PC-Compound ::= { id { id cid 7186156 }, 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 }, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 9, 10, 10, 11, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 19, 20, 20, 21, 21, 22, 23, 23, 24, 24, 25, 26, 26, 27, 28, 28, 28 }, aid2 { 12, 19, 25, 28, 10, 12, 29, 8, 11, 9, 19, 32, 8, 9, 13, 12, 14, 11, 15, 16, 17, 30, 18, 31, 21, 33, 22, 34, 18, 35, 36, 20, 23, 24, 22, 37, 38, 25, 39, 26, 40, 27, 27, 41, 42, 43, 44, 45 }, order { double, double, single, single, single, single, single, double, single, single, single, single, single, single, double, single, double, single, double, double, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, double, 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, 38, 39, 40, 41, 42, 43, 44, 45 }, conformers { { x { { -1524, 10, -3 }, { 34723, 10, -4 }, { 19048, 10, -4 }, { -25195, 10, -4 }, { -20559, 10, -4 }, { 12515, 10, -4 }, { -865, 10, -3 }, { -16192, 10, -4 }, { 5225, 10, -4 }, { -2971, 10, -3 }, { -27439, 10, -4 }, { -18708, 10, -4 }, { -15727, 10, -4 }, { 12037, 10, -4 }, { -36465, 10, -4 }, { -32074, 10, -4 }, { -8915, 10, -4 }, { 4967, 10, -4 }, { 2636, 10, -3 }, { 31202, 10, -4 }, { -41033, 10, -4 }, { -38847, 10, -4 }, { 22704, 10, -4 }, { 44031, 10, -4 }, { 27243, 10, -4 }, { 4857, 10, -3 }, { 40176, 10, -4 }, { 5952, 10, -4 }, { -27034, 10, -4 }, { -26545, 10, -4 }, { 22735, 10, -4 }, { 6891, 10, -4 }, { -38226, 10, -4 }, { -30414, 10, -4 }, { -14419, 10, -4 }, { 10257, 10, -4 }, { -46299, 10, -4 }, { -42403, 10, -4 }, { 12933, 10, -4 }, { 50679, 10, -4 }, { 58636, 10, -4 }, { 43767, 10, -4 }, { 774, 10, -4 }, { 153, 10, -4 }, { 6268, 10, -4 } }, y { { 14798, 10, -4 }, { 18887, 10, -4 }, { -3776, 10, -3 }, { -4603, 10, -4 }, { 4426, 10, -4 }, { 11959, 10, -4 }, { 23905, 10, -4 }, { 11489, 10, -4 }, { 23814, 10, -4 }, { -12238, 10, -4 }, { -7543, 10, -4 }, { 7419, 10, -4 }, { 35844, 10, -4 }, { 35688, 10, -4 }, { -24249, 10, -4 }, { -15102, 10, -4 }, { 47717, 10, -4 }, { 47639, 10, -4 }, { 10216, 10, -4 }, { -3672, 10, -4 }, { -31694, 10, -4 }, { -27124, 10, -4 }, { -14182, 10, -4 }, { -5593, 10, -4 }, { -27213, 10, -4 }, { -18624, 10, -4 }, { -29433, 10, -4 }, { -34773, 10, -4 }, { -7929, 10, -4 }, { 36028, 10, -4 }, { 36543, 10, -4 }, { 3913, 10, -4 }, { -2786, 10, -3 }, { -11684, 10, -4 }, { 57024, 10, -4 }, { 56895, 10, -4 }, { -41047, 10, -4 }, { -3293, 10, -3 }, { -12252, 10, -4 }, { 2704, 10, -4 }, { -20356, 10, -4 }, { -39561, 10, -4 }, { -4432, 10, -3 }, { -29069, 10, -4 }, { -29873, 10, -4 } }, z { { -25297, 10, -4 }, { 4546, 10, -4 }, { 3414, 10, -4 }, { -17902, 10, -4 }, { 8228, 10, -4 }, { 1179, 10, -4 }, { 1111, 10, -4 }, { -1752, 10, -4 }, { 2458, 10, -4 }, { -7109, 10, -4 }, { 5826, 10, -4 }, { -16183, 10, -4 }, { 2432, 10, -4 }, { 5136, 10, -4 }, { -9359, 10, -4 }, { 16642, 10, -4 }, { 5109, 10, -4 }, { 6461, 10, -4 }, { 2255, 10, -4 }, { 96, 10, -4 }, { 15, 10, -2 }, { 1449, 10, -3 }, { 2834, 10, -4 }, { -4586, 10, -4 }, { 798, 10, -4 }, { -6621, 10, -4 }, { -3929, 10, -4 }, { 8223, 10, -4 }, { -27322, 10, -4 }, { 1392, 10, -4 }, { 6331, 10, -4 }, { -138, 10, -3 }, { -19455, 10, -4 }, { 26829, 10, -4 }, { 6139, 10, -4 }, { 8544, 10, -4 }, { -152, 10, -4 }, { 22954, 10, -4 }, { 7047, 10, -4 }, { -6794, 10, -4 }, { -10317, 10, -4 }, { -554, 10, -3 }, { 9621, 10, -4 }, { 885, 10, -4 }, { 18014, 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 "006DA6EC00000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1041362, 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 { 50779, 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 { "10064457 181 16825875673520585425", "10616163 171 18051979113109376590", "107951 10 17404876851322892364", "11014199 57 18411705348673679078", "114674 6 18118681264675126890", "11513181 2 16615627055957165654", "11578080 2 17129267945530621040", "12107183 9 18270983314206522067", "12156800 1 16025431818178947987", "12553582 1 18339073787737599554", "12788726 201 17980466880954269333", "13140716 1 18410853222845995720", "13402501 40 18117276067419289138", "13533116 47 17978518856173616915", "138480 1 15023872142083557178", "13911987 19 18120089752583457596", "14659021 117 17978769243707112050", "15274700 242 15809178591360443482", "16719943 64 17114105461161589770", "17859628 97 16897645684895182000", "19930381 70 18266459999872459195", "20775530 9 18333734623740248786", "21133410 171 17470672890045870651", "21133410 38 16974228349308988363", "21133665 82 16759165494519080806", "21796203 349 18046653336382176584", "23728640 28 17765148367503616992", "3383291 50 17835517124877282987", "3737641 26 18340780324668749252", "463206 1 18336550520295570707", "469060 322 15360270280297121963", "5265222 85 16825889361981914526", "5309563 4 18412265077016824855", "6443956 14 18337112388328007945", "86090 222 17388828762241819803" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 54368, 10, -2 }, { 797, 10, -2 }, { 676, 10, -2 }, { 134, 10, -2 }, { 334, 10, -2 }, { 543, 10, -2 }, { -55, 10, -2 }, { -948, 10, -2 }, { -36, 10, -2 }, { 1, 10, -2 }, { 178, 10, -2 }, { -139, 10, -2 }, { -14, 10, -2 }, { 103, 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 { 1205924, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2877, 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, 39, 26, 36, 40, 31, 8, 43, 37, 16, 28, 44, 29, 38, 25, 4, 41, 10, 33, 13, 20, 35, 5, 42, 19, 30, 9, 45, 15, 22, 27, 11, 14, 23, 7, 21, 18, 32, 1, 24, 34, 17, 3, 12, 6 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "42", "1 -0.57", "10 0.12", "11 0.18", "12 0.63", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 0.54", "2 -0.57", "20 0.09", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 0.08", "26 -0.15", "27 -0.15", "28 0.28", "29 0.37", "3 -0.36", "30 0.15", "31 0.15", "32 0.37", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.55", "40 0.15", "41 0.15", "42 0.15", "5 -0.63", "6 -0.55", "7 0.09", "8 0.36", "9 0.12" } }, { 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 { 5, 10, 0 } }, { 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 { "10", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 donor", "1 5 acceptor", "1 6 donor", "6 10 11 15 16 21 22 rings", "6 20 23 24 25 26 27 rings", "6 4 5 8 10 11 12 rings", "6 7 9 13 14 17 18 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 8 } }