PC-Compounds ::= { { id { id cid 55206520 }, 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 }, element { o, n, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 6, 7, 7, 8, 9, 9, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 15, 16, 16, 18, 18, 19 }, aid2 { 10, 5, 10, 24, 8, 19, 17, 35, 36, 8, 20, 21, 7, 10, 22, 23, 11, 12, 9, 13, 14, 15, 25, 16, 26, 18, 27, 28, 29, 30, 17, 31, 17, 32, 19, 33, 34 }, order { double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, double, single, 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 }, conformers { { x { { -677, 10, -4 }, { 10613, 10, -4 }, { 27879, 10, -4 }, { -49687, 10, -4 }, { 23948, 10, -4 }, { -13474, 10, -4 }, { -22968, 10, -4 }, { 2801, 10, -3 }, { 3158, 10, -3 }, { -709, 10, -4 }, { -32685, 10, -4 }, { -22126, 10, -4 }, { 35252, 10, -4 }, { 31572, 10, -4 }, { -4156, 10, -3 }, { -31001, 10, -4 }, { -40717, 10, -4 }, { 35242, 10, -4 }, { 31508, 10, -4 }, { 30852, 10, -4 }, { 24263, 10, -4 }, { -18246, 10, -4 }, { -112, 10, -2 }, { 9653, 10, -4 }, { -33434, 10, -4 }, { -14579, 10, -4 }, { 38135, 10, -4 }, { 35728, 10, -4 }, { 21389, 10, -4 }, { 37769, 10, -4 }, { -49084, 10, -4 }, { -30238, 10, -4 }, { 38064, 10, -4 }, { 31332, 10, -4 }, { -56739, 10, -4 }, { -49084, 10, -4 } }, y { { -18243, 10, -4 }, { -18454, 10, -4 }, { 1545, 10, -4 }, { 23251, 10, -4 }, { -17287, 10, -4 }, { -20043, 10, -4 }, { -8702, 10, -4 }, { -2958, 10, -4 }, { 4782, 10, -4 }, { -18837, 10, -4 }, { -9348, 10, -4 }, { 2557, 10, -4 }, { 17994, 10, -4 }, { -628, 10, -4 }, { 1261, 10, -4 }, { 13166, 10, -4 }, { 12519, 10, -4 }, { 2299, 10, -3 }, { 14435, 10, -4 }, { -22606, 10, -4 }, { -22502, 10, -4 }, { -29506, 10, -4 }, { -2115, 10, -3 }, { -19039, 10, -4 }, { -18055, 10, -4 }, { 3188, 10, -4 }, { 24518, 10, -4 }, { 6625, 10, -4 }, { -2844, 10, -4 }, { -9613, 10, -4 }, { 64, 10, -3 }, { 21888, 10, -4 }, { 33256, 10, -4 }, { 17845, 10, -4 }, { 22786, 10, -4 }, { 31412, 10, -4 } }, z { { 15004, 10, -4 }, { -528, 10, -3 }, { 1478, 10, -3 }, { 1849, 10, -4 }, { 14, 10, -3 }, { -5472, 10, -4 }, { -3554, 10, -4 }, { 2032, 10, -4 }, { -8892, 10, -4 }, { 2736, 10, -4 }, { 6433, 10, -4 }, { -11746, 10, -4 }, { -6586, 10, -4 }, { -22771, 10, -4 }, { 8226, 10, -4 }, { -9953, 10, -4 }, { 33, 10, -4 }, { 6391, 10, -4 }, { 16631, 10, -4 }, { -648, 10, -3 }, { 9784, 10, -4 }, { -2605, 10, -4 }, { -16147, 10, -4 }, { -1537, 10, -3 }, { 12894, 10, -4 }, { -19543, 10, -4 }, { -14783, 10, -4 }, { -29861, 10, -4 }, { -26093, 10, -4 }, { -23548, 10, -4 }, { 16047, 10, -4 }, { -16397, 10, -4 }, { 8426, 10, -4 }, { 2693, 10, -3 }, { 9083, 10, -4 }, { -4093, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value sval "034A627800000003" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 53778, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 35521, 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 18343584066165949633", "10968037 57 10809610485921946617", "11221954 11 18125434473999307512", "11615756 256 18409167718443436689", "11715629 250 18340766047802182214", "11720765 8 17844543119515566620", "12173636 292 18342733057346657599", "12363563 72 9151179765559041246", "12633257 1 15719391758622666057", "12788726 201 16954802078673134098", "13134695 92 18126555718388701622", "13224815 77 18113896069996142295", "13583140 156 14201395040495807031", "13965767 371 18114166545762256252", "14251740 57 12180142938152301737", "14341114 328 16660652894131931373", "14429115 67 11819282165580661953", "14848160 33 8862937269120474529", "14848178 96 18412261697220415273", "15295992 7 18260271828188264418", "15342168 16 18411699859969115101", "15422964 175 11026059301405006018", "17868525 174 17827912923575822011", "1798214 55 18412261752701308860", "18186145 218 18060144244848850066", "19752476 56 17918272039309068864", "20291156 8 9223232974546110259", "21365058 27 14490487383067729794", "21864079 5 18411697711899917517", "22182937 141 18339365274552121979", "22646028 28 8862949376506583869", "22749437 52 18409719664680336565", "23503958 25 18337402628879276217", "23559900 14 17605277277039945315", "238 59 16845300496445207460", "26353 1 14189577472082197651", "2637199 183 17532110387517537910", "27216 239 18335419110430393099", "3009799 131 18060151916783833678", "3797600 57 16372440166195797006", "38570 142 16227483826535112532", "463206 1 8933840380661494865", "474 4 18334010575520521739", "49207404 50 18113627789206645723", "5161694 15 17846227665132732382", "5281201 14 17775295983754790654", "633830 44 18273214183837705253", "7399639 24 16982361376710190674", "7808743 9 18119255205924579724", "8988823 20 14346081983524376455", "960060 61 12247674989421378297" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 3702, 10, -1 }, { 949, 10, -2 }, { 257, 10, -2 }, { 155, 10, -2 }, { 48, 10, -1 }, { 16, 10, -2 }, { 21, 10, -2 }, { 654, 10, -2 }, { -25, 10, -2 }, { 6, 10, -2 }, { -3, 10, -1 }, { -132, 10, -2 }, { 12, 10, -2 }, { 69, 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 { 782768, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2071, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.01.18" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 3, 104, 145, 166, 20, 18, 109, 146, 61, 132, 52, 67, 130, 87, 48, 68, 164, 124, 90, 12, 39, 126, 29, 9, 43, 98, 150, 80, 119, 63, 23, 19, 113, 60, 114, 4, 7, 36, 47, 82, 100, 59, 125, 83, 160, 162, 32, 155, 8, 133, 2, 120, 91, 62, 50, 14, 22, 86, 108, 64, 122, 13, 141, 69, 31, 137, 88, 54, 25, 99, 129, 101, 96, 95, 131, 123, 138, 28, 92, 152, 1, 127, 57, 21, 107, 121, 24, 78, 49, 116, 15, 158, 40, 42, 165, 34, 136, 33, 94, 10, 73, 51, 157, 17, 163, 110, 154, 71, 140, 111, 65, 135, 55, 27, 102, 147, 84, 142, 81, 148, 85, 77, 72, 41, 159, 35, 37, 93, 76, 156, 44, 144, 79, 16, 5, 46, 26, 53, 128, 66, 143, 139, 115, 134, 151, 70, 75, 161, 153, 74, 106, 89, 30, 6, 45, 58, 117, 97, 105, 38, 56, 118, 11, 103, 149, 112 } } } } }, 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 -0.57", "10 0.57", "11 -0.15", "12 -0.15", "13 -0.15", "14 0.14", "15 -0.15", "16 -0.15", "17 0.1", "18 -0.15", "19 0.16", "2 -0.73", "24 0.37", "25 0.15", "26 0.15", "27 0.15", "3 -0.62", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.4", "36 0.4", "4 -0.9", "5 0.44", "6 0.2", "7 -0.14", "8 0.17", "9 -0.14" } }, { 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 { 5, 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 { "7", "1 1 acceptor", "1 2 donor", "1 3 acceptor", "1 4 cation", "1 4 donor", "6 3 8 9 13 18 19 rings", "6 7 11 12 15 16 17 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 2 } } }