PC-Compounds ::= { { id { id cid 69773944 }, 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 { o, n, 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, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 8, 8, 9, 9, 10, 11, 11, 12, 12, 13, 13, 14, 15, 15, 17, 18, 18, 19, 19, 20, 21, 21, 21, 22, 22, 22, 23, 23, 23 }, aid2 { 14, 23, 7, 16, 10, 16, 16, 21, 32, 12, 36, 37, 7, 8, 11, 9, 12, 13, 10, 15, 18, 14, 24, 25, 26, 17, 27, 17, 19, 28, 29, 20, 30, 20, 31, 33, 22, 34, 35, 38, 39, 40, 41, 42, 43 }, order { single, single, double, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, double, double, double, single, single, single, double, single, single, single, single, single, single, single, double, 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 }, conformers { { x { { -4131, 10, -3 }, { 9799, 10, -4 }, { 30209, 10, -4 }, { 30259, 10, -4 }, { -354, 10, -4 }, { -10955, 10, -4 }, { 3288, 10, -4 }, { -16302, 10, -4 }, { 9502, 10, -4 }, { 23397, 10, -4 }, { -19358, 10, -4 }, { -7612, 10, -4 }, { -30052, 10, -4 }, { -33107, 10, -4 }, { 2483, 10, -4 }, { 23041, 10, -4 }, { -38455, 10, -4 }, { 29968, 10, -4 }, { 9302, 10, -4 }, { 2306, 10, -3 }, { 24053, 10, -4 }, { 34407, 10, -4 }, { -55263, 10, -4 }, { -153, 10, -2 }, { -587, 10, -4 }, { -1372, 10, -3 }, { -3438, 10, -3 }, { -8262, 10, -4 }, { -49029, 10, -4 }, { 40734, 10, -4 }, { 3919, 10, -4 }, { 40257, 10, -4 }, { 28459, 10, -4 }, { 19208, 10, -4 }, { 16372, 10, -4 }, { 5097, 10, -4 }, { 6415, 10, -4 }, { 39323, 10, -4 }, { 42161, 10, -4 }, { 29704, 10, -4 }, { -57373, 10, -4 }, { -59397, 10, -4 }, { -60278, 10, -4 } }, y { { -3073, 10, -4 }, { -10587, 10, -4 }, { 1949, 10, -4 }, { -21501, 10, -4 }, { -13807, 10, -4 }, { -559, 10, -4 }, { 1128, 10, -4 }, { -1722, 10, -4 }, { 13572, 10, -4 }, { 13466, 10, -4 }, { -1013, 10, -4 }, { -1281, 10, -4 }, { -3339, 10, -4 }, { -2629, 10, -4 }, { 25675, 10, -4 }, { -945, 10, -3 }, { -3791, 10, -4 }, { 25731, 10, -4 }, { 37785, 10, -4 }, { 37809, 10, -4 }, { -34365, 10, -4 }, { -45252, 10, -4 }, { -4746, 10, -4 }, { -121, 10, -4 }, { 7113, 10, -4 }, { 609, 10, -4 }, { -4283, 10, -4 }, { 25962, 10, -4 }, { -5071, 10, -4 }, { 26024, 10, -4 }, { 47154, 10, -4 }, { -20637, 10, -4 }, { 47219, 10, -4 }, { -35856, 10, -4 }, { -35249, 10, -4 }, { -13126, 10, -4 }, { -15204, 10, -4 }, { -44208, 10, -4 }, { -44837, 10, -4 }, { -55126, 10, -4 }, { -14355, 10, -4 }, { 3706, 10, -4 }, { -488, 10, -3 } }, z { { -18845, 10, -4 }, { -1888, 10, -4 }, { -4535, 10, -4 }, { -5217, 10, -4 }, { 28491, 10, -4 }, { 1427, 10, -4 }, { -611, 10, -4 }, { 14258, 10, -4 }, { -1178, 10, -4 }, { -3219, 10, -4 }, { -9697, 10, -4 }, { 26418, 10, -4 }, { 15964, 10, -4 }, { -7992, 10, -4 }, { 184, 10, -4 }, { -3799, 10, -4 }, { 4839, 10, -4 }, { -3844, 10, -4 }, { -481, 10, -4 }, { -2498, 10, -4 }, { -4665, 10, -4 }, { -6741, 10, -4 }, { -1637, 10, -3 }, { -19754, 10, -4 }, { 25949, 10, -4 }, { 35331, 10, -4 }, { 2589, 10, -3 }, { 1772, 10, -4 }, { 6883, 10, -4 }, { -5414, 10, -4 }, { 568, 10, -4 }, { -6647, 10, -4 }, { -3029, 10, -4 }, { 5054, 10, -4 }, { -12435, 10, -4 }, { 37078, 10, -4 }, { 21007, 10, -4 }, { -16473, 10, -4 }, { 984, 10, -4 }, { -6332, 10, -4 }, { -11555, 10, -4 }, { -10762, 10, -4 }, { -26103, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "0428AA7800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 809797, 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 { 45702, 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 { "10254770 206 14515249037229167195", "10411042 1 18195526982860207470", "10610426 29 17702650043664154443", "10693767 8 18131918174167805102", "10906281 52 18260839193806071336", "11578080 2 17415814956279086281", "11582403 64 17392439541051724309", "11640471 11 17343541965394299353", "11725454 13 17606374791365010181", "12236239 1 17489037053569026677", "12363563 72 18120103779714361886", "12553582 1 18267602212318637262", "12730499 353 18191868036243887845", "12788726 201 17326331030548147675", "13009979 54 17632305518780789531", "13134695 92 18409736123036901380", "13140716 1 18197224852683893080", "13911987 19 18191327016673107436", "14844126 61 17400926297929897954", "15042514 8 17401501346657634784", "15842332 3 17846513525529456595", "16945 1 18339084894475833336", "17539 30 17690557486122454062", "1813 80 18197765618446065075", "18219364 16 17976836602575998000", "18915476 22 18336552736714239151", "20101258 96 17907035984430658878", "20626108 58 18058714811398685495", "20645477 70 18335693975067287431", "20671657 53 18270678649889405823", "21120745 212 16598961216605987211", "2255824 54 18342465880220590502", "23526113 38 18187079512169190009", "23559900 14 18410851100752421123", "23598288 3 17402077516731793158", "23598291 2 17917163739977556757", "23728640 28 16895683061140661402", "238 59 18265052616203538781", "474 4 18197503041330692401", "495365 180 18194954377720077641", "57527295 17 17896879850905948407", "59025328 239 18127668475130700847", "59682541 52 18339342121005870335", "5969126 39 18050849910673974630", "633830 44 17698196110928162749", "70251023 43 18266175028840049895", "77492 1 17560536082820313361", "81228 2 17829614959618739064" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 44754, 10, -2 }, { 726, 10, -2 }, { 451, 10, -2 }, { 181, 10, -2 }, { 834, 10, -2 }, { 107, 10, -2 }, { 139, 10, -2 }, { 295, 10, -2 }, { -394, 10, -2 }, { -865, 10, -2 }, { -11, 10, -1 }, { 206, 10, -2 }, { 68, 10, -2 }, { 29, 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 { 973813, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 243, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 7, 15, 14, 17, 11, 3, 5, 4, 13, 6, 10, 12, 2, 9, 8, 16 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "30", "1 -0.36", "10 0.31", "11 -0.15", "12 0.41", "13 -0.15", "14 0.08", "15 -0.15", "16 0.72", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.62", "20 -0.15", "21 0.37", "23 0.28", "24 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.62", "30 0.15", "31 0.15", "32 0.4", "33 0.15", "36 0.36", "37 0.36", "4 -0.87", "5 -0.99", "7 0.31", "8 -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 { "9", "1 1 acceptor", "1 2 acceptor", "1 4 donor", "1 5 cation", "1 5 donor", "4 2 3 4 16 cation", "6 2 3 7 9 10 16 rings", "6 6 8 11 13 14 17 rings", "6 9 10 15 18 19 20 rings" } } }, count { heavy-atom 23, 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 } } }