PC-Compounds ::= { { id { id cid 4289213 }, 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 }, element { s, o, o, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 12, 14, 14, 14, 15, 16, 16, 17, 19, 19, 19, 20, 20, 20, 21, 21, 22, 22, 23, 23, 24 }, aid2 { 11, 15, 13, 18, 7, 19, 20, 8, 13, 30, 9, 18, 33, 8, 25, 26, 27, 28, 11, 12, 12, 13, 16, 17, 29, 15, 18, 21, 22, 17, 31, 32, 34, 35, 36, 37, 38, 39, 23, 40, 24, 41, 24, 42, 43 }, order { single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, double, double, double, single, single, single, single, single, single, single, single, single, single, 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, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43 }, conformers { { x { { 29108, 10, -4 }, { -28927, 10, -4 }, { 42259, 10, -4 }, { -71071, 10, -4 }, { -34143, 10, -4 }, { 21318, 10, -4 }, { -57582, 10, -4 }, { -47636, 10, -4 }, { 11457, 10, -4 }, { -12173, 10, -4 }, { 13638, 10, -4 }, { -1589, 10, -4 }, { -25547, 10, -4 }, { 41301, 10, -4 }, { 3953, 10, -3 }, { -9907, 10, -4 }, { 2895, 10, -4 }, { 35019, 10, -4 }, { -74928, 10, -4 }, { -80647, 10, -4 }, { 499, 10, -2 }, { 46351, 10, -4 }, { 56574, 10, -4 }, { 548, 10, -2 }, { -54787, 10, -4 }, { -56935, 10, -4 }, { -48027, 10, -4 }, { -49396, 10, -4 }, { -3383, 10, -4 }, { -30839, 10, -4 }, { -17874, 10, -4 }, { 4318, 10, -4 }, { 17688, 10, -4 }, { -73348, 10, -4 }, { -69657, 10, -4 }, { -85555, 10, -4 }, { -9069, 10, -3 }, { -81118, 10, -4 }, { -77969, 10, -4 }, { 5145, 10, -3 }, { 45167, 10, -4 }, { 63166, 10, -4 }, { 60003, 10, -4 } }, y { { 8698, 10, -4 }, { -17679, 10, -4 }, { -26571, 10, -4 }, { 23, 10, -3 }, { 4797, 10, -4 }, { -17622, 10, -4 }, { 2433, 10, -4 }, { 29, 10, -2 }, { -779, 10, -3 }, { -2212, 10, -4 }, { 4373, 10, -4 }, { -11099, 10, -4 }, { -5749, 10, -4 }, { -3629, 10, -4 }, { 8063, 10, -4 }, { 10011, 10, -4 }, { 13235, 10, -4 }, { -16593, 10, -4 }, { 10906, 10, -4 }, { -61, 10, -3 }, { -3591, 10, -4 }, { 19716, 10, -4 }, { 8063, 10, -4 }, { 19721, 10, -4 }, { -5762, 10, -4 }, { 11695, 10, -4 }, { -633, 10, -3 }, { 11355, 10, -4 }, { -20656, 10, -4 }, { 14378, 10, -4 }, { 1711, 10, -3 }, { 22674, 10, -4 }, { -27045, 10, -4 }, { 20895, 10, -4 }, { 10137, 10, -4 }, { 10047, 10, -4 }, { -2855, 10, -4 }, { 8691, 10, -4 }, { -8772, 10, -4 }, { -12603, 10, -4 }, { 28952, 10, -4 }, { 8021, 10, -4 }, { 28814, 10, -4 } }, z { { -1915, 10, -3 }, { 284, 10, -3 }, { -694, 10, -4 }, { 3513, 10, -4 }, { 5147, 10, -4 }, { -2458, 10, -4 }, { -154, 10, -3 }, { 9966, 10, -4 }, { -4803, 10, -4 }, { -2628, 10, -4 }, { -11428, 10, -4 }, { -759, 10, -4 }, { 1852, 10, -4 }, { 2576, 10, -4 }, { -4849, 10, -4 }, { -8821, 10, -4 }, { -13307, 10, -4 }, { -801, 10, -4 }, { 12762, 10, -4 }, { -7533, 10, -4 }, { 13679, 10, -4 }, { -1044, 10, -4 }, { 17423, 10, -4 }, { 10057, 10, -4 }, { -8289, 10, -4 }, { -7411, 10, -4 }, { 15865, 10, -4 }, { 16678, 10, -4 }, { 4147, 10, -4 }, { 4718, 10, -4 }, { -10832, 10, -4 }, { -18535, 10, -4 }, { -1176, 10, -4 }, { 8534, 10, -4 }, { 22321, 10, -4 }, { 15345, 10, -4 }, { -3769, 10, -4 }, { -13314, 10, -4 }, { -14335, 10, -4 }, { 19568, 10, -4 }, { -6672, 10, -4 }, { 26052, 10, -4 }, { 12919, 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 "004172BD00000003" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 839547, 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 { 40609, 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 { "10 15 17968095356285951865", "10165383 225 18411982495119868900", "10498660 4 14333124213400307650", "10591671 39 14836124381854227361", "10670039 82 14189309157391346034", "11408170 132 12247129546619864859", "11719270 70 17967816046431766083", "11796584 16 14129353883039069817", "12236239 1 18272653425045520423", "125118 31 18343024346582141497", "12516196 113 18413671310182629001", "12596602 18 18060139821660276539", "12616971 3 17168143489822883559", "12730499 353 12751241402200686253", "13533116 47 18340210691393177082", "13540713 4 17971741187031200060", "13685833 64 12901539152992099152", "13782708 43 15213594446263786321", "14170010 4 18333734619951365501", "14347332 77 8213876863710283259", "14347424 109 16877940568288957412", "14528608 73 12823301190745134952", "15142383 8 16298379167572451797", "15183329 4 16370727002969002949", "15475509 35 16951114077099169882", "1813 80 16443350866500398814", "1979834 28 18334862701506487166", "20157964 124 18341895186093149978", "20511986 3 18340476829590241655", "20567600 234 18342452660063541305", "21130935 74 18411705362007461363", "21150785 3 14620794929211360849", "21344244 181 8646771122700404361", "21360443 126 15267052658640946765", "21792934 111 18188205404188075365", "21859007 373 17313369090575422093", "22149856 69 18337409153863176449", "22182313 1 17896025573462907750", "22224240 67 18411131463422227514", "23081809 10 12829499155830678979", "23424782 7 13038895664978355037", "23559900 14 18114195124754602214", "3004659 81 16950575371370827630", "3472631 163 17489305343122713112", "34797466 226 16774085080885133125", "4072396 5 18187366544823097461", "4340502 62 18410011039509081254", "465052 167 16153708726214323952", "5104073 3 18189612744268863377", "8988823 20 18411698798637692604" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 47108, 10, -2 }, { 1903, 10, -2 }, { 188, 10, -2 }, { 14, 10, -1 }, { 3754, 10, -2 }, { 56, 10, -2 }, { 1, 10, -2 }, { -471, 10, -2 }, { 718, 10, -2 }, { -278, 10, -2 }, { -2, 10, -2 }, { -101, 10, -2 }, { -53, 10, -2 }, { -9, 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 { 997518, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 264, 10, 0 } } } } }, 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 { 3, 25, 7, 27, 22, 11, 29, 2, 13, 21, 24, 17, 10, 16, 6, 26, 14, 28, 18, 30, 20, 8, 12, 5, 15, 4, 23, 1, 19, 9 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "33", "1 -0.2", "10 0.09", "11 0.1", "12 -0.15", "13 0.54", "14 0.09", "15 0.1", "16 -0.15", "17 -0.15", "18 0.54", "19 0.27", "2 -0.57", "20 0.27", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "29 0.15", "3 -0.57", "30 0.37", "31 0.15", "32 0.15", "33 0.37", "4 -0.81", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "5 -0.73", "6 -0.55", "7 0.27", "8 0.3", "9 0.12" } }, { 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 { 54, 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 { "8", "1 2 acceptor", "1 3 acceptor", "1 4 cation", "1 5 donor", "1 6 donor", "6 14 15 21 22 23 24 rings", "6 9 10 11 12 16 17 rings", "7 1 6 9 11 14 15 18 rings" } } }, count { heavy-atom 24, 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 4 } } }