PC-Compounds ::= { { id { id cid 28445139 }, 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 }, element { o, 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, 1, 2, 2, 3, 3, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 16, 17, 17, 19, 19, 20 }, aid2 { 16, 33, 18, 34, 5, 6, 23, 9, 20, 7, 10, 8, 21, 22, 9, 12, 11, 13, 14, 15, 24, 16, 25, 19, 26, 17, 27, 15, 28, 29, 18, 18, 30, 20, 31, 32 }, order { single, single, single, single, single, single, single, single, double, single, double, single, single, single, double, single, double, single, single, single, single, single, single, double, single, double, 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, 34 }, conformers { { x { { 45819, 10, -4 }, { 59702, 10, -4 }, { -1648, 10, -4 }, { -48637, 10, -4 }, { -15445, 10, -4 }, { 8535, 10, -4 }, { -25285, 10, -4 }, { 22141, 10, -4 }, { -38958, 10, -4 }, { -19078, 10, -4 }, { 27796, 10, -4 }, { -21909, 10, -4 }, { 29103, 10, -4 }, { -42306, 10, -4 }, { -32526, 10, -4 }, { 40414, 10, -4 }, { 41722, 10, -4 }, { 47376, 10, -4 }, { -3186, 10, -3 }, { -44956, 10, -4 }, { 8199, 10, -4 }, { 7249, 10, -4 }, { 1137, 10, -4 }, { -11874, 10, -4 }, { 22348, 10, -4 }, { -11666, 10, -4 }, { 24813, 10, -4 }, { -52772, 10, -4 }, { -3546, 10, -3 }, { 47034, 10, -4 }, { -29435, 10, -4 }, { -53158, 10, -4 }, { 39591, 10, -4 }, { 62989, 10, -4 } }, y { { 12289, 10, -4 }, { 92, 10, -2 }, { -4111, 10, -4 }, { 8754, 10, -4 }, { -7166, 10, -4 }, { -14053, 10, -4 }, { 2805, 10, -4 }, { -7867, 10, -4 }, { -551, 10, -4 }, { -20457, 10, -4 }, { -577, 10, -4 }, { 1626, 10, -3 }, { -941, 10, -3 }, { -13918, 10, -4 }, { -23833, 10, -4 }, { 5172, 10, -4 }, { -3664, 10, -4 }, { 3628, 10, -4 }, { 25871, 10, -4 }, { 21629, 10, -4 }, { -19021, 10, -4 }, { -21838, 10, -4 }, { 5485, 10, -4 }, { -28517, 10, -4 }, { 62, 10, -3 }, { 19747, 10, -4 }, { -15041, 10, -4 }, { -16824, 10, -4 }, { -34177, 10, -4 }, { -4938, 10, -4 }, { 3632, 10, -3 }, { 28693, 10, -4 }, { 12298, 10, -4 }, { 7096, 10, -4 } }, z { { -18465, 10, -4 }, { 5415, 10, -4 }, { 202, 10, -4 }, { 612, 10, -4 }, { -637, 10, -4 }, { -89, 10, -3 }, { 471, 10, -4 }, { 751, 10, -4 }, { -406, 10, -4 }, { -2609, 10, -4 }, { -9709, 10, -4 }, { 2459, 10, -4 }, { 1274, 10, -3 }, { -238, 10, -3 }, { -3481, 10, -4 }, { -8182, 10, -4 }, { 14265, 10, -4 }, { 3805, 10, -4 }, { 3511, 10, -4 }, { 2527, 10, -4 }, { -10674, 10, -4 }, { 6739, 10, -4 }, { 173, 10, -3 }, { -3551, 10, -4 }, { -19045, 10, -4 }, { 3247, 10, -4 }, { 20986, 10, -4 }, { -31, 10, -2 }, { -5025, 10, -4 }, { 23659, 10, -4 }, { 5048, 10, -4 }, { 3273, 10, -4 }, { -25935, 10, -4 }, { 14324, 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 "01B209D300000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 698981, 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 { 40632, 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 { "10319926 262 18200009799689296994", "10411042 1 17908418405576074983", "10498660 4 18201723924972914416", "10670039 82 18409739443500393052", "10912923 1 17967529103618633714", "10937287 8 17624424069531523361", "11056379 131 18341337794165552775", "11405975 8 18339642213970106202", "12107183 9 17831005837258635002", "12173636 292 18270113505597741991", "12236239 1 18186798093660206474", "12390115 104 17916318147560320425", "12403814 3 17749387036413847565", "12596602 18 17458067071058044953", "12616971 3 17676204671828983350", "12788726 201 17827086404507564498", "13675066 3 13045944624769245714", "14341114 328 18186518800247190464", "14739800 52 18194390320567103016", "15806764 133 17561088050415654800", "16988056 13 15670404809365707685", "19050596 39 18113615685878029106", "19377110 9 18186525427345013219", "20511986 3 18114164337779911272", "20645477 56 18343865494182655251", "20715895 44 17684639936101938061", "21033648 29 17203316819503065282", "21033650 10 18267328494173617140", "21065198 48 18261103063447838490", "23402539 116 18410847793659336278", "235170 7 16845578595145425300", "23557571 272 18131356327319149798", "23559900 14 18057324977045660982", "23596394 208 17131844127233967238", "245318 6 17099199820390226652", "2916195 48 18058721533370169856", "3268164 11 18059846286119824231", "341906 21 18413105056940232856", "3472631 163 18411983546263490485", "34797466 226 17632302323361921340", "3545911 37 18343023259316656950", "38570 142 17314540148000250644", "4214541 1 18412260614629765130", "441001 317 18342174474962993160", "474 4 17749111088711835130", "5104073 3 18336266747405518179", "5281201 14 16559039289784462592", "542803 24 18040718077957381150", "573450 72 18335129895363621250", "633830 44 18040159500428827914", "7064713 232 18337673001366046517", "7808743 9 18412542093801385440", "9981440 41 18408044004986892811" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 38989, 10, -2 }, { 1261, 10, -2 }, { 233, 10, -2 }, { 105, 10, -2 }, { 88, 10, -1 }, { 3, 10, -1 }, { -9, 10, -2 }, { 45, 10, -1 }, { 28, 10, -2 }, { -354, 10, -2 }, { -3, 10, -2 }, { 164, 10, -2 }, { 11, 10, -2 }, { -115, 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 { 860773, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2089, 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, 7, 14, 23, 26, 10, 5, 8, 15, 18, 17, 6, 9, 25, 4, 24, 20, 3, 13, 19, 11, 2, 21, 16, 12, 22 } } } } }, 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 -0.53", "10 -0.15", "11 -0.15", "12 -0.15", "13 -0.15", "14 -0.15", "15 -0.15", "16 0.08", "17 -0.15", "18 0.08", "19 -0.15", "2 -0.53", "20 0.16", "23 0.4", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.87", "30 0.15", "31 0.15", "32 0.15", "33 0.45", "34 0.45", "4 -0.62", "5 0.1", "6 0.51", "8 -0.14", "9 0.31" } }, { 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 { 3, 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 { "8", "1 1 donor", "1 2 donor", "1 3 cation", "1 3 donor", "1 4 acceptor", "6 4 7 9 12 19 20 rings", "6 5 7 9 10 14 15 rings", "6 8 11 13 16 17 18 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 30 } } }