PC-Compounds ::= { { id { id cid 66377048 }, 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 { s, o, o, o, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 13, 13, 14, 15, 16, 17, 17, 18, 19, 20, 21, 21 }, aid2 { 19, 20, 12, 17, 14, 17, 16, 8, 16, 27, 18, 19, 21, 35, 36, 9, 11, 22, 10, 13, 12, 23, 24, 25, 26, 14, 15, 28, 15, 29, 18, 30, 31, 20, 21, 32, 33, 34 }, order { single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, double, double, single, single, single, single, single, single, double, single, single, single, single } }, stereo { tetrahedral { center 8, above 5, top 9, bottom 11, below 22, parity any, type tetrahedral } }, 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 { { 53674, 10, -4 }, { -37681, 10, -4 }, { -50722, 10, -4 }, { 20729, 10, -4 }, { 6736, 10, -4 }, { 28646, 10, -4 }, { 37552, 10, -4 }, { -5429, 10, -4 }, { -17564, 10, -4 }, { -21266, 10, -4 }, { -6277, 10, -4 }, { -32566, 10, -4 }, { -25174, 10, -4 }, { -40013, 10, -4 }, { -36574, 10, -4 }, { 18889, 10, -4 }, { -49181, 10, -4 }, { 30426, 10, -4 }, { 40227, 10, -4 }, { 43295, 10, -4 }, { 42271, 10, -4 }, { -4434, 10, -4 }, { -15535, 10, -4 }, { 2321, 10, -4 }, { -15373, 10, -4 }, { -6328, 10, -4 }, { 6356, 10, -4 }, { -22289, 10, -4 }, { -42469, 10, -4 }, { -48214, 10, -4 }, { -58172, 10, -4 }, { 47067, 10, -4 }, { 36845, 10, -4 }, { 52822, 10, -4 }, { 39053, 10, -4 }, { 27471, 10, -4 } }, y { { 302, 10, -3 }, { 17887, 10, -4 }, { 12298, 10, -4 }, { -28041, 10, -4 }, { -10687, 10, -4 }, { 6422, 10, -4 }, { 3565, 10, -3 }, { -1859, 10, -3 }, { -10555, 10, -4 }, { 121, 10, -4 }, { -25474, 10, -4 }, { 7244, 10, -4 }, { -13815, 10, -4 }, { 4053, 10, -4 }, { -6438, 10, -4 }, { -16225, 10, -4 }, { 21039, 10, -4 }, { -6866, 10, -4 }, { 12589, 10, -4 }, { -10589, 10, -4 }, { 26958, 10, -4 }, { -26645, 10, -4 }, { 2848, 10, -4 }, { -32078, 10, -4 }, { -31529, 10, -4 }, { -18219, 10, -4 }, { -841, 10, -4 }, { -22123, 10, -4 }, { -8919, 10, -4 }, { 31345, 10, -4 }, { 20317, 10, -4 }, { -20295, 10, -4 }, { 29581, 10, -4 }, { 29223, 10, -4 }, { 45382, 10, -4 }, { 34555, 10, -4 } }, z { { -3185, 10, -4 }, { 11607, 10, -4 }, { -7872, 10, -4 }, { -3736, 10, -4 }, { 2613, 10, -4 }, { 2317, 10, -4 }, { -6489, 10, -4 }, { 3393, 10, -4 }, { 88, 10, -4 }, { 8301, 10, -4 }, { 17091, 10, -4 }, { 484, 10, -3 }, { -11276, 10, -4 }, { -6283, 10, -4 }, { -14557, 10, -4 }, { -935, 10, -4 }, { 3493, 10, -4 }, { -1008, 10, -4 }, { 1512, 10, -4 }, { -4282, 10, -4 }, { 4368, 10, -4 }, { -4005, 10, -4 }, { 17097, 10, -4 }, { 18677, 10, -4 }, { 17877, 10, -4 }, { 25303, 10, -4 }, { 5111, 10, -4 }, { -17669, 10, -4 }, { -23309, 10, -4 }, { -11, 10, -3 }, { 972, 10, -3 }, { -7182, 10, -4 }, { 13527, 10, -4 }, { 6276, 10, -4 }, { -3851, 10, -4 }, { -7559, 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 "03F4D55800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 350237, 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 { 50902, 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 { "10928967 22 9582978902905581028", "11089746 13 18409161117690703926", "12363563 72 12463566292068675291", "12596602 18 13551197675737680180", "12633257 1 18041547114378296936", "12769317 202 18338223873913427904", "13103583 49 12035993647903759622", "13590594 115 17761778360470618466", "1420 369 9223227455391945528", "14251764 38 18265615575237751972", "14420673 8 11171286013894957248", "14528608 73 18342452647057047436", "14848178 96 18410008875257176576", "15003188 100 18410291423669451180", "15064981 194 18341064007438264613", "15295992 7 18186810149243419410", "16994733 274 16662299886306572839", "17834072 32 18409168844015012128", "17959699 21 18342736312456581296", "18335252 114 18122336883476775085", "193927 3 10807927202217725791", "20238998 120 17399522715560794867", "21033648 144 18188480384957534934", "21033648 29 17168131326258912076", "21315763 76 18340196414879784632", "21709351 56 18343018896078349022", "21860390 5 18272377451668722012", "21864079 5 18411419535616222538", "22079108 93 18187374199235787699", "22122407 14 17904211334774920353", "22182937 141 18261679284575793891", "22950370 63 8502385463891204554", "23227448 37 18412263952098864175", "23402655 69 18273214171010890270", "23559900 14 18271805688437595002", "245318 6 17752497713427899420", "25265897 201 17701287869016347261", "2838139 119 18413102840515672500", "3380486 145 17542240398318879635", "3472631 163 18272370824481559861", "474 4 18409165502187616506", "5104073 3 18186235147791003442", "543358 83 18342459197430929594", "56616090 13 18409728439599046883", "56633871 153 8069210863316840677", "57724786 102 17894919533753801860", "59027123 10 18059856177329442414", "59124914 9 18335421232054417162", "6328613 192 18189620609303652084", "633830 44 18410006624277601750", "67856867 119 18271229552681283162", "9981440 41 18267014141064455522" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 40347, 10, -2 }, { 122, 10, -1 }, { 322, 10, -2 }, { 112, 10, -2 }, { 217, 10, -2 }, { 13, 10, -1 }, { 8, 10, -2 }, { 88, 10, -1 }, { -192, 10, -2 }, { 201, 10, -2 }, { 4, 10, -1 }, { -98, 10, -2 }, { -32, 10, -2 }, { -36, 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 { 858513, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2291, 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, 32, 7, 75, 78, 77, 44, 35, 22, 74, 47, 69, 50, 20, 65, 80, 63, 26, 60, 24, 56, 19, 42, 36, 30, 72, 4, 71, 40, 61, 46, 66, 21, 9, 29, 79, 73, 49, 52, 54, 11, 15, 57, 33, 14, 76, 53, 48, 6, 25, 27, 18, 10, 38, 43, 23, 5, 62, 28, 45, 34, 51, 3, 41, 2, 58, 16, 31, 64, 55, 17, 13, 59, 8, 37, 68, 70, 12, 39, 67 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "27", "1 -0.08", "10 -0.15", "12 0.08", "13 -0.15", "14 0.08", "15 -0.15", "16 0.72", "17 0.56", "18 0.14", "19 0.2", "2 -0.36", "20 -0.11", "21 0.45", "23 0.15", "27 0.37", "28 0.15", "29 0.15", "3 -0.36", "32 0.15", "35 0.36", "36 0.36", "4 -0.57", "5 -0.73", "6 -0.57", "7 -0.99", "8 0.44", "9 -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 { 56, 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 { "10", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 donor", "1 6 acceptor", "1 7 cation", "1 7 donor", "5 1 6 18 19 20 rings", "5 2 3 12 14 17 rings", "6 9 10 12 13 14 15 rings" } } }, count { heavy-atom 21, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }