PC-Compounds ::= { { id { id cid 54732014 }, 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, 31, 32 }, element { o, o, n, c, c, c, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 8, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 15, 16, 16, 17, 18, 18, 19 }, aid2 { 7, 32, 9, 8, 9, 20, 6, 7, 9, 7, 8, 11, 10, 12, 13, 14, 15, 16, 21, 18, 22, 17, 23, 19, 24, 25, 26, 27, 17, 28, 29, 19, 30, 31 }, order { single, single, double, single, single, single, single, double, single, single, single, double, single, double, double, double, single, single, single, single, single, single, single, single, single, single, single, single, double, 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, 31, 32 }, conformers { { x { { -1324, 10, -4 }, { 6624, 10, -4 }, { -14907, 10, -4 }, { 3772, 10, -4 }, { -19496, 10, -4 }, { 18327, 10, -4 }, { -4977, 10, -4 }, { -24113, 10, -4 }, { -1247, 10, -4 }, { 25852, 10, -4 }, { -28933, 10, -4 }, { 24563, 10, -4 }, { -37792, 10, -4 }, { 39613, 10, -4 }, { 19508, 10, -4 }, { -42613, 10, -4 }, { -47034, 10, -4 }, { 38325, 10, -4 }, { 45851, 10, -4 }, { -18551, 10, -4 }, { -26038, 10, -4 }, { 18849, 10, -4 }, { -41327, 10, -4 }, { 45634, 10, -4 }, { 12295, 10, -4 }, { 14468, 10, -4 }, { 26919, 10, -4 }, { -49819, 10, -4 }, { -5767, 10, -3 }, { 43183, 10, -4 }, { 56566, 10, -4 }, { -689, 10, -3 } }, y { { 21542, 10, -4 }, { -25689, 10, -4 }, { -17984, 10, -4 }, { -2059, 10, -4 }, { 5802, 10, -4 }, { 202, 10, -4 }, { 8221, 10, -4 }, { -7407, 10, -4 }, { -1623, 10, -3 }, { 1345, 10, -4 }, { 16174, 10, -4 }, { 1209, 10, -4 }, { -10279, 10, -4 }, { 3494, 10, -4 }, { 319, 10, -4 }, { 13342, 10, -4 }, { 135, 10, -4 }, { 3359, 10, -4 }, { 4502, 10, -4 }, { -27468, 10, -4 }, { 26641, 10, -4 }, { 338, 10, -4 }, { -20556, 10, -4 }, { 4412, 10, -4 }, { 8418, 10, -4 }, { -9327, 10, -4 }, { 1069, 10, -4 }, { 2147, 10, -3 }, { -2036, 10, -4 }, { 4143, 10, -4 }, { 6176, 10, -4 }, { 26377, 10, -4 } }, z { { -1209, 10, -4 }, { -1372, 10, -4 }, { -734, 10, -4 }, { -1336, 10, -4 }, { -641, 10, -4 }, { -1787, 10, -4 }, { -1084, 10, -4 }, { -476, 10, -4 }, { -1152, 10, -4 }, { 9901, 10, -4 }, { -377, 10, -4 }, { -14223, 10, -4 }, { -59, 10, -4 }, { 9156, 10, -4 }, { 234, 10, -2 }, { 41, 10, -4 }, { 202, 10, -4 }, { -1497, 10, -3 }, { -3281, 10, -4 }, { -604, 10, -4 }, { -65, 10, -3 }, { -23434, 10, -4 }, { 64, 10, -4 }, { 18156, 10, -4 }, { 24901, 10, -4 }, { 24598, 10, -4 }, { 31437, 10, -4 }, { 205, 10, -4 }, { 518, 10, -4 }, { -24653, 10, -4 }, { -3865, 10, -4 }, { 5112, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "034324EE00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 638284, 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 { 30471, 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 { "10498660 4 18411699850888979205", "10646746 165 18343299262452213584", "11132069 177 18409730651480720053", "11578080 2 12750106577637061530", "11963148 33 18262516022174979475", "12236239 1 17749107807646860724", "12403814 3 17458060456956244973", "12670546 56 16877935036291523501", "13140716 1 18122348140886757643", "13538477 17 17895473751558889458", "13544592 145 17988934366150135894", "13583140 156 16443068326667281605", "13760787 19 17312823805447948643", "14289901 80 15791725317415595333", "14341114 328 17385726897872931113", "15196674 1 18410576137347005815", "15342168 16 15142108636710625998", "15375358 24 18060419131535450972", "15375462 189 17748819717861650656", "15536298 74 18269839726754409527", "15848702 151 15698008422136320413", "1601671 61 18408605825342419469", "16752209 62 18336818788432033667", "16945 1 18411133667220459135", "17804303 29 18341331192868818753", "18186145 218 17561083605166740091", "200 152 16153420657977582141", "20028762 73 17985551298032725015", "20233049 118 18334858333245282668", "20510252 161 18272371957873007889", "20645476 183 17749677397150593479", "20645477 70 15213285422591197146", "20715895 44 17246090948913944405", "21033648 29 17418084413114418129", "23175994 123 16988574519502952480", "23366157 5 17897731950615896090", "23402539 116 18343015610306840364", "23493267 7 18041009448259323187", "23557571 272 17703223039904764079", "23559900 14 18272378559954666556", "2748010 2 17906168804600099839", "296302 2 15791736312394632053", "34934 24 18339355267753062893", "350125 39 17977952288992088188", "474 4 16952262151663867412", "4990 188 17704357653862114790", "5104073 3 18265903454385001331", "53812653 166 18272646835906110529", "633830 44 17917986179023075057", "69090 78 17346595304905191175", "7364860 26 18056477249037693470", "77492 1 17676483982216088278", "8272917 22 16660637410653380418" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 37429, 10, -2 }, { 864, 10, -2 }, { 174, 10, -2 }, { 125, 10, -2 }, { 153, 10, -2 }, { 49, 10, -2 }, { 45, 10, -2 }, { -193, 10, -2 }, { -51, 10, -2 }, { 115, 10, -2 }, { -11, 10, -2 }, { -168, 10, -2 }, { -8, 10, -2 }, { -8, 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 { 831681, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1993, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2011.09.13" }, value ivec { 1, 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 { "29", "1 -0.53", "10 -0.14", "11 -0.15", "12 -0.15", "13 -0.15", "14 -0.15", "15 0.14", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.57", "20 0.37", "21 0.15", "22 0.15", "23 0.15", "24 0.15", "28 0.15", "29 0.15", "3 -0.55", "30 0.15", "31 0.15", "32 0.45", "4 -0.01", "5 0.03", "6 0.03", "7 0.05", "8 0.12", "9 0.62" } }, { 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 { 1, 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 { "6", "1 1 donor", "1 2 acceptor", "1 3 donor", "6 3 4 5 7 8 9 rings", "6 5 8 11 13 16 17 rings", "6 6 10 12 14 18 19 rings" } } }, count { heavy-atom 19, 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 15 } } }