PC-Compounds ::= { { id { id cid 62466033 }, 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 }, element { o, 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, 1, 2, 3, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 10, 10, 11, 11, 12, 12, 12, 13, 14, 14, 15, 15, 16, 16, 16, 17, 18, 19, 19, 19 }, aid2 { 7, 11, 20, 9, 12, 25, 9, 13, 20, 36, 37, 7, 8, 10, 21, 22, 9, 23, 13, 24, 14, 15, 19, 26, 27, 30, 17, 28, 18, 29, 17, 18, 20, 31, 32, 33, 34, 35 }, order { single, single, double, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, double, single, double, 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 }, conformers { { x { { -1528, 10, -4 }, { -6273, 10, -3 }, { 49858, 10, -4 }, { 46955, 10, -4 }, { -63724, 10, -4 }, { 19943, 10, -4 }, { 5442, 10, -4 }, { 28229, 10, -4 }, { 41539, 10, -4 }, { 25147, 10, -4 }, { -14949, 10, -4 }, { 45031, 10, -4 }, { 38596, 10, -4 }, { -22367, 10, -4 }, { -21281, 10, -4 }, { -42452, 10, -4 }, { -36118, 10, -4 }, { -35033, 10, -4 }, { 56229, 10, -4 }, { -56787, 10, -4 }, { 4734, 10, -4 }, { 1401, 10, -4 }, { 23949, 10, -4 }, { 18989, 10, -4 }, { 59572, 10, -4 }, { 41198, 10, -4 }, { 37004, 10, -4 }, { -17475, 10, -4 }, { -16161, 10, -4 }, { 43142, 10, -4 }, { -41237, 10, -4 }, { -39748, 10, -4 }, { 52581, 10, -4 }, { 64465, 10, -4 }, { 60273, 10, -4 }, { -59705, 10, -4 }, { -73752, 10, -4 } }, y { { 3059, 10, -4 }, { -45, 10, -4 }, { -10274, 10, -4 }, { 13003, 10, -4 }, { -10207, 10, -4 }, { 10667, 10, -4 }, { 9422, 10, -4 }, { -492, 10, -4 }, { 119, 10, -3 }, { 22994, 10, -4 }, { 1348, 10, -4 }, { -23149, 10, -4 }, { 23625, 10, -4 }, { -4801, 10, -4 }, { 5743, 10, -4 }, { -2161, 10, -4 }, { -6555, 10, -4 }, { 3989, 10, -4 }, { -33351, 10, -4 }, { -4004, 10, -4 }, { 3489, 10, -4 }, { 19467, 10, -4 }, { -9995, 10, -4 }, { 31911, 10, -4 }, { -8899, 10, -4 }, { -23014, 10, -4 }, { -26463, 10, -4 }, { -8239, 10, -4 }, { 1056, 10, -3 }, { 33002, 10, -4 }, { -11397, 10, -4 }, { 7483, 10, -4 }, { -43253, 10, -4 }, { -30648, 10, -4 }, { -34041, 10, -4 }, { -13681, 10, -4 }, { -11549, 10, -4 } }, z { { -4473, 10, -4 }, { 11903, 10, -4 }, { -58, 10, -4 }, { -4225, 10, -4 }, { -8629, 10, -4 }, { 2575, 10, -4 }, { 6228, 10, -4 }, { 2965, 10, -4 }, { -496, 10, -4 }, { -121, 10, -3 }, { -2968, 10, -4 }, { 3746, 10, -4 }, { -4486, 10, -4 }, { -13054, 10, -4 }, { 8657, 10, -4 }, { 111, 10, -4 }, { -11515, 10, -4 }, { 10196, 10, -4 }, { 3013, 10, -4 }, { 1722, 10, -4 }, { 15442, 10, -4 }, { 8039, 10, -4 }, { 5947, 10, -4 }, { -1651, 10, -4 }, { -2605, 10, -4 }, { 14017, 10, -4 }, { -2946, 10, -4 }, { -22129, 10, -4 }, { 16914, 10, -4 }, { -7508, 10, -4 }, { -19743, 10, -4 }, { 19345, 10, -4 }, { 5915, 10, -4 }, { 971, 10, -3 }, { -7144, 10, -4 }, { -17239, 10, -4 }, { -7777, 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 "03B927F100000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 679197, 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 { 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 { "10595046 47 18342177825317435601", "10670039 82 14201672001730953798", "10912923 1 17988651817215394889", "12107183 9 18053672369152698449", "12236239 1 18202567302136650377", "12616971 3 18201996629626250895", "13073987 5 18341895181845974064", "13167823 11 18343865540994655335", "13533116 47 18411700997702789024", "13551218 46 18271526407682582175", "13685833 64 18334575716245043226", "13862211 1 17203324559714484471", "13911852 28 18193274096773171874", "13955234 65 18338794619886626136", "14251764 18 17917710223268873572", "15183329 4 17989211451791803405", "15250474 111 18129931411837393206", "17844677 252 18333171652480854813", "17857418 61 18202279203935325287", "1813 80 18339934693121793860", "18335252 98 18115877484823998579", "20645477 70 18259701199228462658", "21065198 48 18271813410144994344", "21267235 1 18341055121377762782", "21365058 113 17386018238663717556", "220451 1 18271531991350654261", "22061861 79 18040713658283143847", "221357 26 18186516592507750596", "2297311 6 16370728115259777887", "2303208 19 17385730201161626763", "23081809 10 18131070459308398025", "23402539 116 16487256586881518453", "23522609 53 18057631895751680713", "23536379 177 18411420626965462857", "23557571 272 16587737625073563525", "23559900 14 18114464564815919273", "23569914 152 17106456253514935487", "239999 70 17530683243026069400", "2838139 119 10302723540033686819", "3004659 81 17918001581023582236", "3014965 18 18409162195358054935", "3421961 26 18410290286273146896", "345986 75 18201151036849993696", "34797466 226 16371017329240152374", "351380 3 18343018844633972406", "4072396 5 17060622183191370173", "4073 2 18192433184804021754", "46194498 28 17458065971862844094", "465052 167 18412548704056883622", "5104073 3 17131268090657782211", "522135 26 18410292545009628804", "5281201 14 17894628145686974324", "531348 171 18341322320093918807", "542803 24 18340771537218779237", "559249 180 18199746951684541707", "573450 72 17561363980531570033", "6025842 7 18334860563129751468", "7970288 3 18193271889408408466" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 38491, 10, -2 }, { 158, 10, -1 }, { 24, 10, -1 }, { 101, 10, -2 }, { 92, 10, -1 }, { 107, 10, -2 }, { -5, 10, -2 }, { 802, 10, -2 }, { 6, 10, -1 }, { -649, 10, -2 }, { 2, 10, -2 }, { 113, 10, -2 }, { 4, 10, -2 }, { -133, 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 { 813847, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2151, 10, -1 } } } } }, 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, 54, 109, 89, 73, 71, 23, 74, 44, 85, 28, 78, 124, 29, 90, 98, 102, 53, 24, 63, 8, 99, 38, 51, 7, 126, 76, 14, 61, 33, 87, 19, 95, 84, 18, 31, 21, 83, 9, 2, 93, 20, 60, 105, 3, 88, 55, 65, 121, 35, 62, 86, 117, 6, 116, 17, 32, 45, 11, 119, 92, 39, 80, 118, 52, 79, 64, 26, 77, 16, 69, 46, 91, 96, 104, 72, 36, 97, 66, 12, 15, 94, 49, 100, 50, 5, 106, 112, 43, 10, 129, 58, 47, 22, 25, 123, 67, 113, 108, 37, 70, 114, 82, 128, 81, 127, 27, 34, 56, 4, 48, 30, 75, 101, 110, 13, 59, 103, 40, 122, 42, 57, 68, 125, 120, 41, 111, 115, 107 } } } } }, 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 -0.36", "10 -0.15", "11 0.08", "12 0.37", "13 0.16", "14 -0.15", "15 -0.15", "16 0.09", "17 -0.15", "18 -0.15", "2 -0.57", "20 0.54", "23 0.15", "24 0.15", "25 0.4", "28 0.15", "29 0.15", "3 -0.87", "30 0.15", "31 0.15", "32 0.15", "36 0.37", "37 0.37", "4 -0.62", "5 -0.8", "6 -0.14", "7 0.42", "8 -0.15", "9 0.41" } }, { 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 { 6, 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 acceptor", "1 3 donor", "1 5 donor", "3 3 4 9 cation", "6 11 14 15 16 17 18 rings", "6 4 6 8 9 10 13 rings" } } }, count { heavy-atom 20, 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 } } }