PC-Compounds ::= { { id { id cid 122150 }, 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 }, element { cl, s, o, o, o, n, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 2, 2, 3, 6, 6, 6, 7, 7, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14 }, aid2 { 15, 3, 4, 5, 8, 27, 10, 23, 24, 8, 9, 10, 16, 17, 18, 11, 12, 19, 20, 13, 21, 14, 22, 15, 25, 15, 26 }, order { single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, double, single, single, single } }, stereo { tetrahedral { center 7, above 8, top 9, bottom 10, below 16, parity any, type tetrahedral } }, 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 }, conformers { { x { { 46782, 10, -4 }, { -19982, 10, -4 }, { -32373, 10, -4 }, { -2409, 10, -3 }, { -7792, 10, -4 }, { -24856, 10, -4 }, { -10178, 10, -4 }, { -19853, 10, -4 }, { 4288, 10, -4 }, { -11258, 10, -4 }, { 8492, 10, -4 }, { 12701, 10, -4 }, { 21728, 10, -4 }, { 25938, 10, -4 }, { 30452, 10, -4 }, { -12995, 10, -4 }, { -30115, 10, -4 }, { -18098, 10, -4 }, { -4706, 10, -4 }, { -7774, 10, -4 }, { 2186, 10, -4 }, { 927, 10, -3 }, { -24788, 10, -4 }, { -28196, 10, -4 }, { 25135, 10, -4 }, { 32623, 10, -4 }, { -41299, 10, -4 } }, y { { 7736, 10, -4 }, { 14933, 10, -4 }, { 20936, 10, -4 }, { 13918, 10, -4 }, { 21781, 10, -4 }, { -30611, 10, -4 }, { -10813, 10, -4 }, { -1269, 10, -4 }, { -6111, 10, -4 }, { -25311, 10, -4 }, { 132, 10, -4 }, { -8245, 10, -4 }, { 4445, 10, -4 }, { -3933, 10, -4 }, { 2411, 10, -4 }, { -10874, 10, -4 }, { -4943, 10, -4 }, { -4, 10, -2 }, { -31886, 10, -4 }, { -25805, 10, -4 }, { 1555, 10, -4 }, { -13189, 10, -4 }, { -40372, 10, -4 }, { -30523, 10, -4 }, { 93, 10, -2 }, { -5587, 10, -4 }, { 17463, 10, -4 } }, z { { 1715, 10, -4 }, { -1971, 10, -4 }, { 6764, 10, -4 }, { -15844, 10, -4 }, { 1886, 10, -4 }, { 268, 10, -3 }, { -2071, 10, -4 }, { 5127, 10, -4 }, { -1105, 10, -4 }, { 3173, 10, -4 }, { 10447, 10, -4 }, { -1182, 10, -3 }, { 11326, 10, -4 }, { -10941, 10, -4 }, { 632, 10, -4 }, { -127, 10, -2 }, { 3903, 10, -4 }, { 15881, 10, -4 }, { -2669, 10, -4 }, { 13561, 10, -4 }, { 1914, 10, -3 }, { -20856, 10, -4 }, { 5607, 10, -4 }, { -6948, 10, -4 }, { 20436, 10, -4 }, { -19351, 10, -4 }, { 4417, 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 "0001DD2600000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 295649, 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 { 35574, 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 { "1 1 17904203624822936927", "12138202 97 18411411804633060542", "124424 183 18131343086673603930", "12532896 13 18340208475416665343", "12716758 59 18339368474208078058", "13296909 8 18187076299902879004", "13538477 17 18187631506030298170", "13764800 53 18337401452169188921", "13839132 238 18340487772744567876", "14614273 12 18260823796005034247", "14817 1 14308076852835098351", "15219456 202 18130796633383533550", "15775835 57 17895192151938618748", "16945 1 18410298012212586410", "17357779 13 18055901333026073887", "1741750 31 18412263900427361816", "17844478 74 18057893635004895458", "18186145 218 18197501714290909948", "18534176 82 18342453759669854572", "19026448 5 18040713714898174034", "200 152 15068624932767168257", "20645477 56 18409455773626614376", "20711985 344 18338230582810762451", "21501502 16 18341604880901263462", "21524375 3 18198334057625640199", "21930827 45 18412263921670303971", "21947302 44 17986955146240549854", "22802520 49 18130235856462031062", "23402539 116 18340196501063934983", "23402655 69 17202761480095068169", "23419403 2 17485631965010643459", "23493267 7 18341892987655314338", "23526113 38 17775570806122733914", "23557571 272 18270694163574743484", "23559900 14 18271528581911979926", "23598294 1 18335411409026692906", "25 1 17844250622698004673", "2748010 2 17914035745503231744", "305870 269 18046340825576047690", "3071541 236 18335126588344200787", "6333449 129 18411980260592084868", "6442390 28 18197235671743389803", "7364860 26 17473826126358440059", "77492 1 17385723629703492314", "81228 2 18263370338055071363" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 29182, 10, -2 }, { 585, 10, -2 }, { 253, 10, -2 }, { 114, 10, -2 }, { 495, 10, -2 }, { 89, 10, -2 }, { 21, 10, -2 }, { -186, 10, -2 }, { -16, 10, -2 }, { -34, 10, -1 }, { -18, 10, -2 }, { 13, 10, -2 }, { -13, 10, -2 }, { 58, 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 { 578054, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1749, 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 "2012.02.08" }, value ivec { 1, 6, 8, 7, 9, 5, 3, 2, 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 { "22", "1 -0.18", "10 0.27", "11 -0.15", "12 -0.15", "13 -0.15", "14 -0.15", "15 0.18", "2 1.38", "21 0.15", "22 0.15", "23 0.36", "24 0.36", "25 0.15", "26 0.15", "27 0.5", "3 -0.68", "4 -0.65", "5 -0.65", "6 -0.99", "7 0.14", "8 0.11", "9 -0.14" } }, { 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 { 4, 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", "1 5 acceptor", "1 6 cation", "1 6 donor", "4 2 3 4 5 anion", "6 9 11 12 13 14 15 rings" } } }, count { heavy-atom 15, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }