PC-Compounds ::= { { id { id cid 4801872 }, 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 }, element { s, 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, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 12, 13, 13, 13, 14, 14, 15, 16, 16, 17, 18, 19, 19, 20, 21, 21, 22, 22, 23, 23, 23, 24, 24, 25, 28, 28, 28, 29, 29, 29, 30, 30, 30 }, aid2 { 11, 14, 18, 23, 17, 29, 26, 52, 26, 27, 11, 15, 27, 28, 45, 11, 12, 13, 12, 16, 19, 31, 26, 32, 33, 15, 21, 22, 17, 34, 18, 20, 20, 35, 36, 24, 37, 25, 38, 27, 39, 40, 25, 41, 42, 30, 43, 44, 46, 47, 48, 49, 50, 51 }, order { single, single, single, single, single, single, single, single, double, double, double, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, double, double, single, single, double, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single } }, stereo { planar { left 9, ltop 11, lbottom 13, right 12, rtop 10, rbottom 31, parity any, 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 }, conformers { { x { { -46323, 10, -4 }, { 44103, 10, -4 }, { 29911, 10, -4 }, { -24459, 10, -4 }, { -24169, 10, -4 }, { 69969, 10, -4 }, { -38803, 10, -4 }, { 73953, 10, -4 }, { -21057, 10, -4 }, { 3536, 10, -4 }, { -34505, 10, -4 }, { -1083, 10, -3 }, { -17035, 10, -4 }, { -58506, 10, -4 }, { -52552, 10, -4 }, { 10036, 10, -4 }, { 23665, 10, -4 }, { 30793, 10, -4 }, { 10663, 10, -4 }, { 24292, 10, -4 }, { -72335, 10, -4 }, { -60752, 10, -4 }, { 51966, 10, -4 }, { -80221, 10, -4 }, { -74527, 10, -4 }, { -22299, 10, -4 }, { 66154, 10, -4 }, { 8789, 10, -3 }, { 21915, 10, -4 }, { 89525, 10, -4 }, { -12982, 10, -4 }, { -21111, 10, -4 }, { -627, 10, -3 }, { 3995, 10, -4 }, { 571, 10, -3 }, { 29381, 10, -4 }, { -7685, 10, -3 }, { -56408, 10, -4 }, { 4808, 10, -3 }, { 52225, 10, -4 }, { -90948, 10, -4 }, { -8082, 10, -3 }, { 92748, 10, -4 }, { 92465, 10, -4 }, { 69764, 10, -4 }, { 28492, 10, -4 }, { 14077, 10, -4 }, { 17924, 10, -4 }, { 100131, 10, -4 }, { 85103, 10, -4 }, { 84631, 10, -4 }, { -27756, 10, -4 } }, y { { -9217, 10, -4 }, { -6392, 10, -4 }, { -3697, 10, -4 }, { -38776, 10, -4 }, { -21074, 10, -4 }, { -734, 10, -4 }, { 11926, 10, -4 }, { 6275, 10, -4 }, { -355, 10, -3 }, { 2416, 10, -4 }, { 779, 10, -4 }, { 5527, 10, -4 }, { -18354, 10, -4 }, { 2178, 10, -4 }, { 12871, 10, -4 }, { 801, 10, -4 }, { -2156, 10, -4 }, { -3493, 10, -4 }, { 1077, 10, -4 }, { -1876, 10, -4 }, { 1691, 10, -4 }, { 23437, 10, -4 }, { -1422, 10, -4 }, { 12275, 10, -4 }, { 23017, 10, -4 }, { -25734, 10, -4 }, { 1307, 10, -4 }, { 9733, 10, -4 }, { -2169, 10, -4 }, { 23334, 10, -4 }, { 16199, 10, -4 }, { -22878, 10, -4 }, { -2022, 10, -3 }, { 196, 10, -3 }, { 224, 10, -3 }, { -3127, 10, -4 }, { -6664, 10, -4 }, { 31878, 10, -4 }, { 8115, 10, -4 }, { -8895, 10, -4 }, { 12094, 10, -4 }, { 31159, 10, -4 }, { 2056, 10, -4 }, { 9657, 10, -4 }, { 7655, 10, -4 }, { -3738, 10, -4 }, { -9801, 10, -4 }, { 7995, 10, -4 }, { 25877, 10, -4 }, { 23546, 10, -4 }, { 31111, 10, -4 }, { -43887, 10, -4 } }, z { { 7872, 10, -4 }, { 2321, 10, -4 }, { 26059, 10, -4 }, { -7605, 10, -4 }, { -21883, 10, -4 }, { 7525, 10, -4 }, { -4841, 10, -4 }, { -14295, 10, -4 }, { 912, 10, -4 }, { 1498, 10, -4 }, { 596, 10, -4 }, { 116, 10, -3 }, { 1358, 10, -4 }, { 3508, 10, -4 }, { -3252, 10, -4 }, { 13733, 10, -4 }, { 14054, 10, -4 }, { 2139, 10, -4 }, { -10417, 10, -4 }, { -10096, 10, -4 }, { 5896, 10, -4 }, { -7773, 10, -4 }, { -849, 10, -3 }, { 1316, 10, -4 }, { -5431, 10, -4 }, { -10745, 10, -4 }, { -3968, 10, -4 }, { -12693, 10, -4 }, { 37771, 10, -4 }, { -6228, 10, -4 }, { 1038, 10, -4 }, { 10481, 10, -4 }, { 1599, 10, -4 }, { 22676, 10, -4 }, { -20027, 10, -4 }, { -19607, 10, -4 }, { 11156, 10, -4 }, { -13054, 10, -4 }, { -12302, 10, -4 }, { -16501, 10, -4 }, { 3059, 10, -4 }, { -892, 10, -3 }, { -658, 10, -3 }, { -22634, 10, -4 }, { -23447, 10, -4 }, { 46385, 10, -4 }, { 38334, 10, -4 }, { 38639, 10, -4 }, { -5321, 10, -4 }, { 3785, 10, -4 }, { -12186, 10, -4 }, { -15302, 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 "0049455000000006" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 841404, 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 { 55964, 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 { "10369192 42 18410010997466770445", "10674148 151 18259985955882343842", "10904742 90 17894632543432726978", "11135926 11 16370716054928762274", "11315181 36 17989215866537778689", "11578821 258 18408608080296183260", "12166972 35 12679172812962350778", "12236239 1 17748827380447050113", "12539765 74 17677064499198167518", "12645989 146 14620792708349506289", "13073987 5 12324505533750577020", "13540713 4 17058634386259039770", "14251764 18 17603586314166008777", "14849402 71 16805897280992801852", "15183329 4 16128653020775227135", "15419008 47 17632570518616849417", "15461852 350 18202561800605103279", "15849732 13 18260270728866085965", "16994733 274 18261391196220073696", "1813 80 12252473173025594251", "18681886 176 18408884049424590985", "19315958 150 18340494387358668670", "20505436 4 18113333106963368274", "20721686 146 17969499313193424077", "21033648 29 18130490969504726129", "21267235 1 14764628612108611017", "21756936 100 17894633686062871603", "21792961 116 17203339871383709934", "22224240 67 15863792807337878352", "23559900 14 17561073743774109754", "23569943 247 12893979946580597548", "23576562 1 16414620709398298488", "249057 3 18272371996738742420", "335352 9 18202281416381481693", "4015057 19 15769483331405583491", "4073 2 17240773877626113867", "4093350 32 17968095288289116850", "44802255 64 18413393137724780119", "5265222 85 18270684293882666446", "5758199 1 16805326595818707792", "58083652 198 15410897392874203674", "6086070 43 16558743542104419670", "6669772 16 17988085483287285087" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 58193, 10, -2 }, { 2514, 10, -2 }, { 23, 10, -1 }, { 191, 10, -2 }, { 2548, 10, -2 }, { 7, 10, -1 }, { -162, 10, -2 }, { -1962, 10, -2 }, { 431, 10, -2 }, { -269, 10, -2 }, { 112, 10, -2 }, { 204, 10, -2 }, { 112, 10, -2 }, { -162, 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 { 1230922, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3276, 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 { 6, 89, 94, 52, 71, 33, 90, 53, 25, 60, 62, 78, 45, 93, 68, 85, 41, 83, 58, 49, 65, 59, 7, 30, 14, 86, 80, 51, 73, 15, 55, 35, 92, 23, 74, 17, 91, 10, 29, 37, 69, 44, 28, 88, 42, 57, 47, 79, 56, 63, 18, 20, 36, 50, 82, 84, 40, 48, 43, 75, 21, 11, 87, 9, 72, 77, 34, 22, 54, 46, 16, 95, 3, 61, 38, 19, 66, 4, 26, 13, 70, 2, 12, 32, 81, 64, 76, 27, 67, 5, 24, 39, 1, 8, 31 } } } } }, 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 -0.08", "10 0.03", "11 0.33", "12 -0.18", "13 0.2", "14 0.04", "15 0.23", "16 -0.15", "17 0.08", "18 0.08", "19 -0.15", "2 -0.36", "20 -0.15", "21 -0.15", "22 -0.15", "23 0.34", "24 -0.15", "25 -0.15", "26 0.66", "27 0.57", "28 0.3", "29 0.28", "3 -0.36", "31 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "4 -0.65", "41 0.15", "42 0.15", "45 0.37", "5 -0.57", "52 0.5", "6 -0.57", "7 -0.57", "8 -0.73", "9 -0.09" } }, { 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 { 1, 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 { "11", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 8 donor", "3 4 5 26 anion", "5 1 7 11 14 15 rings", "6 10 16 17 18 19 20 rings", "6 14 15 21 22 24 25 rings" } } }, count { heavy-atom 30, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers 2 } } }