PC-Compounds ::= { { id { id cid 16576 }, 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 { o, n, 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, h, h } }, bonds { aid1 { 1, 1, 2, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 25 }, aid2 { 9, 11, 3, 4, 10, 5, 7, 26, 6, 8, 27, 6, 28, 29, 30, 31, 9, 32, 33, 9, 34, 35, 36, 37, 38, 39, 12, 13, 40, 14, 18, 15, 19, 16, 20, 17, 21, 17, 41, 42, 43, 44, 22, 45, 23, 46, 24, 47, 25, 48, 24, 49, 25, 50, 51, 52 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single } }, stereo { tetrahedral { center 3, above 2, top 5, bottom 7, below 26, parity any, type tetrahedral }, tetrahedral { center 4, above 2, top 6, bottom 8, below 27, parity any, 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, 46, 47, 48, 49, 50, 51, 52 }, conformers { { x { { -2448, 10, -4 }, { -42412, 10, -4 }, { -37208, 10, -4 }, { -39068, 10, -4 }, { -41224, 10, -4 }, { -42462, 10, -4 }, { -21908, 10, -4 }, { -23958, 10, -4 }, { -15501, 10, -4 }, { -56723, 10, -4 }, { 737, 10, -3 }, { 18206, 10, -4 }, { 12026, 10, -4 }, { 29092, 10, -4 }, { 18664, 10, -4 }, { 32454, 10, -4 }, { 21896, 10, -4 }, { 16793, 10, -4 }, { 9478, 10, -4 }, { 3829, 10, -3 }, { 22581, 10, -4 }, { 25938, 10, -4 }, { 13422, 10, -4 }, { 36744, 10, -4 }, { 19958, 10, -4 }, { -41146, 10, -4 }, { -44523, 10, -4 }, { -3398, 10, -3 }, { -50927, 10, -4 }, { -52758, 10, -4 }, { -3589, 10, -3 }, { -17481, 10, -4 }, { -19456, 10, -4 }, { -21874, 10, -4 }, { -20794, 10, -4 }, { -1504, 10, -3 }, { -62913, 10, -4 }, { -58702, 10, -4 }, { -60121, 10, -4 }, { 2742, 10, -4 }, { 41439, 10, -4 }, { 35264, 10, -4 }, { 12809, 10, -4 }, { 25766, 10, -4 }, { 8375, 10, -4 }, { 4329, 10, -4 }, { 46877, 10, -4 }, { 2778, 10, -3 }, { 24586, 10, -4 }, { 11368, 10, -4 }, { 43961, 10, -4 }, { 23044, 10, -4 } }, y { { 3926, 10, -4 }, { 9955, 10, -4 }, { 1147, 10, -3 }, { -405, 10, -3 }, { -1516, 10, -4 }, { -11825, 10, -4 }, { 12813, 10, -4 }, { -4303, 10, -4 }, { 656, 10, -4 }, { 12718, 10, -4 }, { 1503, 10, -4 }, { 12055, 10, -4 }, { -12905, 10, -4 }, { 11681, 10, -4 }, { -18488, 10, -4 }, { 506, 10, -4 }, { -10009, 10, -4 }, { 23331, 10, -4 }, { -20987, 10, -4 }, { 22426, 10, -4 }, { -31962, 10, -4 }, { 33847, 10, -4 }, { -34363, 10, -4 }, { 33378, 10, -4 }, { -39855, 10, -4 }, { 20337, 10, -4 }, { -7839, 10, -4 }, { -4618, 10, -4 }, { -366, 10, -4 }, { -15579, 10, -4 }, { -20434, 10, -4 }, { 14211, 10, -4 }, { 21928, 10, -4 }, { 1844, 10, -4 }, { -14465, 10, -4 }, { -7625, 10, -4 }, { 641, 10, -3 }, { 23178, 10, -4 }, { 11343, 10, -4 }, { 3183, 10, -4 }, { -4537, 10, -4 }, { 5155, 10, -4 }, { -5447, 10, -4 }, { -16398, 10, -4 }, { 24021, 10, -4 }, { -16927, 10, -4 }, { 22261, 10, -4 }, { -3639, 10, -3 }, { 42347, 10, -4 }, { -40484, 10, -4 }, { 41486, 10, -4 }, { -50266, 10, -4 } }, z { { 5809, 10, -4 }, { 6754, 10, -4 }, { -6966, 10, -4 }, { 9968, 10, -4 }, { -14045, 10, -4 }, { -2797, 10, -4 }, { -5666, 10, -4 }, { 13009, 10, -4 }, { 1196, 10, -4 }, { 7715, 10, -4 }, { -4291, 10, -4 }, { -3183, 10, -4 }, { -4332, 10, -4 }, { 578, 10, -3 }, { 6723, 10, -4 }, { 15449, 10, -4 }, { 18717, 10, -4 }, { -11602, 10, -4 }, { -15541, 10, -4 }, { 5682, 10, -4 }, { 6397, 10, -4 }, { -11437, 10, -4 }, { -15763, 10, -4 }, { -2787, 10, -4 }, { -4787, 10, -4 }, { -12059, 10, -4 }, { 18683, 10, -4 }, { -21647, 10, -4 }, { -19022, 10, -4 }, { -241, 10, -3 }, { -4399, 10, -4 }, { -15603, 10, -4 }, { -44, 10, -4 }, { 21873, 10, -4 }, { 15683, 10, -4 }, { -5993, 10, -4 }, { 1252, 10, -4 }, { 5129, 10, -4 }, { 18039, 10, -4 }, { -14122, 10, -4 }, { 11629, 10, -4 }, { 25001, 10, -4 }, { 22787, 10, -4 }, { 26763, 10, -4 }, { -18472, 10, -4 }, { -24217, 10, -4 }, { 12375, 10, -4 }, { 14858, 10, -4 }, { -18055, 10, -4 }, { -24497, 10, -4 }, { -2589, 10, -4 }, { -4936, 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 "000040C000000004" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 763646, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 30462, 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 { "10554248 39 17986950757713031613", "11421498 54 17988657301735742497", "11578080 2 16154812537035798606", "12422481 6 17980727530009563610", "12633257 1 17749658662439815568", "12707595 3 18118131268622722719", "12788726 201 17109887743057665858", "13224815 77 18409728482691098957", "133893 2 18127716875333547258", "13583140 156 17531787117823549415", "13681431 1 18196947569273626782", "14955137 171 18337945711121023514", "15238133 3 8068933795235116655", "15849732 13 18336536193254530912", "16752209 62 17767674323965276118", "17138139 8 17339812559634592511", "17492 89 18410572847729546403", "17818456 19 17485935125451746809", "1813 80 17910123412332614486", "18681886 176 18339634663781389096", "19377110 9 18342178925429989203", "20197701 30 18268144439112377184", "20739085 24 18268979917699867938", "21033648 144 17969491783424715549", "21033648 29 15502914412209981453", "21421861 104 18268440048520829201", "21524375 3 18120095236860457508", "21756936 100 17246682860064015716", "21859007 373 17096913682703087893", "21860390 5 18261104149963476054", "2255824 54 18342463603677271254", "23419403 2 17315324009179933342", "23559900 14 18339082579794318407", "23929065 36 17046531130429162848", "3060560 45 18410292523824540068", "3610482 184 16812096512798754156", "38695281 34 18339645641638208212", "394222 165 18189331432674938280", "474 4 18408885178362452433", "484985 159 14645220322409108600", "5104073 3 18114473288622647665", "59755656 520 18123468538872331788", "6287921 2 18343019947991869391", "633830 44 18271815673587601772", "6669772 16 18269003132377346548", "7364860 26 18411422774011007432", "81228 2 17259626941762204016", "8272917 22 18410013221373469313", "9709674 26 18261393326101684075", "9841814 1 18042407923975725619", "9981440 41 18265899244657590145" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 50364, 10, -2 }, { 898, 10, -2 }, { 435, 10, -2 }, { 153, 10, -2 }, { 1283, 10, -2 }, { 195, 10, -2 }, { 5, 10, -2 }, { -495, 10, -2 }, { 168, 10, -2 }, { -64, 10, -1 }, { -171, 10, -2 }, { -29, 10, -2 }, { 43, 10, -2 }, { -46, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 1103899, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2719, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.07.16" }, value ivec { 4, 9, 3, 10, 1, 5, 7, 2, 6, 8 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "29", "1 -0.56", "10 0.27", "11 0.57", "12 -0.14", "13 -0.14", "14 -0.14", "15 -0.14", "16 0.14", "17 0.14", "18 -0.15", "19 -0.15", "2 -0.81", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "3 0.27", "4 0.27", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "50 0.15", "51 0.15", "52 0.15", "9 0.28" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 38, 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 { "6", "1 1 acceptor", "1 2 cation", "6 12 14 18 20 22 24 rings", "6 13 15 19 21 23 25 rings", "7 11 12 13 14 15 16 17 rings", "8 2 3 4 5 6 7 8 9 rings" } } }, count { heavy-atom 25, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }