -6449, 10, -4 } }, z { { 7245, 10, -4 }, { -6287, 10, -4 }, { -858, 10, -3 }, { 10546, 10, -4 }, { -754, 10, -3 }, { 978, 10, -4 }, { 2234, 10, -4 }, { -1146, 10, -4 }, { -2894, 10, -4 }, { -5509, 10, -4 }, { -7084, 10, -4 }, { 12718, 10, -4 }, { -9106, 10, -4 }, { 4499, 10, -4 }, { 6787, 10, -4 }, { -5921, 10, -4 }, { 13882, 10, -4 }, { -11609, 10, -4 }, { 8067, 10, -4 }, { 4562, 10, -4 }, { -7845, 10, -4 }, { 2004, 10, -4 }, { -17656, 10, -4 }, { 11054, 10, -4 }, { -332, 10, -3 }, { -13427, 10, -4 }, { -12717, 10, -4 }, { -1498, 10, -3 }, { -15308, 10, -4 }, { 20085, 10, -4 }, { -16789, 10, -4 }, { 12349, 10, -4 }, { -19332, 10, -4 }, { -13182, 10, -4 }, { 22046, 10, -4 }, { 15758, 10, -4 }, { 5467, 10, -4 }, { -1258, 10, -3 }, { 5002, 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 "0420B79F00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 621983, 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 { 40627, 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 { "11045977 3 18271803489334763492", "11370993 144 17846232011423455442", "11552529 35 17488743526803482647", "12346177 29 18334010588289262301", "12363563 72 18192438678030575107", "12500047 106 18262796263830294309", "12553582 1 18120111716713236903", "12633257 1 18059594497767198579", "12990986 174 18264773340277120114", "13402501 40 18343023285202745783", "14081887 123 18411974758860265818", "14251740 79 18339367357331789890", "14251764 30 16518246429257774027", "15042514 8 18261964050320321083", "15352361 1 18340768264021202551", "16752209 62 18113890563948367123", "167882 2 17466776083940345973", "17913733 40 17415829443984374160", "19141452 34 18343590663652330739", "20403669 9 18340207487242235175", "21133410 58 17473533033618091895", "221490 88 18342176713158120336", "23559900 14 18411693322522897592", "23728640 28 18333736810437518539", "3027735 51 18408881820094127083", "4015057 19 18058995272874078769", "4921388 177 17968103014143776689", "508706 21 18411136939411045687", "5104073 3 18201431472449945480", "5364581 5 18267854168249074984", "559249 180 18041838381643254002", "56633871 153 18123482837019381387", "574716 61 16588603013992489382", "5924683 9 18272366520718763111", "59755656 520 18264480694844593749", "602551 16 18333730217567656506", "8809292 202 18411704274715440837", "9709674 26 18339359772393060464" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 43194, 10, -2 }, { 1046, 10, -2 }, { 329, 10, -2 }, { 117, 10, -2 }, { 1027, 10, -2 }, { 41, 10, -2 }, { -11, 10, -2 }, { 315, 10, -2 }, { 65, 10, -2 }, { -455, 10, -2 }, { 1, 10, -2 }, { 3, 10, -2 }, { 21, 10, -2 }, { 141, 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 { 940838, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2329, 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, 17, 6, 19, 18, 15, 22, 30, 42, 43, 28, 37, 35, 12, 25, 29, 23, 3, 33, 39, 41, 5, 20, 38, 36, 26, 24, 2, 4, 9, 40, 34, 21, 10, 7, 11, 14, 27, 32, 31, 13, 16, 8 } } } } }, 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 -0.57", "11 -0.15", "12 -0.15", "13 -0.15", "14 0.31", "15 0.16", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.55", "20 -0.15", "21 -0.15", "22 -0.15", "26 0.37", "27 0.36", "28 0.36", "29 0.15", "3 -0.99", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.62", "5 0.33", "6 0.14", "7 -0.14", "8 0.57", "9 0.12" } }, { 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 { 5, 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 { "8", "1 1 acceptor", "1 2 donor", "1 3 cation", "1 3 donor", "1 4 acceptor", "6 10 14 18 19 21 22 rings", "6 4 9 10 13 14 15 rings", "6 7 11 12 16 17 20 rings" } } }, count { heavy-atom 22, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 5 } }