PC-Compounds ::= { { id { id cid 44143989 }, 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, n, 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 } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 11, 12, 12, 13, 13, 14, 15, 15 }, aid2 { 16, 10, 14, 16, 5, 6, 7, 8, 9, 17, 18, 10, 19, 20, 21, 22, 23, 24, 25, 26, 11, 12, 11, 27, 13, 14, 15, 28, 29, 16, 30 }, order { single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, double, 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 }, conformers { { x { { 51491, 10, -4 }, { -303, 10, -2 }, { 31921, 10, -4 }, { -26119, 10, -4 }, { -1142, 10, -3 }, { -32831, 10, -4 }, { -33561, 10, -4 }, { -26892, 10, -4 }, { -3886, 10, -4 }, { -2486, 10, -3 }, { -10098, 10, -4 }, { 10897, 10, -4 }, { 17621, 10, -4 }, { 1844, 10, -3 }, { 31487, 10, -4 }, { 38109, 10, -4 }, { -6307, 10, -4 }, { -11039, 10, -4 }, { -34035, 10, -4 }, { -42803, 10, -4 }, { -44058, 10, -4 }, { -28989, 10, -4 }, { -33385, 10, -4 }, { -3731, 10, -3 }, { -22248, 10, -4 }, { -21832, 10, -4 }, { -4699, 10, -4 }, { 12224, 10, -4 }, { 13821, 10, -4 }, { 36935, 10, -4 } }, y { { -1734, 10, -4 }, { 25414, 10, -4 }, { -5955, 10, -4 }, { -1059, 10, -3 }, { -11443, 10, -4 }, { 1652, 10, -4 }, { -23331, 10, -4 }, { -9683, 10, -4 }, { 1596, 10, -4 }, { 14379, 10, -4 }, { 13506, 10, -4 }, { 864, 10, -4 }, { 5992, 10, -4 }, { -4958, 10, -4 }, { 5152, 10, -4 }, { -861, 10, -4 }, { -19287, 10, -4 }, { -14533, 10, -4 }, { 207, 10, -4 }, { 3179, 10, -4 }, { -2306, 10, -3 }, { -32284, 10, -4 }, { -24483, 10, -4 }, { -9274, 10, -4 }, { -1844, 10, -3 }, { -807, 10, -4 }, { 2288, 10, -3 }, { 10624, 10, -4 }, { -9119, 10, -4 }, { 9071, 10, -4 } }, z { { -857, 10, -4 }, { 2872, 10, -4 }, { 10504, 10, -4 }, { -1704, 10, -4 }, { 2993, 10, -4 }, { 4733, 10, -4 }, { 2689, 10, -4 }, { -17092, 10, -4 }, { 1674, 10, -4 }, { 2837, 10, -4 }, { 1559, 10, -4 }, { 706, 10, -4 }, { -10333, 10, -4 }, { 10765, 10, -4 }, { -10964, 10, -4 }, { -382, 10, -4 }, { -2752, 10, -4 }, { 13528, 10, -4 }, { 15542, 10, -4 }, { 43, 10, -3 }, { -447, 10, -4 }, { -1673, 10, -4 }, { 13585, 10, -4 }, { -20473, 10, -4 }, { -21767, 10, -4 }, { -21018, 10, -4 }, { 698, 10, -4 }, { -18553, 10, -4 }, { 1967, 10, -3 }, { -19476, 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 "02A1957500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 415011, 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 { 25371, 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 { "10616163 171 18410014346734619738", "10680689 15 17917711314121995014", "11315181 36 18259982695943786232", "11578080 2 17752732905720989908", "11615757 297 17530965812733929406", "12236239 1 18040437680864409584", "12346177 29 18201430359599773637", "12500047 106 18200589190107171656", "12553582 1 18196089069868132203", "12932764 1 17632574959132373862", "13024252 1 11241969291923681595", "13296908 3 17131834274272807110", "13538477 17 18334012787507820033", "13583140 156 17417226772696652906", "14144814 61 18040714757926406496", "14289901 80 17703503372309066394", "15279307 12 18188491272383508787", "15653759 3 17561083613793500434", "15669948 3 18411980252181368409", "16752209 62 18340755001541890191", "16945 1 18413390930274606489", "1741750 31 18057329388087544937", "18186145 218 17167865266299673242", "19026448 4 17917993867525828616", "19422 9 18259707804556042762", "19862831 5 17822284716895187110", "200 152 17895191146884428123", "20279233 1 16917351419924255484", "20281475 54 18259696788128575994", "20645477 56 18272093742966424249", "20645477 70 15141226712267999842", "21061003 4 16630245904476681515", "21524375 3 17982447093149279457", "22094290 60 18341896324291099507", "22646028 28 18260829327806957682", "2306618 200 17822282488239645029", "23402539 116 18409728452800316940", "23402655 69 17385715881461041534", "23557571 272 18131355193696041360", "23559900 14 18058452011408762894", "23598291 2 18041292035917211988", "2748010 2 18053649554940152953", "465052 167 17979929520849560151", "474 4 17387423556569724060", "57096353 35 18042132110029655158", "573450 72 18335413543983868578", "6049 1 17560797766371420712", "633830 44 17459209433785483950", "7615 1 18113897169502800452", "77492 1 18040436585721569616", "9709674 26 18412554206042092438" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 31115, 10, -2 }, { 776, 10, -2 }, { 182, 10, -2 }, { 111, 10, -2 }, { 65, 10, -1 }, { 42, 10, -2 }, { -33, 10, -2 }, { -121, 10, -2 }, { -25, 10, -2 }, { -267, 10, -2 }, { 2, 10, -1 }, { 8, 10, -2 }, { -17, 10, -2 }, { -72, 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 { 660926, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1758, 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, 8, 5, 3, 4, 6, 7, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "17", "1 -0.19", "10 0.49", "11 -0.14", "12 0.03", "13 -0.15", "14 0.16", "15 -0.15", "16 0.5", "2 -0.57", "27 0.15", "28 0.15", "29 0.15", "3 -0.62", "30 0.15", "5 0.14", "6 0.06", "9 -0.17" } }, { 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 { 16, 10, -1 } }, { 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 { "5", "1 2 acceptor", "1 3 acceptor", "3 4 7 8 hydrophobe", "6 3 12 13 14 15 16 rings", "6 4 5 6 9 10 11 rings" } } }, count { heavy-atom 16, 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 } } }