PC-Compounds ::= { { id { id cid 44554590 }, 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 }, element { o, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 17, 17, 18, 19, 19, 19 }, aid2 { 9, 7, 9, 23, 4, 8, 5, 6, 9, 20, 21, 10, 12, 8, 13, 14, 11, 22, 15, 19, 16, 24, 17, 25, 18, 26, 16, 27, 28, 18, 29, 30, 31, 32, 33 }, order { double, single, single, single, double, single, single, single, single, single, single, single, double, single, double, double, double, single, single, single, single, single, single, single, single, single, double, single, single, double, 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 }, conformers { { x { { 2213, 10, -4 }, { 19728, 10, -4 }, { 5886, 10, -4 }, { -3062, 10, -4 }, { 51, 10, -3 }, { -17428, 10, -4 }, { 26227, 10, -4 }, { 19721, 10, -4 }, { 7301, 10, -4 }, { -26908, 10, -4 }, { -40376, 10, -4 }, { -21416, 10, -4 }, { 40256, 10, -4 }, { 27649, 10, -4 }, { -44363, 10, -4 }, { -34883, 10, -4 }, { 47884, 10, -4 }, { 41574, 10, -4 }, { -50513, 10, -4 }, { 7233, 10, -4 }, { -8163, 10, -4 }, { -24013, 10, -4 }, { 25162, 10, -4 }, { -14223, 10, -4 }, { 45418, 10, -4 }, { 22885, 10, -4 }, { -54821, 10, -4 }, { -37991, 10, -4 }, { 58713, 10, -4 }, { 4743, 10, -3 }, { -51102, 10, -4 }, { -47928, 10, -4 }, { -60439, 10, -4 } }, y { { -32326, 10, -4 }, { -17794, 10, -4 }, { 939, 10, -3 }, { 1245, 10, -4 }, { -1147, 10, -3 }, { 4642, 10, -4 }, { -531, 10, -3 }, { 705, 10, -3 }, { -21361, 10, -4 }, { -5526, 10, -4 }, { -2341, 10, -4 }, { 17996, 10, -4 }, { -5686, 10, -4 }, { 18591, 10, -4 }, { 11013, 10, -4 }, { 21181, 10, -4 }, { 5883, 10, -4 }, { 18033, 10, -4 }, { -13208, 10, -4 }, { -9056, 10, -4 }, { -1622, 10, -3 }, { -15997, 10, -4 }, { -25275, 10, -4 }, { 26088, 10, -4 }, { -15126, 10, -4 }, { 28296, 10, -4 }, { 13631, 10, -4 }, { 31578, 10, -4 }, { 5379, 10, -4 }, { 27109, 10, -4 }, { -16627, 10, -4 }, { -21727, 10, -4 }, { -9776, 10, -4 } }, z { { -951, 10, -4 }, { -3298, 10, -4 }, { -1295, 10, -4 }, { 3296, 10, -4 }, { 10471, 10, -4 }, { 1439, 10, -4 }, { -2074, 10, -4 }, { -233, 10, -4 }, { 1423, 10, -4 }, { 288, 10, -4 }, { -1459, 10, -4 }, { 844, 10, -4 }, { -3056, 10, -4 }, { 1199, 10, -4 }, { -2053, 10, -4 }, { -904, 10, -4 }, { -1596, 10, -4 }, { 658, 10, -4 }, { -2702, 10, -4 }, { 18803, 10, -4 }, { 15135, 10, -4 }, { 391, 10, -4 }, { -7539, 10, -4 }, { 1789, 10, -4 }, { -4707, 10, -4 }, { 2502, 10, -4 }, { -3426, 10, -4 }, { -1356, 10, -4 }, { -2201, 10, -4 }, { 1764, 10, -4 }, { -13082, 10, -4 }, { 3681, 10, -4 }, { 406, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.01.21" }, value sval "02A7D95E00000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 705214, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 30458, 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 { "10411042 1 17185314245092212107", "10498660 4 18334571313692821605", "10608611 8 18336263431970320181", "10616163 171 18412263926572069127", "11370993 70 18409727369793279470", "11806522 49 18409729577701868839", "11961588 58 17896904212429398428", "12403259 415 18341894129816402344", "12403260 363 18408881837173314720", "12592029 89 18410293592791784370", "12730499 353 18335992969468708595", "12788726 201 17319581584438277362", "128620 24 18343021099106388621", "138480 1 17762338011477998334", "14251751 93 18130783469103173439", "14415576 193 18408888403861760252", "14787075 74 18200311146988607137", "15196674 1 18410575063188248941", "15536298 74 18341613672509044068", "17349148 13 18040997362374222313", "17492 89 18340206289273725551", "18186145 218 18272100370084890792", "200 152 18131914862194111289", "20645477 70 18271808973459433054", "21267235 1 18411991259987440767", "21524375 3 18260829310769162586", "21618674 54 18337950087386723231", "21709351 56 18335978701139309436", "221490 88 18338525135783547635", "22182313 1 18193583209642944746", "22393880 68 18339082570940503790", "22950370 63 9727637224034232768", "23227448 37 18270399519896039630", "23366157 5 17969506991734994874", "23402539 116 18411694417617927092", "23402655 69 18342175540057107157", "23558518 356 17684925100660589048", "23559900 14 18125433112125429010", "25 1 18336828598189831916", "2871803 45 18410569600496348255", "3060560 45 18340205189919729998", "3323516 105 18201716284073003641", "351380 180 18409165519710364008", "3545911 37 18336547132125192613", "4214541 1 18411982434114925773", "4280585 95 17408532744940450022", "474 4 18041003942116550229", "474229 33 18337953497242914939", "4990 188 18202570557632073260", "5104073 3 18409449150702622865", "543358 83 18124881153135554593", "58051976 378 18412824698528405759", "59755656 215 18409450262935517759", "6138700 20 18265618672368446094", "6333272 397 18409166644933617416", "633830 44 18342457015133992972", "69090 78 18411418457616477698", "7364860 26 18195245520609629579", "7495541 125 17131827737300908337", "77779 3 18412827962719621645", "8272917 22 18270123379284398189", "9709674 26 18410581664817168759" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 37518, 10, -2 }, { 978, 10, -2 }, { 257, 10, -2 }, { 69, 10, -2 }, { 219, 10, -2 }, { 98, 10, -2 }, { 6, 10, -2 }, { -267, 10, -2 }, { -127, 10, -2 }, { 1, 10, -2 }, { -2, 10, -2 }, { 0, 10, 0 }, { 7, 10, -2 }, { 9, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 821674, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2001, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.01.21" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 2, 8, 9, 1, 7, 10, 4, 6, 3, 5 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "28", "1 -0.57", "10 -0.15", "11 -0.14", "12 -0.15", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 0.14", "2 -0.55", "22 0.15", "23 0.37", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.63", "30 0.15", "4 0.3", "5 0.12", "6 0.09", "7 0.12", "8 0.18", "9 0.57" } }, { 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 { 14, 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 1 acceptor", "1 2 donor", "1 3 acceptor", "6 6 10 11 12 15 16 rings", "6 7 8 13 14 17 18 rings", "7 2 3 4 5 7 8 9 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 5 } } }