PC-Compounds ::= { { id { id cid 4962402 }, 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 }, element { s, n, n, n, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 4, 4, 4, 5, 5, 6, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 13 }, aid2 { 14, 5, 6, 9, 6, 7, 14, 24, 25, 7, 10, 8, 11, 14, 15, 16, 17, 18, 19, 12, 20, 13, 21, 13, 22, 23 }, order { double, single, single, single, double, single, single, single, single, single, double, single, double, single, single, single, single, single, single, 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 }, conformers { { x { { 38642, 10, -4 }, { -2109, 10, -4 }, { 4451, 10, -4 }, { 35, 10, -1 }, { -13655, 10, -4 }, { 8428, 10, -4 }, { -9293, 10, -4 }, { 22454, 10, -4 }, { -1282, 10, -4 }, { -27127, 10, -4 }, { -18799, 10, -4 }, { -36451, 10, -4 }, { -32381, 10, -4 }, { 32123, 10, -4 }, { 24499, 10, -4 }, { 24225, 10, -4 }, { 458, 10, -3 }, { 3579, 10, -4 }, { -11236, 10, -4 }, { -3038, 10, -3 }, { -15738, 10, -4 }, { -47065, 10, -4 }, { -39864, 10, -4 }, { 31012, 10, -4 }, { 41282, 10, -4 } }, y { { -9583, 10, -4 }, { 13094, 10, -4 }, { -8135, 10, -4 }, { -76, 10, -2 }, { 5695, 10, -4 }, { 4391, 10, -4 }, { -7522, 10, -4 }, { 9031, 10, -4 }, { 27524, 10, -4 }, { 9316, 10, -4 }, { -1787, 10, -3 }, { -1111, 10, -4 }, { -14468, 10, -4 }, { -2763, 10, -4 }, { 15197, 10, -4 }, { 15226, 10, -4 }, { 30834, 10, -4 }, { 30488, 10, -4 }, { 31963, 10, -4 }, { 19649, 10, -4 }, { -2828, 10, -3 }, { 1234, 10, -4 }, { -22353, 10, -4 }, { -3575, 10, -4 }, { -15469, 10, -4 } }, z { { -13205, 10, -4 }, { -178, 10, -4 }, { 363, 10, -4 }, { 13104, 10, -4 }, { -185, 10, -4 }, { 156, 10, -4 }, { 156, 10, -4 }, { 242, 10, -4 }, { -468, 10, -4 }, { -45, 10, -3 }, { 239, 10, -4 }, { -36, 10, -3 }, { -23, 10, -4 }, { 611, 10, -4 }, { -8589, 10, -4 }, { 912, 10, -3 }, { 8143, 10, -4 }, { -9799, 10, -4 }, { 45, 10, -4 }, { -723, 10, -4 }, { 501, 10, -4 }, { -561, 10, -4 }, { 37, 10, -4 }, { 21524, 10, -4 }, { 14351, 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 "004BB86200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 274675, 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 { 20404, 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 { "10130415 120 18335417993126881857", "10465860 71 18336562572215682316", "10618630 7 18412547604645151302", "10751810 167 18186529799468739262", "11132069 177 18342171150621304883", "11543360 7 15574720243490942299", "11769659 78 18337665438028462027", "12032990 46 18412270553194728495", "12932764 1 17822006506209646404", "13296908 3 18341614845188155126", "14144814 61 18408038519954283642", "14252887 29 18272094941425589834", "14289901 80 16630517466579195466", "14325111 11 18410292544613756041", "14911166 2 18409161113363874101", "15375462 189 18040712550191982019", "15536298 74 18341333404745470448", "15848700 24 18343579659386780502", "16752209 62 18190734241628226064", "16945 1 18338233752237760992", "17804303 29 18341898497581351065", "18186145 218 17968094248152396950", "193761 8 17617939132553856329", "20281407 28 18343025484331281842", "20510252 161 18272368616446519440", "20645476 183 17531260490408985614", "20645477 70 18050562147617014791", "21029758 27 18187096069737854965", "21267235 1 18409457998077016251", "21501502 16 18194967572281071429", "21501925 9 18339631356218272704", "2334 1 18265894846452985176", "23402539 116 18272358751243893221", "23463225 33 18408038524338824090", "23552423 10 17902229245526019053", "23559900 14 18342459189125714982", "2748010 2 18339072808453569749", "5902787 121 18335696208376454186", "7364860 26 18053667159415487456", "77492 1 17603588495750834762", "81228 2 18339651022873962944", "8809292 202 18261397805557433899" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 27702, 10, -2 }, { 66, 10, -1 }, { 202, 10, -2 }, { 85, 10, -2 }, { 28, 10, -1 }, { 101, 10, -2 }, { 0, 10, 0 }, { -279, 10, -2 }, { -49, 10, -2 }, { -64, 10, -2 }, { -11, 10, -2 }, { 88, 10, -2 }, { -21, 10, -2 }, { 23, 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 { 583829, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1594, 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, 5, 9, 12, 4, 11, 8, 6, 2, 10, 7, 3 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "20", "1 -0.38", "10 -0.15", "11 -0.15", "12 -0.15", "13 -0.15", "14 0.38", "2 0.05", "20 0.15", "21 0.15", "22 0.15", "23 0.15", "24 0.37", "25 0.37", "3 -0.57", "4 -0.8", "5 -0.15", "6 0.01", "7 0.23", "8 0.24", "9 0.26" } }, { 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 { 2, 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 { "4", "1 1 acceptor", "3 2 3 6 cation", "5 2 3 5 6 7 rings", "6 5 7 10 11 12 13 rings" } } }, count { heavy-atom 14, 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 5 } } }