PC-Compounds ::= { { id { id cid 54705891 }, 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 }, element { o, o, n, c, c, c, c, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 8, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 26, 27 }, aid2 { 8, 39, 7, 5, 7, 10, 6, 7, 8, 9, 11, 12, 28, 29, 9, 30, 13, 14, 15, 16, 17, 18, 19, 31, 20, 32, 21, 33, 22, 34, 23, 35, 24, 36, 25, 37, 25, 38, 26, 40, 26, 41, 27, 42, 27, 43, 44, 45, 46 }, order { single, single, double, single, single, single, single, single, double, double, single, single, single, single, single, single, double, single, double, single, double, single, single, single, double, single, single, single, double, single, single, single, double, single, double, single, single, single, double, single, single, single, double, 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 }, conformers { { x { { 15689, 10, -4 }, { 13344, 10, -4 }, { -5762, 10, -4 }, { 15877, 10, -4 }, { -11319, 10, -4 }, { 30231, 10, -4 }, { 7816, 10, -4 }, { 978, 10, -3 }, { -3964, 10, -4 }, { -13461, 10, -4 }, { -24919, 10, -4 }, { 38767, 10, -4 }, { -24595, 10, -4 }, { -9764, 10, -4 }, { -34183, 10, -4 }, { -28478, 10, -4 }, { 45719, 10, -4 }, { 39741, 10, -4 }, { -32033, 10, -4 }, { -172, 10, -2 }, { -4701, 10, -3 }, { -41303, 10, -4 }, { 53647, 10, -4 }, { 47666, 10, -4 }, { -28334, 10, -4 }, { -50569, 10, -4 }, { 5462, 10, -3 }, { 30819, 10, -4 }, { 34502, 10, -4 }, { -811, 10, -3 }, { -27542, 10, -4 }, { -1168, 10, -4 }, { -31648, 10, -4 }, { -21365, 10, -4 }, { 45057, 10, -4 }, { 345, 10, -2 }, { -40686, 10, -4 }, { -14334, 10, -4 }, { 9248, 10, -4 }, { -54232, 10, -4 }, { -4406, 10, -3 }, { 5906, 10, -3 }, { 48445, 10, -4 }, { -34123, 10, -4 }, { -60553, 10, -4 }, { 60796, 10, -4 } }, y { { 33134, 10, -4 }, { -14457, 10, -4 }, { -2248, 10, -4 }, { 897, 10, -3 }, { 10499, 10, -4 }, { 6942, 10, -4 }, { -368, 10, -3 }, { 20804, 10, -4 }, { 21584, 10, -4 }, { -14397, 10, -4 }, { 12445, 10, -4 }, { 2439, 10, -4 }, { -16508, 10, -4 }, { -24019, 10, -4 }, { 20233, 10, -4 }, { 6491, 10, -4 }, { -9629, 10, -4 }, { 10327, 10, -4 }, { -28241, 10, -4 }, { -35752, 10, -4 }, { 22067, 10, -4 }, { 8326, 10, -4 }, { -13809, 10, -4 }, { 6148, 10, -4 }, { -37864, 10, -4 }, { 16113, 10, -4 }, { -592, 10, -3 }, { -118, 10, -4 }, { 16276, 10, -4 }, { 31424, 10, -4 }, { -9181, 10, -4 }, { -22478, 10, -4 }, { 24892, 10, -4 }, { 575, 10, -4 }, { -15883, 10, -4 }, { 19812, 10, -4 }, { -29897, 10, -4 }, { -43235, 10, -4 }, { 40188, 10, -4 }, { 28115, 10, -4 }, { 3732, 10, -4 }, { -23206, 10, -4 }, { 12301, 10, -4 }, { -47, 10, -1 }, { 17546, 10, -4 }, { -9171, 10, -4 } }, z { { 10388, 10, -4 }, { 11163, 10, -4 }, { 4961, 10, -4 }, { 10691, 10, -4 }, { 2952, 10, -4 }, { 14634, 10, -4 }, { 8813, 10, -4 }, { 8872, 10, -4 }, { 4783, 10, -4 }, { 365, 10, -3 }, { -2529, 10, -4 }, { 3123, 10, -4 }, { 11783, 10, -4 }, { -5746, 10, -4 }, { 4404, 10, -4 }, { -14629, 10, -4 }, { 3895, 10, -4 }, { -8339, 10, -4 }, { 1052, 10, -3 }, { -701, 10, -3 }, { -763, 10, -4 }, { -19798, 10, -4 }, { -6794, 10, -4 }, { -19029, 10, -4 }, { 1124, 10, -4 }, { -12865, 10, -4 }, { -18256, 10, -4 }, { 23018, 10, -4 }, { 18538, 10, -4 }, { 2737, 10, -4 }, { 19252, 10, -4 }, { -12219, 10, -4 }, { 13896, 10, -4 }, { -20334, 10, -4 }, { 12758, 10, -4 }, { -9101, 10, -4 }, { 16871, 10, -4 }, { -14341, 10, -4 }, { 8615, 10, -4 }, { 4643, 10, -4 }, { -29245, 10, -4 }, { -6194, 10, -4 }, { -27944, 10, -4 }, { 14, 10, -3 }, { -16893, 10, -4 }, { -26578, 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 "0342BEE300000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1023328, 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 { 30448, 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 { "105312 117 18261109626078336429", "10693767 8 17700672013903751903", "11991303 11 18040149613836073479", "12616971 3 16588299484780531024", "12643181 29 18339081485232182062", "12714826 92 18338241582110925882", "12788726 201 17914053092955365800", "13135754 10 18115036328437974819", "13140716 1 18192408952398604328", "13149001 5 18341319080734269169", "13540713 4 18268701895296563136", "13690498 29 18193851546209117694", "13726171 33 18268170793111385480", "14251757 5 18410016507160977612", "14790565 3 18123757456589789177", "15163728 17 17607798405641651957", "15420108 30 16409307572802276209", "17492 54 18189039929176086869", "19319366 153 17749945553502220522", "20775438 99 17123904729926636375", "21307412 95 18130799901848605566", "21344244 181 18058148687939199751", "21521239 73 17774138159836046101", "21781051 124 18260834813165587867", "22182313 1 18198051689232630176", "22849339 104 18410581703340109983", "22907989 373 18263361546261895237", "23227448 37 17023195928199579725", "23559900 14 18342175575366508840", "23566358 2 18123469642467890816", "23569914 2 14275394423649986262", "3298306 158 18340199679223553023", "340366 18 18187369822242204524", "350125 39 18334582377913145841", "3729539 64 18121497955756985990", "404807 14 15048106726984954940", "4058900 60 17972880255455867289", "44062 13 18410016550321562686", "460360 51 18338229483377996296", "59755656 520 18270694073723315577", "613672 6 17988651757760800262", "70251023 43 17977386358548206723", "7237137 82 18261401099533203086", "7399639 24 17479443994989730488", "9709674 26 18127676322226087793" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 53893, 10, -2 }, { 1099, 10, -2 }, { 387, 10, -2 }, { 163, 10, -2 }, { 912, 10, -2 }, { 279, 10, -2 }, { 57, 10, -2 }, { -14, 10, -1 }, { 566, 10, -2 }, { -452, 10, -2 }, { -52, 10, -2 }, { 53, 10, -2 }, { -25, 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 { 1193276, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2851, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 8, 7, 5, 6, 4, 2, 3 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "44", "1 -0.53", "10 0.12", "11 0.03", "12 -0.14", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.57", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "3 -0.29", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.45", "4 -0.12", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "5 0.08", "6 0.28", "7 0.62", "8 0.08", "9 -0.15" } }, { 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 { 4, 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", "6 10 13 14 19 20 25 rings", "6 11 15 16 21 22 26 rings", "6 12 17 18 23 24 27 rings", "6 3 4 5 7 8 9 rings" } } }, count { heavy-atom 27, 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 3 } } }