PC-Compound ::= { id { id cid 2083606 }, 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, 47 }, element { o, o, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h }, charge { { aid 2, value -1 } } }, bonds { aid1 { 1, 1, 2, 3, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 21, 21, 22, 22, 25, 26, 26, 26, 27, 27, 27 }, aid2 { 24, 27, 23, 23, 25, 6, 7, 9, 8, 10, 11, 12, 13, 28, 29, 14, 15, 11, 30, 31, 16, 17, 23, 32, 33, 18, 34, 19, 35, 21, 36, 22, 37, 20, 38, 20, 39, 25, 24, 40, 24, 41, 26, 42, 43, 44, 45, 46, 47 }, order { single, single, single, double, double, single, single, single, single, double, double, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, double, 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, 44, 45, 46, 47 }, conformers { { x { { 57124, 10, -4 }, { -57184, 10, -4 }, { -55666, 10, -4 }, { -6622, 10, -4 }, { -4874, 10, -4 }, { -1554, 10, -3 }, { 6595, 10, -4 }, { -29339, 10, -4 }, { -5628, 10, -4 }, { -10858, 10, -4 }, { 3116, 10, -4 }, { 19628, 10, -4 }, { -37097, 10, -4 }, { -7903, 10, -4 }, { -4091, 10, -4 }, { 24019, 10, -4 }, { 27838, 10, -4 }, { -8657, 10, -4 }, { -4846, 10, -4 }, { -7129, 10, -4 }, { 36621, 10, -4 }, { 40441, 10, -4 }, { -51373, 10, -4 }, { 44832, 10, -4 }, { -7944, 10, -4 }, { -10465, 10, -4 }, { 65, 10, -1 }, { -34711, 10, -4 }, { -29462, 10, -4 }, { -16831, 10, -4 }, { 9884, 10, -4 }, { -37712, 10, -4 }, { -31648, 10, -4 }, { -9062, 10, -4 }, { -2313, 10, -4 }, { 17739, 10, -4 }, { 24551, 10, -4 }, { -10439, 10, -4 }, { -3628, 10, -4 }, { 39985, 10, -4 }, { 46298, 10, -4 }, { -20134, 10, -4 }, { -2347, 10, -4 }, { -10736, 10, -4 }, { 67488, 10, -4 }, { 60233, 10, -4 }, { 74445, 10, -4 } }, y { { 1612, 10, -4 }, { -8333, 10, -4 }, { -7352, 10, -4 }, { 49951, 10, -4 }, { -1317, 10, -3 }, { -21516, 10, -4 }, { -20577, 10, -4 }, { -16565, 10, -4 }, { 799, 10, -4 }, { -34469, 10, -4 }, { -33888, 10, -4 }, { -14858, 10, -4 }, { -15229, 10, -4 }, { 7048, 10, -4 }, { 8131, 10, -4 }, { -12632, 10, -4 }, { -11552, 10, -4 }, { 20967, 10, -4 }, { 2205, 10, -3 }, { 28468, 10, -4 }, { -7101, 10, -4 }, { -6019, 10, -4 }, { -9762, 10, -4 }, { -3793, 10, -4 }, { 42978, 10, -4 }, { 50054, 10, -4 }, { 4757, 10, -4 }, { -23589, 10, -4 }, { -7023, 10, -4 }, { -4338, 10, -3 }, { -42296, 10, -4 }, { -2507, 10, -3 }, { -87, 10, -2 }, { 1316, 10, -4 }, { 3243, 10, -4 }, { -15148, 10, -4 }, { -13224, 10, -4 }, { 25552, 10, -4 }, { 27675, 10, -4 }, { -5385, 10, -4 }, { -3683, 10, -4 }, { 47044, 10, -4 }, { 47947, 10, -4 }, { 60865, 10, -4 }, { -4222, 10, -4 }, { 12454, 10, -4 }, { 8955, 10, -4 } }, z { { -7326, 10, -4 }, { -15947, 10, -4 }, { 6813, 10, -4 }, { 11461, 10, -4 }, { 3274, 10, -4 }, { 5366, 10, -4 }, { 1775, 10, -4 }, { 7351, 10, -4 }, { 2757, 10, -4 }, { 5201, 10, -4 }, { 2933, 10, -4 }, { -57, 10, -3 }, { -586, 10, -3 }, { -9409, 10, -4 }, { 14425, 10, -4 }, { -1362, 10, -3 }, { 10211, 10, -4 }, { -9921, 10, -4 }, { 13911, 10, -4 }, { 1738, 10, -4 }, { -1589, 10, -3 }, { 7943, 10, -4 }, { -4799, 10, -4 }, { -5109, 10, -4 }, { 1206, 10, -4 }, { -12065, 10, -4 }, { 4149, 10, -4 }, { 13866, 10, -4 }, { 12744, 10, -4 }, { 6557, 10, -4 }, { 2227, 10, -4 }, { -10691, 10, -4 }, { -12772, 10, -4 }, { -1857, 10, -3 }, { 23968, 10, -4 }, { -22134, 10, -4 }, { 20443, 10, -4 }, { -19598, 10, -4 }, { 23131, 10, -4 }, { -26078, 10, -4 }, { 16767, 10, -4 }, { -16178, 10, -4 }, { -19075, 10, -4 }, { -1036, 10, -3 }, { 9907, 10, -4 }, { 10314, 10, -4 }, { 535, 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 "001FCB1600000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 965398, 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 { 45727, 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 { "10006869 2 18266451014985693323", "10165383 225 17403224358956848444", "10930396 42 18194092305539077384", "1100329 8 18192156103383935723", "11049842 53 17107632082031842013", "11646440 116 18337403720138949947", "12035758 1 18337102496886742987", "12173636 292 18265905644454396164", "12236239 1 17458623471429705506", "12293681 160 18260826007712926499", "12788726 201 18336260158999200594", "13149001 5 18192710274835959455", "133893 2 17403447967380841934", "13911987 19 18334299790012989231", "13965767 371 17463697481531681772", "14347332 77 18269839705754781574", "14955137 171 18193584330782461731", "15131766 46 15768065021925185104", "15324884 4 17770518718093064486", "15439362 3 18050279568992113813", "1601671 61 18410292510782058219", "17980427 23 17702685361512181809", "18785283 64 18048327927278259699", "19427546 62 17400077470526483501", "20510252 161 18411422778549009730", "20600515 1 18126873661425962798", "20642791 105 18048016503140938962", "20642791 239 17973182882518601076", "20715895 44 17822003182058291567", "21285901 2 17988649566499823966", "21304303 64 18409739477939109507", "21641784 216 18335996271897996645", "23402539 116 18341611572676971982", "23558518 356 17830732050294807595", "24771293 8 18129372855645480313", "24771750 20 17831031486898096805", "266924 87 18266457611807650695", "283562 15 18337954484863652163", "3178227 256 18263661696390249843", "3298306 158 17546174459496632996", "350125 39 18049452452358217682", "465052 167 11887668533180231151", "469060 322 18336560334411328513", "532947 4 17980197805258427112", "6004065 56 18198334246836647935", "7164475 11 18194681471261092806", "7226269 152 18334294301034111522", "81228 2 18269296615249640738" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 52719, 10, -2 }, { 981, 10, -2 }, { 555, 10, -2 }, { 135, 10, -2 }, { 524, 10, -2 }, { 876, 10, -2 }, { -15, 10, -2 }, { -411, 10, -2 }, { -221, 10, -2 }, { -413, 10, -2 }, { 44, 10, -2 }, { 1, 10, -2 }, { 41, 10, -2 }, { 12, 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 { 1143624, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2904, 10, -1 } } } } }, 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 { 1, 12, 9, 16, 4, 14, 11, 7, 17, 15, 5, 8, 13, 2, 10, 3, 6 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "37", "1 -0.36", "10 -0.15", "11 -0.15", "12 0.05", "13 -0.11", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.9", "20 0.09", "21 -0.15", "22 -0.15", "23 0.91", "24 0.08", "25 0.42", "26 0.06", "27 0.28", "3 -0.9", "30 0.15", "31 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.57", "40 0.15", "41 0.15", "5 0.33", "6 -0.33", "7 -0.2", "8 0.18", "9 -0.02" } }, { 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 { 7, 10, 0 } }, { 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 { "9", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 cation", "3 2 3 23 anion", "5 5 6 7 10 11 rings", "6 12 16 17 21 22 24 rings", "6 9 14 15 18 19 20 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 2 } }