PC-Compounds ::= { { id { id cid 44143698 }, 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, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54 }, element { s, o, o, o, o, n, n, n, c, c, c, c, c, 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, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 3, 3, 6, 6, 6, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 25, 27, 28, 28, 29, 30, 30, 30, 31, 31, 31 }, aid2 { 4, 5, 8, 23, 26, 30, 27, 31, 7, 9, 13, 11, 47, 48, 10, 12, 32, 11, 33, 34, 14, 15, 16, 17, 18, 19, 20, 21, 35, 22, 36, 24, 37, 25, 38, 27, 39, 28, 40, 26, 41, 26, 42, 24, 25, 43, 44, 29, 29, 45, 46, 49, 50, 51, 52, 53, 54 }, order { double, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, double, single, double, single, single, single, double, single, single, single, double, single, single, single, double, single, double, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 9, above 6, top 10, bottom 12, below 32, 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, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54 }, conformers { { x { { 53335, 10, -4 }, { 17779, 10, -4 }, { -54933, 10, -4 }, { 51153, 10, -4 }, { 61096, 10, -4 }, { 806, 10, -4 }, { -10723, 10, -4 }, { 60114, 10, -4 }, { -1239, 10, -4 }, { -16465, 10, -4 }, { -20499, 10, -4 }, { 3813, 10, -4 }, { 12987, 10, -4 }, { -34485, 10, -4 }, { 13382, 10, -4 }, { -1059, 10, -4 }, { 23951, 10, -4 }, { 1443, 10, -3 }, { -38044, 10, -4 }, { -4434, 10, -3 }, { 1808, 10, -3 }, { 3638, 10, -4 }, { 37802, 10, -4 }, { 36359, 10, -4 }, { 26837, 10, -4 }, { 13207, 10, -4 }, { -51457, 10, -4 }, { -57754, 10, -4 }, { -61312, 10, -4 }, { 1237, 10, -3 }, { -6883, 10, -3 }, { 3261, 10, -4 }, { -19447, 10, -4 }, { -20838, 10, -4 }, { 17269, 10, -4 }, { -8496, 10, -4 }, { 23172, 10, -4 }, { 6109, 10, -4 }, { -30516, 10, -4 }, { -42033, 10, -4 }, { 25533, 10, -4 }, { -569, 10, -4 }, { 44771, 10, -4 }, { 27756, 10, -4 }, { -65428, 10, -4 }, { -7191, 10, -3 }, { 6106, 10, -3 }, { 67839, 10, -4 }, { 17121, 10, -4 }, { 14844, 10, -4 }, { 1602, 10, -4 }, { -69773, 10, -4 }, { -74486, 10, -4 }, { -72944, 10, -4 } }, y { { -27494, 10, -4 }, { 52406, 10, -4 }, { -26325, 10, -4 }, { -39089, 10, -4 }, { -28884, 10, -4 }, { -4224, 10, -4 }, { -9254, 10, -4 }, { -14934, 10, -4 }, { 8235, 10, -4 }, { 8789, 10, -4 }, { -2088, 10, -4 }, { 19914, 10, -4 }, { -9635, 10, -4 }, { -4233, 10, -4 }, { 28417, 10, -4 }, { 22327, 10, -4 }, { -7492, 10, -4 }, { -17269, 10, -4 }, { -14371, 10, -4 }, { 3844, 10, -4 }, { 39332, 10, -4 }, { 33242, 10, -4 }, { -2062, 10, -3 }, { -12984, 10, -4 }, { -22761, 10, -4 }, { 41744, 10, -4 }, { -1643, 10, -3 }, { 1785, 10, -4 }, { -8354, 10, -4 }, { 54282, 10, -4 }, { -27877, 10, -4 }, { 7825, 10, -4 }, { 5775, 10, -4 }, { 18519, 10, -4 }, { 26667, 10, -4 }, { 15912, 10, -4 }, { -1713, 10, -4 }, { -19032, 10, -4 }, { -20772, 10, -4 }, { 11789, 10, -4 }, { 45922, 10, -4 }, { 34532, 10, -4 }, { -1116, 10, -3 }, { -28603, 10, -4 }, { 8065, 10, -4 }, { -9405, 10, -4 }, { -16517, 10, -4 }, { -9547, 10, -4 }, { 63201, 10, -4 }, { 45913, 10, -4 }, { 56259, 10, -4 }, { -36185, 10, -4 }, { -30647, 10, -4 }, { -19003, 10, -4 } }, z { { 4372, 10, -4 }, { 12863, 10, -4 }, { 15531, 10, -4 }, { 12905, 10, -4 }, { -7872, 10, -4 }, { -9295, 10, -4 }, { -4046, 10, -4 }, { 13767, 10, -4 }, { -16698, 10, -4 }, { -18198, 10, -4 }, { -8625, 10, -4 }, { -8866, 10, -4 }, { -6129, 10, -4 }, { -5264, 10, -4 }, { -14408, 10, -4 }, { 3979, 10, -4 }, { -14482, 10, -4 }, { 5455, 10, -4 }, { 3632, 10, -4 }, { -10938, 10, -4 }, { -7103, 10, -4 }, { 11283, 10, -4 }, { 334, 10, -4 }, { -1125, 10, -3 }, { 8686, 10, -4 }, { 5743, 10, -4 }, { 6854, 10, -4 }, { -7716, 10, -4 }, { 118, 10, -3 }, { 25933, 10, -4 }, { 18375, 10, -4 }, { -26688, 10, -4 }, { -28305, 10, -4 }, { -15812, 10, -4 }, { -24404, 10, -4 }, { 8602, 10, -4 }, { -23642, 10, -4 }, { 12223, 10, -4 }, { 8167, 10, -4 }, { -17964, 10, -4 }, { -11472, 10, -4 }, { 21197, 10, -4 }, { -17878, 10, -4 }, { 17799, 10, -4 }, { -12151, 10, -4 }, { 3237, 10, -4 }, { 23873, 10, -4 }, { 9663, 10, -4 }, { 30148, 10, -4 }, { 32552, 10, -4 }, { 25586, 10, -4 }, { 25444, 10, -4 }, { 9414, 10, -4 }, { 23306, 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 "02A1945200000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 102137, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 50767, 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 { "10074138 170 17837207073906647377", "10985338 8 16341770341939218129", "11070050 100 17910118250172224273", "11411753 29 17772184216764629594", "11456790 92 18337686205340401921", "12166972 35 17676493800638279038", "12293681 160 17401450798824461124", "12516196 113 18338793425168487727", "12522641 24 18126018280672315859", "12741549 16 17988064596575825073", "12788726 201 17619606013313841453", "12988421 55 17480000326641667961", "131258 43 18197241203825272262", "13140716 1 17908132536414732196", "133893 2 17909791604686604829", "13533116 47 18264782137345789683", "13540713 4 18042112302378893061", "13955234 65 18196095662389217545", "14028597 1 17915195704527547496", "14068700 675 17968940773886370374", "14444916 359 17978224186994588936", "14565420 104 17695918005114685361", "14713325 29 17838332983041526334", "14950920 106 18269295589781112075", "14955137 171 18412825776449431999", "15131766 46 16340845639985769242", "15230672 131 17687745352862220092", "15347590 135 18188756281320965506", "15684970 41 18192965258306845330", "15878777 1 11779709844048361308", "15927050 60 17978797040788335990", "17913733 40 17981612877240131985", "17980427 23 17846218809285045385", "17980427 26 17840854484825904820", "21033648 29 16772955788233714439", "21049683 271 18260558856926635796", "21120745 212 18197226836911791860", "21304253 13 18342451492059374493", "21304303 172 18056478353218724349", "21344244 78 17774734120849958611", "21796203 349 18267890378580237739", "23559900 14 18040715913963634575", "244849 19 18043223886874960277", "249999 5 18194403513930837973", "3418910 222 18337391532023609260", "3552219 110 18263099738199175276", "376196 1 16696117826338629605", "4408954 87 16838272134938550609", "469060 322 18193565463043111280", "5104073 3 18266194971317107003", "5385378 56 18124322859106368081", "5895379 119 16986345732298528441", "613672 6 18270400473611362503", "6371380 46 18116140092505302269", "6376802 137 18335422301369743378", "6679774 75 17827908852980982536", "6697151 62 18339623587012798773", "6703917 75 17542527362269075645", "79837 15 17114375399681420364", "9962374 69 18341888654424488951" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 60339, 10, -2 }, { 1362, 10, -2 }, { 653, 10, -2 }, { 184, 10, -2 }, { 1293, 10, -2 }, { 963, 10, -2 }, { -47, 10, -2 }, { -2009, 10, -2 }, { -482, 10, -2 }, { -878, 10, -2 }, { -488, 10, -2 }, { 11, 10, -2 }, { 11, 10, -1 }, { 199, 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 { 1306973, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3337, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 2, 66, 54, 41, 55, 57, 29, 19, 63, 69, 51, 58, 70, 61, 43, 50, 72, 18, 44, 40, 59, 67, 42, 47, 28, 4, 71, 34, 53, 38, 36, 35, 11, 24, 46, 39, 13, 23, 62, 60, 65, 68, 37, 22, 48, 30, 17, 56, 64, 45, 21, 15, 49, 16, 14, 20, 25, 52, 9, 3, 10, 12, 1, 26, 27, 33, 31, 32, 5, 7, 6, 8 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "45", "1 1.45", "10 0.06", "11 0.3", "12 -0.14", "13 0.1", "14 0.09", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.36", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.01", "24 -0.15", "25 -0.15", "26 0.08", "27 0.08", "28 -0.15", "29 -0.15", "3 -0.36", "30 0.28", "31 0.28", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.65", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.42", "48 0.42", "5 -0.65", "6 -0.43", "7 -0.49", "8 -0.98", "9 0.51" } }, { 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 { 66, 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 acceptor", "1 7 acceptor", "1 8 donor", "5 6 7 9 10 11 rings", "6 12 15 16 21 22 26 rings", "6 13 17 18 23 24 25 rings", "6 14 19 20 27 28 29 rings" } } }, count { heavy-atom 31, 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 1 } } }