PC-Compounds ::= { { id { id cid 7437806 }, 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 }, element { s, s, o, o, o, o, n, n, n, 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 }, charge { { aid 7, value 1 } } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 3, 4, 7, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 15, 16, 17, 18, 18, 19, 20, 21, 21, 22, 22, 23, 23, 24, 25, 26, 26, 27, 27, 28 }, aid2 { 5, 6, 9, 25, 25, 28, 17, 19, 10, 11, 14, 29, 12, 13, 15, 16, 41, 12, 30, 31, 13, 32, 33, 34, 35, 36, 37, 38, 39, 40, 16, 17, 19, 18, 20, 21, 20, 22, 23, 42, 24, 43, 24, 44, 45, 26, 27, 46, 28, 47, 48 }, order { double, double, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, double, single, single, single, single, double, single, single, double, single, single, double, single, single } }, 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 }, conformers { { x { { -12596, 10, -4 }, { -38602, 10, -4 }, { 2407, 10, -3 }, { 15368, 10, -4 }, { -11577, 10, -4 }, { -7686, 10, -4 }, { -25608, 10, -4 }, { -1437, 10, -4 }, { -6385, 10, -4 }, { -14333, 10, -4 }, { -25665, 10, -4 }, { -95, 10, -3 }, { -12163, 10, -4 }, { -2655, 10, -3 }, { 8238, 10, -4 }, { 6658, 10, -4 }, { 2201, 10, -3 }, { 33199, 10, -4 }, { 17493, 10, -4 }, { 3104, 10, -3 }, { 46137, 10, -4 }, { 41757, 10, -4 }, { 56808, 10, -4 }, { 5462, 10, -3 }, { -30291, 10, -4 }, { -38223, 10, -4 }, { -51856, 10, -4 }, { -53477, 10, -4 }, { -34282, 10, -4 }, { -16501, 10, -4 }, { -14651, 10, -4 }, { -33757, 10, -4 }, { -28155, 10, -4 }, { 1648, 10, -4 }, { 6821, 10, -4 }, { -12268, 10, -4 }, { -10357, 10, -4 }, { -17631, 10, -4 }, { -2744, 10, -3 }, { -35536, 10, -4 }, { -12908, 10, -4 }, { 48124, 10, -4 }, { 40292, 10, -4 }, { 66831, 10, -4 }, { 62938, 10, -4 }, { -34694, 10, -4 }, { -60056, 10, -4 }, { -62684, 10, -4 } }, y { { 21024, 10, -4 }, { 2114, 10, -3 }, { -24859, 10, -4 }, { 25676, 10, -4 }, { 3366, 10, -3 }, { 19462, 10, -4 }, { -3264, 10, -3 }, { -18223, 10, -4 }, { 8449, 10, -4 }, { -32911, 10, -4 }, { -19809, 10, -4 }, { -30529, 10, -4 }, { -17562, 10, -4 }, { -45055, 10, -4 }, { -8637, 10, -4 }, { 4139, 10, -4 }, { -13275, 10, -4 }, { -3646, 10, -4 }, { 14128, 10, -4 }, { 9558, 10, -4 }, { -7866, 10, -4 }, { 18543, 10, -4 }, { 1105, 10, -4 }, { 14286, 10, -4 }, { 18351, 10, -4 }, { 14534, 10, -4 }, { 13809, 10, -4 }, { 17149, 10, -4 }, { -32532, 10, -4 }, { -24987, 10, -4 }, { -42558, 10, -4 }, { -20479, 10, -4 }, { -11883, 10, -4 }, { -38975, 10, -4 }, { -29934, 10, -4 }, { -7928, 10, -4 }, { -25135, 10, -4 }, { -45932, 10, -4 }, { -53628, 10, -4 }, { -44251, 10, -4 }, { 791, 10, -4 }, { -18088, 10, -4 }, { 2887, 10, -3 }, { -2196, 10, -4 }, { 21253, 10, -4 }, { 12306, 10, -4 }, { 10971, 10, -4 }, { 17433, 10, -4 } }, z { { -1713, 10, -4 }, { 11644, 10, -4 }, { -6227, 10, -4 }, { 8948, 10, -4 }, { 5328, 10, -4 }, { -15269, 10, -4 }, { 4696, 10, -4 }, { -22, 10, -4 }, { 7921, 10, -4 }, { 14743, 10, -4 }, { -3272, 10, -4 }, { 7876, 10, -4 }, { -995, 10, -3 }, { -3742, 10, -4 }, { 864, 10, -4 }, { 4569, 10, -4 }, { -2732, 10, -4 }, { -1995, 10, -4 }, { 5464, 10, -4 }, { 1956, 10, -4 }, { -5307, 10, -4 }, { 2604, 10, -4 }, { -4653, 10, -4 }, { -705, 10, -4 }, { -2896, 10, -4 }, { -1318, 10, -3 }, { -9106, 10, -4 }, { 4159, 10, -4 }, { 10231, 10, -4 }, { 22, 10, -1 }, { 19906, 10, -4 }, { -10617, 10, -4 }, { 3832, 10, -4 }, { 1391, 10, -4 }, { 15599, 10, -4 }, { -15157, 10, -4 }, { -17671, 10, -4 }, { -9974, 10, -4 }, { 2982, 10, -4 }, { -9915, 10, -4 }, { 9956, 10, -4 }, { -8418, 10, -4 }, { 5654, 10, -4 }, { -7226, 10, -4 }, { -202, 10, -4 }, { -23164, 10, -4 }, { -15574, 10, -4 }, { 9814, 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 "00717DEE00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 799301, 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 { 6094, 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 { "10119406 146 18197509424427723726", "10688039 33 17900546979787725859", "108634 29 18342464712037017350", "1100329 8 18120932811697944122", "11014199 57 17688317098005907715", "12156800 1 18120123759769783431", "12236239 1 17417810582747516305", "12293681 25 17701847447752750374", "12788726 201 18118111713341219050", "13140716 1 18340475781365195976", "13402501 40 18411140246952016617", "13540713 4 18200598133178673936", "13583140 156 17240205408587157520", "13692114 37 18200855349579015287", "138480 1 17113819588137958707", "13911987 19 18261664879751706437", "140371 6 17468476370618179856", "14363568 33 16821664530826468865", "14765038 42 18200610102888765241", "14787075 74 18272647892320872293", "14790565 3 18196096547095023329", "14866123 147 18409446994355200842", "14931854 50 18195500745780248535", "16728300 4 16811492455243084162", "17138139 8 17913454044444932445", "17357779 13 18123740113479601750", "19591789 44 18122343480277353571", "20028762 73 17911793583464738199", "20587220 17 17337629686104959481", "20642791 13 18265611181174978310", "21033648 29 18263347136357603333", "21041028 32 17904205080816817735", "21236236 1 18339923822179817476", "21279426 13 18412549795221241502", "21360443 126 18261386776281592141", "21796203 349 17185906903492384139", "22182313 1 18059592320904529638", "23227448 37 18409450306054106204", "23558518 356 18045218494877056352", "23559900 14 18342739586218809774", "3052486 1 18260266390585217042", "335352 9 18340208493271683686", "3380486 145 18265633137200848433", "3383291 50 18122623843412533722", "350125 39 18339086007294012003", "392239 28 18339370665242422377", "4058900 60 18118967992971995949", "469060 322 16877940568721344191", "5104073 3 18339071688369056360", "5171179 24 17699558453016112968", "5486654 2 18410295778930274189", "59755656 520 18187642483956475494", "70251023 43 17481969543355643639" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 54551, 10, -2 }, { 1037, 10, -2 }, { 48, 10, -1 }, { 109, 10, -2 }, { 476, 10, -2 }, { 469, 10, -2 }, { 1, 10, -2 }, { -604, 10, -2 }, { 152, 10, -2 }, { -461, 10, -2 }, { -72, 10, -2 }, { -77, 10, -2 }, { -3, 10, -2 }, { 5, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1161596, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3041, 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 "2012.02.08" }, value ivec { 1, 24, 19, 14, 30, 29, 22, 10, 2, 9, 27, 23, 25, 11, 15, 26, 17, 6, 21, 13, 8, 4, 18, 7, 5, 28, 12, 16, 20, 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 { "37", "1 1.5", "10 0.5", "11 0.5", "12 0.37", "13 0.37", "14 0.5", "15 0.11", "16 0.21", "17 0.47", "18 0.09", "19 0.47", "2 -0.08", "20 0.09", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.02", "26 -0.15", "27 -0.15", "28 -0.11", "29 0.45", "3 -0.57", "4 -0.57", "41 0.42", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "5 -0.65", "6 -0.65", "7 -0.96", "8 -0.84", "9 -0.75" } }, { 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 { 52, 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 { "12", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 cation", "1 7 donor", "1 8 cation", "1 9 donor", "5 2 25 26 27 28 rings", "6 15 16 17 18 19 20 rings", "6 18 20 21 22 23 24 rings", "6 7 8 10 11 12 13 rings" } } }, count { heavy-atom 28, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }