PC-Compounds ::= { { id { id cid 11219835 }, 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 }, element { f, o, o, o, n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 5, 5, 6, 7, 7, 7, 9, 9, 9, 11, 11, 12, 12, 13, 13, 14, 14, 15, 16, 17, 17, 18, 18, 19, 19, 20 }, aid2 { 16, 6, 10, 21, 30, 21, 8, 10, 8, 8, 11, 13, 10, 16, 17, 12, 22, 14, 21, 15, 23, 15, 24, 25, 18, 19, 26, 20, 27, 20, 28, 29 }, order { single, single, single, single, single, double, single, double, double, single, double, single, single, single, double, single, single, double, single, double, single, single, single, single, double, single, single, 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 }, conformers { { x { { -21506, 10, -4 }, { -16677, 10, -4 }, { 56122, 10, -4 }, { 36201, 10, -4 }, { -5502, 10, -4 }, { -3073, 10, -4 }, { 17129, 10, -4 }, { 2853, 10, -4 }, { -30395, 10, -4 }, { -17221, 10, -4 }, { 22765, 10, -4 }, { 36633, 10, -4 }, { 25362, 10, -4 }, { 44865, 10, -4 }, { 39229, 10, -4 }, { -32134, 10, -4 }, { -41629, 10, -4 }, { -44959, 10, -4 }, { -54456, 10, -4 }, { -56121, 10, -4 }, { 42513, 10, -4 }, { 16437, 10, -4 }, { 21335, 10, -4 }, { 55706, 10, -4 }, { 45638, 10, -4 }, { -40757, 10, -4 }, { -46255, 10, -4 }, { -6315, 10, -3 }, { -66107, 10, -4 }, { 59989, 10, -4 } }, y { { 21234, 10, -4 }, { -20089, 10, -4 }, { 17329, 10, -4 }, { 28275, 10, -4 }, { -677, 10, -4 }, { -23425, 10, -4 }, { -9906, 10, -4 }, { -11455, 10, -4 }, { -825, 10, -4 }, { -6512, 10, -4 }, { 2854, 10, -4 }, { 4354, 10, -4 }, { -21166, 10, -4 }, { -6906, 10, -4 }, { -19666, 10, -4 }, { 13056, 10, -4 }, { -916, 10, -3 }, { 18537, 10, -4 }, { -3679, 10, -4 }, { 1017, 10, -3 }, { 17656, 10, -4 }, { 11702, 10, -4 }, { -31264, 10, -4 }, { -6199, 10, -4 }, { -28435, 10, -4 }, { -19998, 10, -4 }, { 2932, 10, -3 }, { -10189, 10, -4 }, { 14439, 10, -4 }, { 26344, 10, -4 } }, z { { -3, 10, -4 }, { 8, 10, -4 }, { 23, 10, -4 }, { -7, 10, -4 }, { -2, 10, -3 }, { 5, 10, -4 }, { -1, 10, -3 }, { -7, 10, -4 }, { -8, 10, -4 }, { -11, 10, -4 }, { -1, 10, -3 }, { -1, 10, -4 }, { -1, 10, -4 }, { 8, 10, -4 }, { 7, 10, -4 }, { -7, 10, -4 }, { 3, 10, -4 }, { 5, 10, -4 }, { 12, 10, -4 }, { 15, 10, -4 }, { 0, 10, 0 }, { -15, 10, -4 }, { 2, 10, -4 }, { 15, 10, -4 }, { 15, 10, -4 }, { 3, 10, -4 }, { 8, 10, -4 }, { 2, 10, -3 }, { 24, 10, -4 }, { 29, 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 "00AB337B00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 49258, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 35578, 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 { "10411042 1 17762056537139954826", "10595046 47 18341890797143066679", "11595378 159 16878492458453515532", "12107183 9 17545601154318603763", "12403259 415 18114178584460544365", "12403260 363 18268706125918145763", "12555020 224 9367345895612814561", "12596602 18 17240480346681432249", "12788726 201 17418103078647037609", "13081056 2 18409730629757911743", "13533116 47 17095797699158053643", "13785724 45 17762898767241546082", "14341114 176 18408611340011387937", "14528608 73 18412825793655427983", "14790565 3 18341336600417429713", "15196674 1 18410856542787123909", "15961568 22 18260552238129422700", "17844677 252 18340775836290833203", "17959699 21 18412262835043402792", "18681886 176 18272364236091736138", "20157964 124 18411416189910746727", "20645477 56 18334576866768614831", "21033648 29 16950555546202553711", "21033650 10 14835860455481418523", "21065198 57 18408887321514580130", "21267235 1 18339088089994954446", "21315763 129 18337951186302304023", "21315764 268 18261105236490215741", "21452121 103 18409725162802607738", "21623110 236 18412552002976992897", "21652331 79 18409729556132314109", "21709351 56 18268422452013359327", "23227448 37 18341611576670550943", "23402539 116 18341605993677510639", "23402655 69 18272930527054576710", "23559900 14 18270679753843966318", "245318 6 17244438709086003388", "3004659 81 18410293576017674530", "335352 9 18410857647311313054", "34797466 226 17917720106004413917", "350125 39 18336828594047858556", "351380 180 18409729526019946859", "3545911 37 18410013260423670836", "4073 2 18040723596843060290", "4214541 1 18410855421721622823", "4325135 7 18272085028746377535", "474 4 17822014263184320676", "5104073 3 18333735689218861819", "54446538 1 18411697647596629897", "59755656 215 18411706483093483364", "633830 44 18339636746534676327", "77779 3 18411138009147643139", "7808743 9 18266174118559879104", "90127 26 18335432235338941643", "960060 61 11887670710622479618", "9709674 26 18412550877046987502" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 39733, 10, -2 }, { 1302, 10, -2 }, { 265, 10, -2 }, { 59, 10, -2 }, { 377, 10, -2 }, { 65, 10, -2 }, { 0, 10, 0 }, { 549, 10, -2 }, { -1, 10, -2 }, { -21, 10, -1 }, { 0, 10, 0 }, { 2, 10, -2 }, { -1, 10, -2 }, { 0, 10, 0 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 885195, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2122, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.05.05" }, value ivec { 1, 7, 12, 6, 11, 2, 5, 10, 3, 9, 8, 4 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "30", "1 -0.19", "10 0.43", "11 -0.15", "12 0.09", "13 -0.15", "14 -0.15", "15 -0.15", "16 0.19", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.02", "20 -0.15", "21 0.63", "22 0.15", "23 0.15", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.65", "30 0.5", "4 -0.57", "5 -0.57", "6 -0.41", "7 0.05", "8 0.46", "9 0.05" } }, { 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 { 3, 10, 0 } }, { 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 3 acceptor", "1 4 acceptor", "3 3 4 21 anion", "3 5 6 8 cation", "5 2 5 6 8 10 rings", "6 7 11 12 13 14 15 rings", "6 9 16 17 18 19 20 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 1 } } }