PC-Compound ::= { id { id cid 8055580 }, 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 }, element { o, n, n, 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, h, h } }, bonds { aid1 { 1, 1, 2, 2, 2, 3, 3, 3, 4, 4, 5, 5, 6, 6, 6, 6, 7, 7, 7, 8, 8, 10, 10, 10, 11, 11, 11, 12, 13, 13, 14, 14, 15, 15, 16, 17, 17, 18, 18, 19, 19, 20, 21, 21, 22, 22, 23, 24, 24, 25, 25, 26, 27, 27, 27 }, aid2 { 20, 27, 10, 11, 12, 13, 14, 17, 9, 12, 9, 16, 7, 8, 9, 28, 8, 29, 30, 31, 32, 13, 33, 34, 14, 35, 36, 15, 37, 38, 39, 40, 16, 18, 19, 20, 21, 22, 41, 23, 42, 24, 25, 43, 23, 44, 45, 26, 46, 26, 47, 48, 49, 50, 51 }, order { single, single, single, single, single, 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, double, single, double, single, single, single, single, double, single, single, double, single, single, single, single, double, single, single, single, 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, 49, 50, 51 }, conformers { { x { { -43174, 10, -4 }, { 4909, 10, -4 }, { -2201, 10, -3 }, { 16119, 10, -4 }, { 40118, 10, -4 }, { 27151, 10, -4 }, { 18522, 10, -4 }, { 33467, 10, -4 }, { 27818, 10, -4 }, { -3913, 10, -4 }, { -1866, 10, -4 }, { 16772, 10, -4 }, { -15366, 10, -4 }, { -13249, 10, -4 }, { 2924, 10, -3 }, { 40797, 10, -4 }, { -35103, 10, -4 }, { 3007, 10, -3 }, { 53077, 10, -4 }, { -45692, 10, -4 }, { -38272, 10, -4 }, { 42471, 10, -4 }, { 53986, 10, -4 }, { -58692, 10, -4 }, { -51273, 10, -4 }, { -61483, 10, -4 }, { -44424, 10, -4 }, { 27715, 10, -4 }, { 13318, 10, -4 }, { 13181, 10, -4 }, { 38068, 10, -4 }, { 38298, 10, -4 }, { -7962, 10, -4 }, { 1567, 10, -4 }, { 5102, 10, -4 }, { -5896, 10, -4 }, { -11472, 10, -4 }, { -22191, 10, -4 }, { -18856, 10, -4 }, { -9099, 10, -4 }, { 21254, 10, -4 }, { 6224, 10, -3 }, { -30571, 10, -4 }, { 43157, 10, -4 }, { 63707, 10, -4 }, { -66696, 10, -4 }, { -53443, 10, -4 }, { -71604, 10, -4 }, { -37484, 10, -4 }, { -41952, 10, -4 }, { -54699, 10, -4 } }, y { { 13427, 10, -4 }, { 10973, 10, -4 }, { 3513, 10, -4 }, { -9538, 10, -4 }, { -11017, 10, -4 }, { -3061, 10, -3 }, { -39657, 10, -4 }, { -40563, 10, -4 }, { -16102, 10, -4 }, { 12164, 10, -4 }, { 13701, 10, -4 }, { 3755, 10, -4 }, { 2072, 10, -4 }, { 3671, 10, -4 }, { 998, 10, -3 }, { 2052, 10, -4 }, { -13, 10, -2 }, { 23636, 10, -4 }, { 8166, 10, -4 }, { 3666, 10, -4 }, { -11424, 10, -4 }, { 29486, 10, -4 }, { 2174, 10, -3 }, { -1215, 10, -4 }, { -16306, 10, -4 }, { -11201, 10, -4 }, { 26931, 10, -4 }, { -32936, 10, -4 }, { -47676, 10, -4 }, { -35627, 10, -4 }, { -37145, 10, -4 }, { -49191, 10, -4 }, { 22352, 10, -4 }, { 1049, 10, -3 }, { 13187, 10, -4 }, { 23903, 10, -4 }, { -8157, 10, -4 }, { 347, 10, -3 }, { 657, 10, -3 }, { -6354, 10, -4 }, { 29951, 10, -4 }, { 2324, 10, -4 }, { -15758, 10, -4 }, { 40033, 10, -4 }, { 26229, 10, -4 }, { 2707, 10, -4 }, { -24104, 10, -4 }, { -15009, 10, -4 }, { 28988, 10, -4 }, { 33504, 10, -4 }, { 28996, 10, -4 } }, z { { 14069, 10, -4 }, { 954, 10, -4 }, { -1876, 10, -4 }, { 4814, 10, -4 }, { 3219, 10, -4 }, { 8818, 10, -4 }, { 609, 10, -4 }, { -39, 10, -3 }, { 5389, 10, -4 }, { 12594, 10, -4 }, { -11724, 10, -4 }, { 1682, 10, -4 }, { 11204, 10, -4 }, { -137, 10, -2 }, { -767, 10, -4 }, { 136, 10, -4 }, { -3086, 10, -4 }, { -3998, 10, -4 }, { -2272, 10, -4 }, { 4895, 10, -4 }, { -12451, 10, -4 }, { -6355, 10, -4 }, { -5491, 10, -4 }, { 358, 10, -3 }, { -13765, 10, -4 }, { -575, 10, -3 }, { 9664, 10, -4 }, { 19422, 10, -4 }, { 5709, 10, -4 }, { -7914, 10, -4 }, { -9584, 10, -4 }, { 4041, 10, -4 }, { 1301, 10, -3 }, { 21941, 10, -4 }, { -20173, 10, -4 }, { -1151, 10, -3 }, { 12012, 10, -4 }, { 19637, 10, -4 }, { -2267, 10, -3 }, { -15333, 10, -4 }, { -468, 10, -3 }, { -1658, 10, -4 }, { -18789, 10, -4 }, { -8839, 10, -4 }, { -7314, 10, -4 }, { 9797, 10, -4 }, { -21007, 10, -4 }, { -6767, 10, -4 }, { 1453, 10, -4 }, { 18044, 10, -4 }, { 6506, 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 "007AEB1C00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 123148, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 40758, 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 { "10090160 65 18335135427703186040", "10411042 1 17975692784762370554", "10462674 125 9507186375416407277", "10595046 47 18412544323432685329", "10693767 8 18200041634356367790", "11135609 187 18263638622997415677", "11181472 205 18340207398271762045", "11421498 54 18272936016138968928", "11719270 70 18336817672141372730", "12107183 9 17837215879101027777", "12236239 1 18130792282313033532", "12596602 18 17632294605141835625", "12730499 353 18260552259656402018", "12788726 201 17632305549182716809", "13009979 54 17772468985295064818", "13150687 139 17896903100555374868", "13167823 11 18343019982615215263", "13533116 47 18413384341979670163", "1361 2 18335420209620189250", "13631057 29 18125436668928283287", "13726171 33 17131569300555843281", "13785724 45 17694512446401281670", "13911987 19 18116728502503004556", "14528608 73 18338800116933081204", "14790565 3 18265900335822239708", "15250474 111 18343010099911856775", "15537594 2 18130219454235564183", "16993438 75 17827924240926333123", "17138139 8 17842822593333062911", "17492 89 18267019453664641330", "17818456 19 17842563937781158193", "1813 80 17676779660665406709", "18681886 176 16702022049170935336", "19319366 153 18341885351114089934", "19377110 9 18411691101950758040", "20028762 73 18343299271934250686", "20511986 3 18201145607694975605", "20645477 70 18259980457664659306", "21033648 144 17605554559759355820", "21054139 6 18270395109138810174", "21065198 48 18342739594376091265", "21133410 230 16252504591424226232", "21197605 99 18117284854975507859", "21285901 2 17458335338577829836", "21344244 181 18130522915651172878", "21421861 104 18127705837024814787", "21623969 137 18114751524592584411", "23516275 137 17630074687029781374", "23559900 14 18198051483021231594", "239999 70 18343306946734658766", "335352 9 18335143133734566388", "3633792 109 18260818303532867853", "4073 2 18260837033384365075", "5312544 6 18411982472568963534", "5758199 1 18339642356236659832", "6025842 7 18408038524597488390", "6669772 16 17313094276824105218", "6700243 42 14419282923864103035", "8272917 22 18409736127764423904" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 52985, 10, -2 }, { 1396, 10, -2 }, { 39, 10, -1 }, { 118, 10, -2 }, { 1116, 10, -2 }, { 375, 10, -2 }, { -5, 10, -2 }, { -187, 10, -2 }, { -137, 10, -2 }, { -542, 10, -2 }, { 19, 10, -2 }, { 11, 10, -1 }, { -16, 10, -2 }, { -261, 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 { 1155781, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2873, 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, 9, 26, 29, 5, 21, 4, 37, 8, 18, 34, 41, 35, 13, 32, 33, 36, 39, 25, 12, 23, 7, 28, 3, 27, 22, 31, 11, 2, 17, 16, 30, 6, 42, 15, 38, 20, 40, 14, 19, 10 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "39", "1 -0.36", "10 0.37", "11 0.37", "12 0.41", "13 0.37", "14 0.37", "16 0.31", "17 0.1", "18 -0.15", "19 -0.15", "2 -0.84", "20 0.08", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 0.28", "28 0.1", "29 0.1", "3 -0.84", "30 0.1", "31 0.1", "32 0.1", "4 -0.62", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "5 -0.62", "6 -0.07", "7 -0.2", "8 -0.2", "9 0.59" } }, { 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 { 58, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.02.08" }, value slist { "8", "1 1 acceptor", "1 3 cation", "3 2 4 12 cation", "3 4 5 9 cation", "6 15 16 18 19 22 23 rings", "6 17 20 21 24 25 26 rings", "6 2 3 10 11 13 14 rings", "6 4 5 9 12 15 16 rings" } } }, count { heavy-atom 27, 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 1 } }