PC-Compounds ::= { { id { id cid 60651621 }, 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 }, element { s, o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 5, 6, 6, 7, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 15, 15, 16, 16, 17, 17, 17, 18, 19 }, aid2 { 6, 8, 9, 10, 20, 31, 20, 7, 8, 7, 11, 12, 9, 21, 22, 15, 16, 13, 23, 14, 24, 14, 25, 26, 18, 27, 19, 28, 18, 19, 20, 29, 30 }, order { single, single, single, single, single, single, double, single, double, single, double, double, single, single, single, double, single, single, single, single, single, double, single, single, single, single, double, single, double, 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 }, conformers { { x { { 25544, 10, -4 }, { -3785, 10, -4 }, { -63857, 10, -4 }, { -67636, 10, -4 }, { 2591, 10, -3 }, { 40681, 10, -4 }, { 38888, 10, -4 }, { 18113, 10, -4 }, { 3613, 10, -4 }, { -17414, 10, -4 }, { 53239, 10, -4 }, { 50075, 10, -4 }, { 64144, 10, -4 }, { 62605, 10, -4 }, { -25339, 10, -4 }, { -23383, 10, -4 }, { -45202, 10, -4 }, { -39232, 10, -4 }, { -37277, 10, -4 }, { -59688, 10, -4 }, { 1163, 10, -4 }, { 1433, 10, -4 }, { 54514, 10, -4 }, { 48986, 10, -4 }, { 73952, 10, -4 }, { 71201, 10, -4 }, { -20741, 10, -4 }, { -17881, 10, -4 }, { -45228, 10, -4 }, { -4152, 10, -3 }, { -73637, 10, -4 } }, y { { 889, 10, -3 }, { 4194, 10, -4 }, { -1176, 10, -3 }, { 7145, 10, -4 }, { -10404, 10, -4 }, { 504, 10, -3 }, { -5586, 10, -4 }, { -3564, 10, -4 }, { -5985, 10, -4 }, { 2994, 10, -4 }, { 10995, 10, -4 }, { -10404, 10, -4 }, { 6037, 10, -4 }, { -4523, 10, -4 }, { 12557, 10, -4 }, { -779, 10, -3 }, { 552, 10, -4 }, { 11336, 10, -4 }, { -9011, 10, -4 }, { -712, 10, -4 }, { -6141, 10, -4 }, { -1579, 10, -3 }, { 19243, 10, -4 }, { -18649, 10, -4 }, { 10505, 10, -4 }, { -8247, 10, -4 }, { 20978, 10, -4 }, { -15575, 10, -4 }, { 18893, 10, -4 }, { -17552, 10, -4 }, { -12519, 10, -4 } }, z { { -1277, 10, -3 }, { 1391, 10, -4 }, { -6123, 10, -4 }, { 5917, 10, -4 }, { 4341, 10, -4 }, { -5467, 10, -4 }, { 3441, 10, -4 }, { -3703, 10, -4 }, { -5327, 10, -4 }, { 1213, 10, -4 }, { -7474, 10, -4 }, { 10579, 10, -4 }, { -285, 10, -4 }, { 8629, 10, -4 }, { 7564, 10, -4 }, { -5317, 10, -4 }, { 852, 10, -4 }, { 7384, 10, -4 }, { -5498, 10, -4 }, { 652, 10, -4 }, { -16028, 10, -4 }, { -89, 10, -3 }, { -14418, 10, -4 }, { 17568, 10, -4 }, { -1691, 10, -4 }, { 14133, 10, -4 }, { 12665, 10, -4 }, { -10486, 10, -4 }, { 12388, 10, -4 }, { -10702, 10, -4 }, { -62, 10, -2 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "039D786500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 563269, 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 { 40727, 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 { "10 15 16916775315245739858", "10354089 29 18260550026695277676", "10688039 33 16877940521371241956", "10968037 39 18344147003777469599", "11315181 36 18413390956213280417", "11646440 116 16415202294871296306", "12107183 9 17617376182589834306", "12166972 35 18333450958515158500", "12236239 1 18408040710487753295", "12390115 104 16773250474593073313", "12516196 113 15502376729343148462", "12596602 18 18114183059515773466", "12616971 3 18260547856945645903", "12730499 353 15267348418383055892", "12916748 109 16774080657321753104", "13073987 5 16988572247022173539", "13167372 99 18187365385203526693", "13533116 47 18186798050689584314", "13668630 136 17167582678473077579", "13685833 64 16298387950527383608", "13914758 101 17385716955561899389", "14170010 4 17313104176881815028", "1420 363 16128658556587190407", "14251764 18 18333731330043268476", "14251764 46 16298103189800471140", "14848160 23 16298390166588155169", "14933364 13 13542467566108266099", "15183329 4 8430317939535427843", "17844677 252 13840268078593892214", "19377110 9 18342185431693513217", "19489759 90 18131633378753787259", "200 152 18040431088021038565", "20281389 69 18410291406679823512", "21033648 29 16588290731294485732", "21065198 48 18337391539484656176", "221357 26 13183022900031313866", "2215653 11 14923941245323685395", "22224240 67 17968092054215419058", "2297311 6 16988571203498153497", "23198884 109 12895074020404806935", "23402539 116 18341889714710932151", "23536379 177 17894910715769282745", "23557571 272 17131846343057543176", "23559900 14 17917423272383142153", "26918003 58 17095248024647726673", "300161 21 18410571786149359718", "34797466 226 17060345158270614124", "3545911 37 16200433572163566172", "4073 2 17023474152334330274", "4325135 7 18343022189811758652", "5104073 3 18041562550379944034", "542803 24 18411982459799839862", "59755656 520 17821725070252229723", "67856867 119 18337954618039780661" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 39285, 10, -2 }, { 1858, 10, -2 }, { 121, 10, -2 }, { 1, 10, 0 }, { 548, 10, -2 }, { 5, 10, -2 }, { 2, 10, -2 }, { -13, 10, -2 }, { -227, 10, -2 }, { -33, 10, -2 }, { -2, 10, -2 }, { -24, 10, -2 }, { 7, 10, -2 }, { -171, 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 { 850024, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2168, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 69, 42, 16, 75, 40, 66, 57, 7, 8, 49, 48, 84, 51, 23, 50, 35, 11, 32, 62, 13, 85, 26, 88, 22, 54, 28, 4, 79, 74, 2, 63, 17, 46, 39, 14, 76, 44, 3, 89, 9, 52, 55, 70, 25, 15, 64, 20, 77, 45, 56, 71, 58, 19, 43, 59, 33, 80, 6, 53, 30, 60, 10, 21, 67, 18, 91, 73, 5, 29, 47, 31, 38, 12, 68, 65, 83, 27, 37, 41, 86, 24, 82, 81, 34, 87, 61, 36, 78, 90, 72 } } } } }, 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 -0.08", "10 0.08", "11 -0.15", "12 -0.15", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 0.09", "18 -0.15", "19 -0.15", "2 -0.36", "20 0.63", "23 0.15", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.65", "30 0.15", "31 0.5", "4 -0.57", "5 -0.57", "6 0.04", "7 0.23", "8 0.2", "9 0.46" } }, { 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 { 4, 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 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "3 3 4 20 anion", "5 1 5 6 7 8 rings", "6 10 15 16 17 18 19 rings", "6 6 7 11 12 13 14 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 1 } } }