PC-Compounds ::= { { id { id cid 4192 }, 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 { cl, f, 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 } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 10, 11, 12, 13, 13, 14, 14, 15, 15, 16, 16, 16, 17, 17, 19, 20, 20, 21, 21, 22, 22, 23 }, aid2 { 18, 19, 6, 7, 11, 9, 10, 11, 12, 8, 13, 9, 12, 10, 14, 24, 25, 15, 16, 26, 17, 27, 18, 28, 19, 20, 29, 30, 31, 18, 32, 21, 22, 33, 23, 34, 23, 35, 36 }, order { single, single, single, single, single, single, double, double, single, double, single, single, double, single, single, single, single, single, single, single, double, single, double, single, single, double, single, single, single, single, single, double, single, single, single, single, double, 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 { { -5811, 10, -4 }, { -28905, 10, -4 }, { 22445, 10, -4 }, { -3743, 10, -4 }, { 38094, 10, -4 }, { 15159, 10, -4 }, { 19958, 10, -4 }, { 1594, 10, -4 }, { 9314, 10, -4 }, { -7038, 10, -4 }, { 33761, 10, -4 }, { 29563, 10, -4 }, { 21855, 10, -4 }, { -4723, 10, -4 }, { -20571, 10, -4 }, { 39612, 10, -4 }, { 15338, 10, -4 }, { 2128, 10, -4 }, { -30888, 10, -4 }, { -22646, 10, -4 }, { -43515, 10, -4 }, { -35273, 10, -4 }, { -45708, 10, -4 }, { 1079, 10, -3 }, { 9744, 10, -4 }, { 30902, 10, -4 }, { 3242, 10, -3 }, { -15074, 10, -4 }, { 47011, 10, -4 }, { 32078, 10, -4 }, { 45024, 10, -4 }, { 2083, 10, -3 }, { -14685, 10, -4 }, { -51636, 10, -4 }, { -3696, 10, -3 }, { -55533, 10, -4 } }, y { { -45922, 10, -4 }, { 21092, 10, -4 }, { 5305, 10, -4 }, { 1706, 10, -3 }, { 19713, 10, -4 }, { -6714, 10, -4 }, { 17289, 10, -4 }, { -6715, 10, -4 }, { 18921, 10, -4 }, { 5567, 10, -4 }, { 7317, 10, -4 }, { 25974, 10, -4 }, { -18924, 10, -4 }, { -18974, 10, -4 }, { 472, 10, -3 }, { -2466, 10, -4 }, { -31001, 10, -4 }, { -31023, 10, -4 }, { 12654, 10, -4 }, { -4009, 10, -4 }, { 11844, 10, -4 }, { -4818, 10, -4 }, { 3109, 10, -4 }, { 121, 10, -2 }, { 29047, 10, -4 }, { 36359, 10, -4 }, { -19754, 10, -4 }, { -19213, 10, -4 }, { -885, 10, -3 }, { -8456, 10, -4 }, { 2936, 10, -4 }, { -40317, 10, -4 }, { -1002, 10, -3 }, { 18021, 10, -4 }, { -11547, 10, -4 }, { 2496, 10, -4 } }, z { { 9239, 10, -4 }, { 13591, 10, -4 }, { -837, 10, -4 }, { 9627, 10, -4 }, { -7808, 10, -4 }, { 871, 10, -4 }, { 5523, 10, -4 }, { 468, 10, -3 }, { 15679, 10, -4 }, { 4785, 10, -4 }, { -8425, 10, -4 }, { 841, 10, -4 }, { -959, 10, -4 }, { 7415, 10, -4 }, { -1473, 10, -4 }, { -17891, 10, -4 }, { 1564, 10, -4 }, { 5894, 10, -4 }, { 3363, 10, -4 }, { -12069, 10, -4 }, { -251, 10, -3 }, { -1794, 10, -3 }, { -1316, 10, -3 }, { 24143, 10, -4 }, { 19855, 10, -4 }, { 3507, 10, -4 }, { -3067, 10, -4 }, { 10775, 10, -4 }, { -12982, 10, -4 }, { -23078, 10, -4 }, { -25759, 10, -4 }, { 436, 10, -4 }, { -16357, 10, -4 }, { 1208, 10, -4 }, { -26298, 10, -4 }, { -17746, 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 "0000106000000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 849562, 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 { 30501, 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 { "10165383 225 18187380812704513461", "10693767 8 18057320591799708286", "108634 29 18052249897532926382", "1100329 8 18336261254733553570", "11370993 70 18335134353666164684", "11387372 6 11521825637100478268", "12035759 4 18130793291498232393", "121448 382 18268140032275393507", "12553582 1 17689993436716083107", "12716301 132 17906151203576052266", "12730499 353 18334299764712001435", "12788726 201 17489024843684029329", "13004483 165 16749859227467938547", "13009979 54 17557422076927903771", "13140716 1 18411418367158459955", "13583140 156 17023459884300401216", "13681431 1 17683786727546402115", "15420108 30 16689942467142531824", "15475509 35 13398339248734294109", "16752209 62 17202470123063020317", "16945 1 18337110060012537568", "17357779 13 17474944810362068703", "1813 80 17692247439484176319", "18186145 218 18409448098150967005", "19591789 44 18338531844459102379", "19862831 5 18131071528080268549", "20600515 1 15911060652816824235", "21285901 2 17547305848435139174", "21452121 99 18119237604968953842", "21634736 98 18200873976450803255", "22112679 90 17700969947047167809", "22182313 1 17553208005741993192", "22393880 68 18343575227286869605", "2255824 54 18265043644180862011", "22907989 373 17758122883286073692", "23419403 2 16546722508747778699", "23559900 14 18118950405075332483", "23598291 2 17984424040403428541", "238 59 18408603634734836923", "25 1 18409449184856554060", "2748010 2 17262711587089653104", "3060560 45 18334287682594854388", "3323516 105 18271521022025350775", "352729 6 18267305524445801810", "4409770 3 17761766669590425626", "474 4 18335977597501200497", "484989 97 18335711592902621627", "633830 44 18342458153511485293", "6442390 28 18262242230672344531", "7471813 234 17981306920364336366", "81228 2 17539417930405091450", "84936 182 18341324522352195432", "9981440 41 16623459886093038504" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 45298, 10, -2 }, { 709, 10, -2 }, { 407, 10, -2 }, { 142, 10, -2 }, { 365, 10, -2 }, { 515, 10, -2 }, { -32, 10, -2 }, { -465, 10, -2 }, { -39, 10, -1 }, { -142, 10, -2 }, { 178, 10, -2 }, { 23, 10, -2 }, { -23, 10, -2 }, { -23, 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 { 1008148, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2425, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 6, 4, 8, 2, 5, 7, 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 { "31", "1 -0.18", "10 0.28", "11 0.01", "12 0.08", "13 -0.15", "14 -0.15", "15 0.09", "16 0.18", "17 -0.15", "18 0.18", "19 0.19", "2 -0.19", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "26 0.15", "27 0.15", "28 0.15", "3 0.33", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "4 -0.7", "5 -0.57", "6 -0.02", "7 -0.33", "8 0.09", "9 0.43" } }, { 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 { 12, 10, -1 } }, { 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 4 acceptor", "3 3 5 11 cation", "5 3 5 7 11 12 rings", "6 15 19 20 21 22 23 rings", "6 6 8 13 14 17 18 rings", "7 3 4 6 7 8 9 10 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 1 } } }