PC-Compounds ::= { { id { id cid 7328 }, 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 { cl, cl, s, p, o, o, o, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 4, 4, 5, 6, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16 }, aid2 { 11, 17, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 18, 19, 14, 20, 21, 15, 16, 22, 23, 24, 25, 26, 27, 28, 17, 29, 17, 30 }, order { single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, 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 }, conformers { { x { { -14953, 10, -4 }, { -53115, 10, -4 }, { 14633, 10, -4 }, { 15967, 10, -4 }, { 3772, 10, -4 }, { 28758, 10, -4 }, { 1735, 10, -3 }, { -9541, 10, -4 }, { 29623, 10, -4 }, { 27186, 10, -4 }, { -19267, 10, -4 }, { -13199, 10, -4 }, { 42384, 10, -4 }, { 26322, 10, -4 }, { -32759, 10, -4 }, { -26691, 10, -4 }, { -36471, 10, -4 }, { 20966, 10, -4 }, { 29654, 10, -4 }, { 3709, 10, -3 }, { 25447, 10, -4 }, { -5948, 10, -4 }, { 4337, 10, -3 }, { 51117, 10, -4 }, { 42528, 10, -4 }, { 33794, 10, -4 }, { 16375, 10, -4 }, { 27901, 10, -4 }, { -40397, 10, -4 }, { -29443, 10, -4 } }, y { { -29485, 10, -4 }, { 7773, 10, -4 }, { 347, 10, -3 }, { 1466, 10, -4 }, { -6187, 10, -4 }, { -7044, 10, -4 }, { 1506, 10, -3 }, { -3155, 10, -4 }, { -20941, 10, -4 }, { 24688, 10, -4 }, { -13029, 10, -4 }, { 10076, 10, -4 }, { -26346, 10, -4 }, { 36251, 10, -4 }, { -9649, 10, -4 }, { 13456, 10, -4 }, { 3594, 10, -4 }, { -26039, 10, -4 }, { -22609, 10, -4 }, { 20056, 10, -4 }, { 2835, 10, -3 }, { 18063, 10, -4 }, { -37075, 10, -4 }, { -21214, 10, -4 }, { -24614, 10, -4 }, { 43889, 10, -4 }, { 40819, 10, -4 }, { 32774, 10, -4 }, { -17333, 10, -4 }, { 23818, 10, -4 } }, z { { 5885, 10, -4 }, { -1653, 10, -4 }, { -24119, 10, -4 }, { -4765, 10, -4 }, { 2689, 10, -4 }, { 638, 10, -4 }, { 4068, 10, -4 }, { 1723, 10, -4 }, { -203, 10, -3 }, { 684, 10, -4 }, { 3012, 10, -4 }, { -597, 10, -4 }, { 4063, 10, -4 }, { 10416, 10, -4 }, { 1973, 10, -4 }, { -1637, 10, -4 }, { -352, 10, -4 }, { 2303, 10, -4 }, { -12841, 10, -4 }, { 1149, 10, -4 }, { -9473, 10, -4 }, { -1575, 10, -4 }, { 2193, 10, -4 }, { -97, 10, -4 }, { 14875, 10, -4 }, { 8088, 10, -4 }, { 10101, 10, -4 }, { 20679, 10, -4 }, { 297, 10, -3 }, { -3435, 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 "00001CA000000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 241944, 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 { 5074, 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 { "10608611 8 18338796822613998369", "12403259 226 18263639585149010053", "12403260 363 18342734071053468805", "12500047 106 18334860566564765231", "12507560 14 18271241604121723022", "12930653 34 18050002495844503114", "13134695 92 18340762642299129756", "13140716 1 18409175411283979547", "13675066 3 18040438815252655985", "14115302 16 18187940447043577727", "14178342 30 17899978523480158163", "14466204 15 18050566236051243401", "14866123 147 16683165034023537378", "15295992 7 18336560339006781273", "17041 49 18199759046017360024", "17804303 29 18334862658150742630", "18186145 218 18341907285596355973", "20369508 70 18412546479105256958", "20600515 1 17986396590239178080", "20645477 56 18261672675085244721", "20645477 70 17988933304960898013", "20671657 1 18411703196610188208", "21501502 16 18271240633527711775", "21524375 3 18188777133080925971", "23366157 5 18114460158511613736", "23402539 116 18128526068905146549", "23419403 2 18116972443828691116", "23557571 272 18051428549593678237", "23558518 356 17897445227194320931", "23559900 14 18413383241935201586", "2748010 2 18262810682341403447", "3286 77 18337391539395284381", "5104073 3 18409736183836331067", "633830 44 18201725020880703757", "7364860 26 18411981382005745640", "74978 22 18411425011472944290", "77188 2 18268427920187117672", "81228 2 17825676818184605003", "9709674 26 18410575136250795963", "9981440 41 17978501263333146536" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 34368, 10, -2 }, { 813, 10, -2 }, { 354, 10, -2 }, { 117, 10, -2 }, { 472, 10, -2 }, { 62, 10, -2 }, { 86, 10, -2 }, { -22, 10, -2 }, { -52, 10, -2 }, { -421, 10, -2 }, { -148, 10, -2 }, { -85, 10, -2 }, { 34, 10, -2 }, { 74, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 645438, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2172, 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, 26, 3, 7, 9, 22, 15, 25, 10, 4, 21, 6, 24, 13, 16, 11, 18, 20, 14, 12, 23, 17, 19, 8, 2, 5 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "18", "1 -0.18", "10 0.28", "11 0.18", "12 -0.15", "15 -0.15", "16 -0.15", "17 0.18", "2 -0.18", "22 0.15", "29 0.15", "3 -0.68", "30 0.15", "4 1.49", "5 -0.35", "6 -0.55", "7 -0.55", "8 0.08", "9 0.28" } }, { 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 { 6, 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 { "1", "6 8 11 12 15 16 17 rings" } } }, count { heavy-atom 17, 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 } } }