PC-Compounds ::= { { id { id cid 5485192 }, 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 }, element { o, o, o, n, n, n, n, 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 }, charge { { aid 6, value 1 }, { aid 7, value 1 } } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 15, 15, 16, 17, 18, 19, 20, 21 }, aid2 { 8, 9, 6, 7, 8, 10, 11, 9, 12, 13, 20, 36, 21, 37, 22, 23, 24, 25, 16, 26, 17, 27, 18, 28, 19, 29, 16, 17, 20, 18, 19, 21, 30, 31, 32, 33, 34, 35 }, order { single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, double, single, double, single, single, single, double, single, single, double, single, 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 }, conformers { { x { { -7, 10, -4 }, { 68469, 10, -4 }, { -68503, 10, -4 }, { 23527, 10, -4 }, { -23391, 10, -4 }, { 62344, 10, -4 }, { -62373, 10, -4 }, { 11738, 10, -4 }, { -11752, 10, -4 }, { 28122, 10, -4 }, { 30103, 10, -4 }, { -28111, 10, -4 }, { -30136, 10, -4 }, { 45664, 10, -4 }, { -45672, 10, -4 }, { 38675, 10, -4 }, { 4076, 10, -3 }, { -3866, 10, -3 }, { -40792, 10, -4 }, { 56312, 10, -4 }, { -56318, 10, -4 }, { 12605, 10, -4 }, { 10888, 10, -4 }, { -12583, 10, -4 }, { -1085, 10, -3 }, { 22473, 10, -4 }, { 25842, 10, -4 }, { -22453, 10, -4 }, { -25902, 10, -4 }, { 41943, 10, -4 }, { 44901, 10, -4 }, { -41911, 10, -4 }, { -44953, 10, -4 }, { 60171, 10, -4 }, { -60159, 10, -4 }, { 62594, 10, -4 }, { -62637, 10, -4 } }, y { { -13624, 10, -4 }, { 27183, 10, -4 }, { 27146, 10, -4 }, { -13102, 10, -4 }, { -132, 10, -2 }, { 16191, 10, -4 }, { 16163, 10, -4 }, { -21611, 10, -4 }, { -21606, 10, -4 }, { -8883, 10, -4 }, { -8319, 10, -4 }, { -8824, 10, -4 }, { -8356, 10, -4 }, { 4058, 10, -4 }, { 4075, 10, -4 }, { -711, 10, -4 }, { -118, 10, -4 }, { -646, 10, -4 }, { -153, 10, -4 }, { 12158, 10, -4 }, { 1218, 10, -3 }, { -28079, 10, -4 }, { -2817, 10, -3 }, { -2812, 10, -3 }, { -28153, 10, -4 }, { -12719, 10, -4 }, { -11645, 10, -4 }, { -1262, 10, -3 }, { -11713, 10, -4 }, { 2335, 10, -4 }, { 3265, 10, -4 }, { 2438, 10, -4 }, { 3191, 10, -4 }, { 16055, 10, -4 }, { 16113, 10, -4 }, { 9351, 10, -4 }, { 9294, 10, -4 } }, z { { 3, 10, -4 }, { -8766, 10, -4 }, { 8818, 10, -4 }, { 2282, 10, -4 }, { -2292, 10, -4 }, { -6639, 10, -4 }, { 6658, 10, -4 }, { 1109, 10, -4 }, { -1146, 10, -4 }, { 14786, 10, -4 }, { -9081, 10, -4 }, { -14801, 10, -4 }, { 9063, 10, -4 }, { 4525, 10, -4 }, { -4523, 10, -4 }, { 16494, 10, -4 }, { -8642, 10, -4 }, { -16498, 10, -4 }, { 8637, 10, -4 }, { 5599, 10, -4 }, { -5585, 10, -4 }, { -7717, 10, -4 }, { 9868, 10, -4 }, { 765, 10, -3 }, { -991, 10, -3 }, { 23205, 10, -4 }, { -1848, 10, -3 }, { -23236, 10, -4 }, { 18465, 10, -4 }, { 26368, 10, -4 }, { -18042, 10, -4 }, { -26366, 10, -4 }, { 18043, 10, -4 }, { 14935, 10, -4 }, { -14912, 10, -4 }, { -14184, 10, -4 }, { 14175, 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 "0053B28800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 682142, 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 { 3552, 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 { "10378564 45 17274823519840547606", "10498660 4 17917988390751923859", "11796584 16 9582148720518824234", "12555020 224 12103557602670556629", "12596602 18 17821726147808265336", "12633257 1 16081094800451300487", "12892183 10 15647602359580753863", "1420 369 10809348819313267123", "14251764 75 18408604755552437594", "14341114 176 16298381327930757018", "14341114 328 16225774020701683566", "15183329 4 15769780134566392643", "15188451 53 12251904798127200423", "15210252 30 18343858927099039224", "15519825 34 15502950739280833057", "15575132 122 17916023465622718321", "15778101 99 18409450314449173430", "15880784 105 11025799781831582215", "17870717 6 14476957900677077111", "190975 80 8142084239748857974", "20526848 3 18410857663446689957", "20567600 247 10591771978268202612", "21307412 95 12823286906591659933", "21637258 2 11311787163696252422", "22393880 68 15841263848386620286", "23559900 14 14045441385059559851", "270888 7 18410856563934769860", "2748736 6 18410847767842182881", "2838139 119 18201992279193514952", "29717793 49 13110965344584657810", "3004659 81 12967130510319771550", "3014063 24 7925622298577073657", "312425 54 13768478705379766917", "3472631 163 18343017808939809727", "465052 167 8934709033127012939", "5104073 3 17748823029445187514", "559249 180 8862951580679621935", "57724786 102 18334852775715980586", "5924683 9 16443068343947865491", "59682541 52 16630252415989896358", "7808743 9 18335416928460548810", "960060 61 13470396786352168155" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 39464, 10, -2 }, { 1829, 10, -2 }, { 236, 10, -2 }, { 141, 10, -2 }, { 3, 10, -2 }, { 86, 10, -2 }, { 0, 10, 0 }, { 1798, 10, -2 }, { -2, 10, -2 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { 5, 10, -2 }, { -18, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 81791, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2244, 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, 10, 18, 3, 9, 2, 7, 11, 31, 5, 14, 25, 20, 26, 22, 29, 6, 23, 19, 24, 16, 27, 13, 4, 28, 15, 21, 17, 8, 12, 30 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "31", "1 -0.56", "10 -0.05", "11 -0.05", "12 -0.05", "13 -0.05", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.63", "20 -0.19", "21 -0.19", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.63", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.29", "37 0.29", "4 -0.57", "5 -0.57", "6 0.38", "7 0.38", "8 0.65", "9 0.65" } }, { 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 { 64, 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 { "7", "1 1 acceptor", "1 4 cation", "1 5 cation", "1 6 donor", "1 7 donor", "6 4 10 11 14 16 17 rings", "6 5 12 13 15 18 19 rings" } } }, count { heavy-atom 21, 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 } } }