PC-Compounds ::= { { id { id cid 653603 }, 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, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53 }, element { o, o, o, n, n, n, n, n, c, c, c, c, 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, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 11, 11, 12, 13, 13, 14, 15, 17, 17, 17, 18, 18, 18, 19, 19, 21, 21, 22, 22, 22, 23, 23, 24, 25, 25, 25, 26, 26, 26, 27, 27, 28, 28, 28 }, aid2 { 16, 20, 27, 28, 9, 10, 12, 15, 16, 21, 10, 15, 20, 22, 40, 12, 45, 17, 18, 29, 11, 14, 16, 13, 14, 20, 30, 19, 31, 32, 33, 34, 35, 36, 23, 26, 24, 37, 25, 38, 39, 24, 41, 42, 27, 43, 44, 46, 47, 48, 49, 50, 51, 52, 53 }, order { double, double, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, 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, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53 }, conformers { { x { { 20987, 10, -4 }, { -28854, 10, -4 }, { -68475, 10, -4 }, { 2074, 10, -4 }, { 34998, 10, -4 }, { 25832, 10, -4 }, { -32622, 10, -4 }, { -21473, 10, -4 }, { 3873, 10, -4 }, { 13279, 10, -4 }, { 11306, 10, -4 }, { -10763, 10, -4 }, { -12663, 10, -4 }, { -1839, 10, -4 }, { 35932, 10, -4 }, { 22765, 10, -4 }, { -4774, 10, -4 }, { 254, 10, -4 }, { 49509, 10, -4 }, { -25407, 10, -4 }, { 46202, 10, -4 }, { -45511, 10, -4 }, { 59865, 10, -4 }, { 58239, 10, -4 }, { -57054, 10, -4 }, { 50805, 10, -4 }, { -57331, 10, -4 }, { -69154, 10, -4 }, { 14273, 10, -4 }, { -2737, 10, -4 }, { -2032, 10, -4 }, { -15485, 10, -4 }, { -3203, 10, -4 }, { 5369, 10, -4 }, { 346, 10, -3 }, { -10449, 10, -4 }, { 44897, 10, -4 }, { -46286, 10, -4 }, { -45866, 10, -4 }, { -28818, 10, -4 }, { 69821, 10, -4 }, { 66895, 10, -4 }, { -56464, 10, -4 }, { -66555, 10, -4 }, { -29787, 10, -4 }, { 61085, 10, -4 }, { 44404, 10, -4 }, { 47901, 10, -4 }, { -58252, 10, -4 }, { -48142, 10, -4 }, { -60217, 10, -4 }, { -70268, 10, -4 }, { -779, 10, -2 } }, y { { -30032, 10, -4 }, { -16823, 10, -4 }, { 6663, 10, -4 }, { 134, 10, -2 }, { -1156, 10, -3 }, { 10173, 10, -4 }, { -15739, 10, -4 }, { 15179, 10, -4 }, { 27992, 10, -4 }, { 4883, 10, -4 }, { -8549, 10, -4 }, { 8102, 10, -4 }, { -6756, 10, -4 }, { -1426, 10, -3 }, { 236, 10, -3 }, { -17851, 10, -4 }, { 34093, 10, -4 }, { 33594, 10, -4 }, { 8389, 10, -4 }, { -13584, 10, -4 }, { -19401, 10, -4 }, { -22276, 10, -4 }, { 189, 10, -4 }, { -14067, 10, -4 }, { -12461, 10, -4 }, { 23302, 10, -4 }, { -189, 10, -3 }, { 16932, 10, -4 }, { 30752, 10, -4 }, { -2509, 10, -3 }, { 44611, 10, -4 }, { 33998, 10, -4 }, { 28982, 10, -4 }, { 28094, 10, -4 }, { 44057, 10, -4 }, { 3354, 10, -3 }, { -30167, 10, -4 }, { -27616, 10, -4 }, { -29688, 10, -4 }, { -12586, 10, -4 }, { 4066, 10, -4 }, { -20299, 10, -4 }, { -7459, 10, -4 }, { -17941, 10, -4 }, { 9425, 10, -4 }, { 26526, 10, -4 }, { 27794, 10, -4 }, { 27302, 10, -4 }, { -6683, 10, -4 }, { 4081, 10, -4 }, { 23235, 10, -4 }, { 12628, 10, -4 }, { 2314, 10, -3 } }, z { { 381, 10, -4 }, { -20723, 10, -4 }, { 9709, 10, -4 }, { -4543, 10, -4 }, { 2722, 10, -4 }, { 302, 10, -4 }, { 2256, 10, -4 }, { -9458, 10, -4 }, { -4512, 10, -4 }, { -2074, 10, -4 }, { -212, 10, -3 }, { -7039, 10, -4 }, { -6995, 10, -4 }, { -4599, 10, -4 }, { 254, 10, -3 }, { 425, 10, -4 }, { 6439, 10, -4 }, { -18207, 10, -4 }, { 5102, 10, -4 }, { -9359, 10, -4 }, { 5187, 10, -4 }, { 2453, 10, -4 }, { 7411, 10, -4 }, { 7471, 10, -4 }, { 906, 10, -4 }, { 4941, 10, -4 }, { 11878, 10, -4 }, { 19509, 10, -4 }, { -2446, 10, -4 }, { -4472, 10, -4 }, { 7863, 10, -4 }, { 4287, 10, -4 }, { 16004, 10, -4 }, { -26185, 10, -4 }, { -18868, 10, -4 }, { -20398, 10, -4 }, { 5213, 10, -4 }, { 11983, 10, -4 }, { -5605, 10, -4 }, { 11137, 10, -4 }, { 9302, 10, -4 }, { 9381, 10, -4 }, { -8846, 10, -4 }, { 888, 10, -4 }, { -10994, 10, -4 }, { 6912, 10, -4 }, { 12605, 10, -4 }, { -4829, 10, -4 }, { 21694, 10, -4 }, { 11701, 10, -4 }, { 19088, 10, -4 }, { 29508, 10, -4 }, { 17389, 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 "0009F92300000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 822722, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 50802, 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 { "10190108 129 18189629258370526858", "10688039 33 18040710368332920716", "10906281 52 18189350106907644070", "1100329 8 18049719921493470630", "11089746 13 17418087745998483227", "11297750 10 17480324283118506143", "12107183 9 18410299099567196019", "12236239 1 18060137686434100855", "12422481 6 18412829075253054477", "13140716 1 18412252931181432732", "13257819 101 14404911254363100321", "13782708 43 16588018061021999603", "14251764 18 18413109485690019803", "14790565 3 17687193392489931725", "14849402 71 18120942960542068977", "14955137 171 18338518663161778844", "15042514 8 18263923245984616509", "15131766 46 15121504892918654426", "15196674 1 18337379488328695414", "15238133 3 18262533554024330583", "16110190 28 18412265043147255135", "17492 89 18263632971411629354", "17980427 23 18060423513145956405", "18785283 64 17680712832379527605", "20642791 178 18045508774441771861", "20739085 24 18336553792949107596", "20775438 99 11605393185002485699", "21267235 1 18408882932970399182", "21304253 13 18343864437278263977", "21421861 104 18261667069831631898", "21641784 216 18114187423930761396", "21792934 111 18338498803502320024", "23522609 53 18191608499533500645", "23845131 108 17474389076191432145", "24771293 8 18127401474916827336", "2838139 119 12391522983329500355", "350125 39 18411130330495171744", "5028188 123 17917435388960358718", "5104073 3 18338220580321975826", "6009941 240 17385721336634178453", "6328613 192 18201720682462354233", "9709674 26 18125427623895605950" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 53371, 10, -2 }, { 1503, 10, -2 }, { 355, 10, -2 }, { 128, 10, -2 }, { 1183, 10, -2 }, { 212, 10, -2 }, { 15, 10, -2 }, { -219, 10, -2 }, { -913, 10, -2 }, { -24, 10, -2 }, { 48, 10, -2 }, { 166, 10, -2 }, { 51, 10, -2 }, { -135, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1131172, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2951, 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, 18, 29, 23, 17, 27, 6, 16, 36, 14, 4, 8, 31, 22, 9, 3, 35, 33, 12, 28, 15, 24, 13, 2, 34, 5, 11, 25, 32, 21, 10, 7, 30, 26, 19, 20 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "31", "1 -0.57", "10 0.27", "11 0.01", "12 0.49", "13 0.03", "14 -0.15", "15 0.5", "16 0.62", "19 -0.12", "2 -0.57", "20 0.62", "21 -0.04", "22 0.3", "23 -0.15", "24 -0.15", "26 0.14", "27 0.28", "28 0.28", "3 -0.56", "30 0.15", "37 0.15", "4 -0.52", "40 0.37", "41 0.15", "42 0.15", "45 0.4", "5 -0.23", "6 -0.62", "7 -0.73", "8 -0.85", "9 0.37" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.9.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 7, 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 { "10", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 7 donor", "1 8 donor", "3 4 8 12 cation", "3 9 17 18 hydrophobe", "6 4 10 11 12 13 14 rings", "6 5 15 19 21 23 24 rings", "6 5 6 10 11 15 16 rings" } } }, count { heavy-atom 28, 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 2 } } }