PC-Compounds ::= { { id { id cid 3083399 }, 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, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62 }, element { 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, 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, h, h } }, bonds { aid1 { 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 7, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 14, 15, 15, 15, 16, 16, 16, 18, 18, 19, 19, 20, 20, 21, 22, 22, 23, 23, 23, 24, 24, 25, 26, 26, 27, 27, 27, 28, 28, 29, 29, 30, 30, 31, 31, 32, 32, 33 }, aid2 { 14, 17, 21, 8, 11, 14, 8, 13, 21, 17, 19, 47, 8, 9, 10, 12, 34, 11, 35, 36, 15, 16, 18, 17, 37, 13, 20, 22, 19, 38, 39, 40, 41, 42, 43, 26, 44, 23, 45, 24, 46, 27, 25, 48, 28, 49, 50, 25, 51, 52, 53, 54, 55, 56, 57, 29, 30, 31, 58, 32, 59, 33, 60, 33, 61, 62 }, order { double, double, double, single, 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, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 7, above 8, top 10, bottom 9, below 12, parity counterclockwise, type tetrahedral }, tetrahedral { center 8, above 4, top 7, bottom 5, below 34, parity counterclockwise, type tetrahedral }, tetrahedral { center 11, above 4, top 9, bottom 17, below 37, parity clockwise, type tetrahedral }, tetrahedral { center 19, above 6, top 23, bottom 14, below 45, 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, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62 }, conformers { { x { { 11354, 10, -4 }, { 13242, 10, -4 }, { -22364, 10, -4 }, { 47, 10, -3 }, { -18269, 10, -4 }, { 2391, 10, -3 }, { -21809, 10, -4 }, { -13554, 10, -4 }, { -11999, 10, -4 }, { -34322, 10, -4 }, { 1493, 10, -4 }, { -25504, 10, -4 }, { -23636, 10, -4 }, { 11625, 10, -4 }, { -42265, 10, -4 }, { -30045, 10, -4 }, { 13064, 10, -4 }, { -43711, 10, -4 }, { 24596, 10, -4 }, { -30811, 10, -4 }, { -18355, 10, -4 }, { -27272, 10, -4 }, { 36872, 10, -4 }, { -34276, 10, -4 }, { -32547, 10, -4 }, { -56498, 10, -4 }, { -14046, 10, -4 }, { 49337, 10, -4 }, { 53043, 10, -4 }, { 56929, 10, -4 }, { 64584, 10, -4 }, { 6847, 10, -3 }, { 72297, 10, -4 }, { -14206, 10, -4 }, { -11309, 10, -4 }, { -1439, 10, -3 }, { 3444, 10, -4 }, { -36651, 10, -4 }, { -45895, 10, -4 }, { -51124, 10, -4 }, { -3852, 10, -3 }, { -21976, 10, -4 }, { -27154, 10, -4 }, { -39481, 10, -4 }, { 24714, 10, -4 }, { -32248, 10, -4 }, { 3228, 10, -3 }, { -25968, 10, -4 }, { 35697, 10, -4 }, { 38242, 10, -4 }, { -38406, 10, -4 }, { -35346, 10, -4 }, { -62018, 10, -4 }, { -619, 10, -2 }, { -22905, 10, -4 }, { -6667, 10, -4 }, { -9732, 10, -4 }, { 47092, 10, -4 }, { 54134, 10, -4 }, { 67561, 10, -4 }, { 74491, 10, -4 }, { 81286, 10, -4 } }, y { { 16069, 10, -4 }, { -34293, 10, -4 }, { 36568, 10, -4 }, { -2262, 10, -4 }, { 14136, 10, -4 }, { -14886, 10, -4 }, { -9145, 10, -4 }, { 455, 10, -4 }, { -20272, 10, -4 }, { -14516, 10, -4 }, { -13266, 10, -4 }, { 194, 10, -4 }, { 13563, 10, -4 }, { 5304, 10, -4 }, { -2666, 10, -4 }, { -238, 10, -2 }, { -22138, 10, -4 }, { -22388, 10, -4 }, { -426, 10, -4 }, { -3067, 10, -4 }, { 25395, 10, -4 }, { 23907, 10, -4 }, { 5204, 10, -4 }, { 7289, 10, -4 }, { 20666, 10, -4 }, { -19597, 10, -4 }, { 23133, 10, -4 }, { 3433, 10, -4 }, { 13346, 10, -4 }, { -8089, 10, -4 }, { 11706, 10, -4 }, { -9729, 10, -4 }, { 17, 10, -3 }, { -14, 10, -2 }, { -2825, 10, -3 }, { -25104, 10, -4 }, { -9099, 10, -4 }, { 2787, 10, -4 }, { 4518, 10, -4 }, { -6241, 10, -4 }, { -25489, 10, -4 }, { -19844, 10, -4 }, { -33804, 10, -4 }, { -31291, 10, -4 }, { 1878, 10, -4 }, { -13372, 10, -4 }, { -20073, 10, -4 }, { 34338, 10, -4 }, { 15935, 10, -4 }, { 602, 10, -4 }, { 4989, 10, -4 }, { 28608, 10, -4 }, { -2615, 10, -3 }, { -11068, 10, -4 }, { 20657, 10, -4 }, { 15288, 10, -4 }, { 3242, 10, -3 }, { 22357, 10, -4 }, { -1583, 10, -3 }, { 19409, 10, -4 }, { -18701, 10, -4 }, { -1107, 10, -4 } }, z { { -15143, 10, -4 }, { 1361, 10, -4 }, { -11075, 10, -4 }, { -5766, 10, -4 }, { -6267, 10, -4 }, { -5021, 10, -4 }, { -723, 10, -4 }, { -9749, 10, -4 }, { 3067, 10, -4 }, { -7656, 10, -4 }, { 3777, 10, -4 }, { 10589, 10, -4 }, { 6814, 10, -4 }, { -924, 10, -3 }, { -13528, 10, -4 }, { -19211, 10, -4 }, { -371, 10, -4 }, { 1431, 10, -4 }, { -3559, 10, -4 }, { 22989, 10, -4 }, { -14378, 10, -4 }, { 15299, 10, -4 }, { -10553, 10, -4 }, { 31665, 10, -4 }, { 27833, 10, -4 }, { 4251, 10, -4 }, { -28689, 10, -4 }, { -2284, 10, -4 }, { 669, 10, -3 }, { -3759, 10, -4 }, { 14349, 10, -4 }, { 3902, 10, -4 }, { 12955, 10, -4 }, { -20468, 10, -4 }, { -4353, 10, -4 }, { 12605, 10, -4 }, { 13728, 10, -4 }, { -21172, 10, -4 }, { -6108, 10, -4 }, { -18968, 10, -4 }, { -25994, 10, -4 }, { -25423, 10, -4 }, { -15794, 10, -4 }, { 6067, 10, -4 }, { 7176, 10, -4 }, { 26042, 10, -4 }, { -7474, 10, -4 }, { 12689, 10, -4 }, { -12554, 10, -4 }, { -20433, 10, -4 }, { 41448, 10, -4 }, { 34705, 10, -4 }, { 10923, 10, -4 }, { 361, 10, -4 }, { -34614, 10, -4 }, { -30115, 10, -4 }, { -32563, 10, -4 }, { 7873, 10, -4 }, { -10844, 10, -4 }, { 21403, 10, -4 }, { 2801, 10, -4 }, { 18916, 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 "002F0C8700000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1401662, 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 { 56518, 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 14620521180912613720", "11578080 2 18269264665220034529", "12107698 1 16988840622353809208", "12166972 35 16950843721117470598", "12422481 6 18115042796458164824", "13140716 1 17972045991769335854", "13583140 156 15719678761733729670", "13782708 43 18409446948176118790", "13965767 371 17838371525967140993", "14068700 675 18057040422782575199", "14142880 1 18342184336851619353", "14856354 85 16629960057133839814", "15183329 4 12468624033346360506", "16114785 44 17969503702502157193", "17349148 13 17822292418162075694", "18393751 57 17986954248830287854", "18603816 31 14780091117424220186", "18927931 339 17603311423178899614", "21033648 29 18267845282230491688", "21315764 268 18339070593131569088", "21756936 100 17131833114573576344", "22182313 1 17971765376118296886", "23569914 2 16627114332595611784", "25019877 29 17632306729983050423", "2838139 119 16199856350878021480", "3380486 145 18188217494215240669", "376196 1 16742537622641745549", "392239 28 18059023907188179755", "469060 322 18261399965820352161", "484985 159 16153715310220341425", "497634 4 18060135440286985366", "508706 21 17967819289105389014", "5104073 3 18201721705018349322", "6086070 43 18194937726980781480", "6376802 137 17914055562556799435", "7237137 82 12967115121647349604", "79837 15 18336554918933192418", "9981440 41 17676757674522271659" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 64657, 10, -2 }, { 1383, 10, -2 }, { 318, 10, -2 }, { 233, 10, -2 }, { 2904, 10, -2 }, { 35, 10, -2 }, { 49, 10, -2 }, { -163, 10, -2 }, { 555, 10, -2 }, { -319, 10, -2 }, { -49, 10, -2 }, { -274, 10, -2 }, { 182, 10, -2 }, { -52, 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 { 1426799, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3468, 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 { 2, 15, 16, 6, 13, 14, 8, 7, 10, 12, 3, 4, 11, 9, 5, 1 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "43", "1 -0.57", "10 0.14", "11 0.36", "12 -0.14", "13 0.12", "14 0.57", "17 0.57", "18 -0.29", "19 0.36", "2 -0.57", "20 -0.15", "21 0.57", "22 -0.15", "23 0.14", "24 -0.15", "25 -0.15", "26 -0.3", "27 0.06", "28 -0.14", "29 -0.15", "3 -0.57", "30 -0.15", "31 -0.15", "32 -0.15", "33 -0.15", "4 -0.66", "44 0.15", "46 0.15", "47 0.37", "48 0.15", "5 -0.48", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "58 0.15", "59 0.15", "6 -0.73", "60 0.15", "61 0.15", "62 0.15", "7 0.14", "8 0.6" } }, { 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 { 58, 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 1 acceptor", "1 2 acceptor", "1 26 hydrophobe", "1 3 acceptor", "1 6 donor", "3 10 15 16 hydrophobe", "5 4 7 8 9 11 rings", "5 5 7 8 12 13 rings", "6 12 13 20 22 24 25 rings", "6 28 29 30 31 32 33 rings", "6 4 6 11 14 17 19 rings" } } }, count { heavy-atom 33, atom-chiral 4, atom-chiral-def 4, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }