PC-Compounds ::= { { id { id cid 54713255 }, 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 }, element { o, o, o, o, n, c, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 8, 11, 12, 12, 13, 13, 14, 14, 15, 15, 17, 17, 18, 18, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 27, 27, 28, 28, 29 }, aid2 { 9, 16, 11, 38, 10, 16, 6, 10, 12, 7, 14, 9, 15, 9, 10, 11, 13, 20, 21, 16, 17, 18, 30, 19, 31, 22, 23, 19, 32, 33, 24, 34, 25, 35, 27, 36, 28, 37, 26, 39, 26, 40, 41, 29, 42, 29, 43, 44 }, order { single, single, single, single, double, double, single, single, single, single, double, single, double, double, single, single, double, double, single, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, single, single, double, single, double, single, single, single, 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, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44 }, conformers { { x { { 12376, 10, -4 }, { 17876, 10, -4 }, { -8349, 10, -4 }, { 34713, 10, -4 }, { -22113, 10, -4 }, { -23436, 10, -4 }, { -11812, 10, -4 }, { 2669, 10, -4 }, { 1267, 10, -4 }, { -9633, 10, -4 }, { 16214, 10, -4 }, { -33935, 10, -4 }, { 26984, 10, -4 }, { -35804, 10, -4 }, { -12826, 10, -4 }, { 25168, 10, -4 }, { 40628, 10, -4 }, { -3668, 10, -3 }, { -25198, 10, -4 }, { -42556, 10, -4 }, { -36811, 10, -4 }, { 4741, 10, -3 }, { 46748, 10, -4 }, { -54055, 10, -4 }, { -48309, 10, -4 }, { -56931, 10, -4 }, { 60313, 10, -4 }, { 59651, 10, -4 }, { 66433, 10, -4 }, { -45089, 10, -4 }, { -3981, 10, -4 }, { -46351, 10, -4 }, { -25819, 10, -4 }, { -40402, 10, -4 }, { -30234, 10, -4 }, { 42775, 10, -4 }, { 41591, 10, -4 }, { 9373, 10, -4 }, { -6075, 10, -3 }, { -50559, 10, -4 }, { -65882, 10, -4 }, { 65596, 10, -4 }, { 64418, 10, -4 }, { 76479, 10, -4 } }, y { { -21205, 10, -4 }, { 19838, 10, -4 }, { 21697, 10, -4 }, { -24144, 10, -4 }, { 2993, 10, -4 }, { -11296, 10, -4 }, { -19132, 10, -4 }, { 782, 10, -4 }, { -12527, 10, -4 }, { 9442, 10, -4 }, { 6176, 10, -4 }, { 11075, 10, -4 }, { -1824, 10, -4 }, { -17868, 10, -4 }, { -33176, 10, -4 }, { -16527, 10, -4 }, { 3777, 10, -4 }, { -31802, 10, -4 }, { -39466, 10, -4 }, { 9763, 10, -4 }, { 20245, 10, -4 }, { 5249, 10, -4 }, { 7601, 10, -4 }, { 17621, 10, -4 }, { 28103, 10, -4 }, { 2679, 10, -3 }, { 10546, 10, -4 }, { 12899, 10, -4 }, { 14372, 10, -4 }, { -12378, 10, -4 }, { -3947, 10, -3 }, { -36618, 10, -4 }, { -50305, 10, -4 }, { 2789, 10, -4 }, { 21325, 10, -4 }, { 2309, 10, -4 }, { 6509, 10, -4 }, { 23887, 10, -4 }, { 16625, 10, -4 }, { 35231, 10, -4 }, { 32912, 10, -4 }, { 11692, 10, -4 }, { 15877, 10, -4 }, { 18496, 10, -4 } }, z { { 972, 10, -4 }, { -2163, 10, -4 }, { -47, 10, -4 }, { 2735, 10, -4 }, { -644, 10, -4 }, { -925, 10, -4 }, { -197, 10, -4 }, { -493, 10, -4 }, { 148, 10, -4 }, { -581, 10, -4 }, { -595, 10, -4 }, { 155, 10, -4 }, { 484, 10, -4 }, { -25, 10, -2 }, { -254, 10, -4 }, { 1526, 10, -4 }, { 312, 10, -4 }, { -2607, 10, -4 }, { -1355, 10, -4 }, { 11042, 10, -4 }, { -9954, 10, -4 }, { -11786, 10, -4 }, { 12249, 10, -4 }, { 1182, 10, -3 }, { -9177, 10, -4 }, { 171, 10, -3 }, { -11949, 10, -4 }, { 12087, 10, -4 }, { -12, 10, -4 }, { -3792, 10, -4 }, { 406, 10, -4 }, { -3724, 10, -4 }, { -1439, 10, -4 }, { 19099, 10, -4 }, { -18541, 10, -4 }, { -21172, 10, -4 }, { 21759, 10, -4 }, { -448, 10, -3 }, { 20313, 10, -4 }, { -17056, 10, -4 }, { 2317, 10, -4 }, { -21369, 10, -4 }, { 2138, 10, -3 }, { -14, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "0342DBA700000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1249801, 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 { 40643, 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 18113341898882579777", "10050765 1 18410572882026143570", "10165383 225 18341057337628665881", "10290309 65 18341058440797418455", "10319926 262 18270097116503564602", "10411042 1 17834394906048414047", "10493431 412 18411421679184802153", "10675989 125 17617090314041843245", "10906281 52 17988652835122760569", "1100329 8 18266171721478102210", "11135609 187 18265602214206703477", "12107183 9 18118389667114705506", "12236239 1 17749943479871363376", "12293681 160 17845932923123780009", "12390115 104 18343311357407186355", "12422481 6 17458624463176267708", "12597179 24 18201443540775459639", "12616971 3 17458340858338902268", "12788726 201 18262508329534559467", "13140716 1 18338235943188482155", "13540713 4 18271542930517137886", "13631057 29 18268988872263659351", "138480 1 17041759791188158743", "13911987 19 18337664206032829245", "14068700 675 18048869990563309535", "14765038 42 18201452324600914177", "14790565 3 18124319298578603065", "15131766 46 15432034480639594302", "15196674 1 18410572877467016426", "1577012 14 18186801414250415356", "15927050 60 18412263900591840543", "1601671 61 18408040711052528564", "16087824 20 18338795720100347951", "16126227 98 18341620308808964833", "17980427 23 17822015362759142148", "21033648 144 18339633456562983789", "21033648 29 18266727013916551281", "21236236 1 18341049713206796071", "21267235 1 18121786289939295647", "21279426 13 18272377451805897518", "21421861 104 17823123541963568690", "21424621 283 18058458612415502801", "22311459 1 18266177421142420287", "22393880 68 18341619213681955702", "23522609 53 17822870770253693388", "23557571 272 18200887278402544390", "23559900 14 18272095968339388238", "23569914 152 16983231773407555684", "249057 25 17750509753955463884", "249057 3 18268149756651772118", "2747138 104 18120380018846254050", "283562 15 18338508742700857539", "335352 9 18266740173521889750", "34934 24 18408881815513680000", "350125 39 18411420635745080595", "4073 2 18342740750007052560", "5104073 3 18408600353575275058", "5171179 24 17842551027019756585", "5758199 1 18271813372508575833", "6086070 43 17775279478780937458", "6327066 14 18335415717517317533", "6669772 16 18200038330946015103", "7808743 9 18409164411244772425" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 56835, 10, -2 }, { 1435, 10, -2 }, { 402, 10, -2 }, { 98, 10, -2 }, { 1339, 10, -2 }, { 307, 10, -2 }, { -5, 10, -2 }, { -1109, 10, -2 }, { -7, 10, -1 }, { -614, 10, -2 }, { 31, 10, -2 }, { 37, 10, -2 }, { -46, 10, -2 }, { -15, 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 { 1288549, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2943, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2011.09.13" }, value ivec { 1, 2, 3 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "44", "1 -0.23", "10 0.62", "11 0.08", "12 0.12", "13 -0.01", "14 -0.15", "15 -0.15", "16 0.71", "17 0.03", "18 -0.15", "19 -0.15", "2 -0.53", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.57", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.45", "39 0.15", "4 -0.57", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "5 -0.29", "6 0.12", "7 0.03", "8 0.01", "9 0.05" } }, { 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 { 2, 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 donor", "1 3 acceptor", "1 4 acceptor", "6 1 8 9 11 13 16 rings", "6 12 20 21 24 25 26 rings", "6 17 22 23 27 28 29 rings", "6 5 6 7 8 9 10 rings", "6 6 7 14 15 18 19 rings" } } }, count { heavy-atom 29, 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 3 } } }