PC-Compound ::= { id { id cid 754607 }, 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 }, element { cl, o, o, o, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 9, 9, 9, 11, 11, 13, 13, 14, 14, 15, 16, 16, 17, 17, 18, 18, 19, 20, 20 }, aid2 { 15, 8, 10, 12, 8, 9, 10, 10, 12, 24, 8, 11, 12, 14, 21, 22, 13, 23, 15, 16, 20, 25, 17, 18, 26, 19, 27, 19, 28, 29, 30, 31 }, order { single, double, double, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, double, single, double, single, single, single, single, double, single, single, single, single } }, stereo { planar { left 7, ltop 8, lbottom 12, right 11, rtop 13, rbottom 23, parity any, type planar } }, 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 }, conformers { { x { { -19644, 10, -4 }, { -2426, 10, -4 }, { 4265, 10, -3 }, { 1121, 10, -3 }, { 20213, 10, -4 }, { 26591, 10, -4 }, { 3279, 10, -4 }, { 6451, 10, -4 }, { 23828, 10, -4 }, { 30661, 10, -4 }, { -9575, 10, -4 }, { 1372, 10, -3 }, { -20681, 10, -4 }, { 2522, 10, -3 }, { -26168, 10, -4 }, { -26473, 10, -4 }, { -37013, 10, -4 }, { -37318, 10, -4 }, { -42588, 10, -4 }, { 18062, 10, -4 }, { 33377, 10, -4 }, { 163, 10, -2 }, { -12298, 10, -4 }, { 34065, 10, -4 }, { 3263, 10, -3 }, { -22536, 10, -4 }, { -41241, 10, -4 }, { -41658, 10, -4 }, { -51031, 10, -4 }, { 19597, 10, -4 }, { 10596, 10, -4 } }, y { { -346, 10, -4 }, { -1017, 10, -3 }, { 1959, 10, -4 }, { 34053, 10, -4 }, { -465, 10, -3 }, { 17572, 10, -4 }, { 12177, 10, -4 }, { -1897, 10, -4 }, { -1837, 10, -3 }, { 4641, 10, -4 }, { 15798, 10, -4 }, { 22417, 10, -4 }, { 699, 10, -3 }, { -26327, 10, -4 }, { -88, 10, -3 }, { 6077, 10, -4 }, { -9319, 10, -4 }, { -2363, 10, -4 }, { -10059, 10, -4 }, { -37303, 10, -4 }, { -18477, 10, -4 }, { -22672, 10, -4 }, { 26, 10, -1 }, { 24311, 10, -4 }, { -23077, 10, -4 }, { 11986, 10, -4 }, { -1539, 10, -3 }, { -2943, 10, -4 }, { -16631, 10, -4 }, { -42716, 10, -4 }, { -41052, 10, -4 } }, z { { -25609, 10, -4 }, { 5639, 10, -4 }, { 3743, 10, -4 }, { -5267, 10, -4 }, { 4504, 10, -4 }, { -705, 10, -4 }, { 2, 10, -3 }, { 3623, 10, -4 }, { 7932, 10, -4 }, { 2607, 10, -4 }, { -1197, 10, -4 }, { -2279, 10, -4 }, { 728, 10, -4 }, { -4619, 10, -4 }, { -9604, 10, -4 }, { 13531, 10, -4 }, { -7208, 10, -4 }, { 15925, 10, -4 }, { 5557, 10, -4 }, { -7321, 10, -4 }, { 13301, 10, -4 }, { 14637, 10, -4 }, { -3791, 10, -4 }, { -2136, 10, -4 }, { -11882, 10, -4 }, { 21782, 10, -4 }, { -15173, 10, -4 }, { 25863, 10, -4 }, { 7424, 10, -4 }, { -16593, 10, -4 }, { -41, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "000B83AF00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 528246, 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 { 40596, 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 { "11582403 64 15733385368059452005", "12236239 1 17988646345854197497", "12363563 72 18115302246468217506", "12553582 1 18195248802139256214", "13140716 1 18120655996369813984", "13965767 371 17198864802570654977", "14863182 85 18336838549871916470", "15375462 189 18060137660864257361", "15422964 175 18336550404230453842", "15635459 17 18187364333152602683", "16945 1 18336547204501242200", "1813 80 18127426561187638390", "18927931 339 17833266420460457050", "200 152 18340198691729065449", "20645477 70 18335410301373321663", "22112679 90 17560237063129331133", "22445834 79 18202283610851157521", "2255824 54 18266184009563957260", "2334 1 17759807343900932616", "23557571 272 16732693957204604453", "23598288 3 17560799875711987433", "23598291 2 17987805107204347207", "238 59 17829004957860760463", "2748010 2 18191857925548254260", "7097593 13 18200325324870849881", "7364860 26 18411143558166002104", "77492 1 17988368190750316353", "81228 2 17616795653193319288", "8272917 22 18410863174532945173", "84936 31 18190185765988957893", "9709674 26 18334018302425481835" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 38589, 10, -2 }, { 69, 10, -1 }, { 314, 10, -2 }, { 143, 10, -2 }, { 194, 10, -2 }, { 85, 10, -2 }, { -64, 10, -2 }, { 232, 10, -2 }, { 133, 10, -2 }, { -352, 10, -2 }, { -76, 10, -2 }, { 151, 10, -2 }, { 2, 10, -1 }, { 3, 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 { 818952, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2142, 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, 3, 5, 6, 2, 7, 4 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "29", "1 -0.18", "10 0.69", "11 -0.18", "12 0.62", "13 0.03", "14 -0.29", "15 0.18", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.57", "20 -0.3", "23 0.15", "24 0.37", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.57", "30 0.15", "31 0.15", "4 -0.57", "5 -0.42", "6 -0.49", "7 0.03", "8 0.62", "9 0.44" } }, { 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 { 34, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.02.08" }, value slist { "8", "1 2 acceptor", "1 20 hydrophobe", "1 3 acceptor", "1 4 acceptor", "1 6 donor", "1 7 anion", "6 13 15 16 17 18 19 rings", "6 5 6 7 8 10 12 rings" } } }, count { heavy-atom 20, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers 3 } }