PC-Compounds ::= { { id { id cid 2920571 }, 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 }, element { cl, o, o, o, n, n, 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, 2, 2, 3, 3, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 9, 10, 11, 11, 12, 13, 13, 15, 15, 16, 17, 17, 17, 18, 18, 19, 19, 20, 21, 21, 22, 23, 23, 23 }, aid2 { 14, 9, 20, 10, 34, 16, 7, 16, 25, 12, 22, 8, 9, 24, 10, 11, 15, 12, 14, 26, 13, 14, 18, 19, 27, 17, 23, 28, 29, 21, 30, 20, 31, 32, 22, 33, 35, 36, 37, 38 }, order { single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, double, double, double, single, single, single, double, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 7, above 5, top 8, bottom 9, below 24, 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 }, conformers { { x { { 20771, 10, -4 }, { -24386, 10, -4 }, { 6003, 10, -4 }, { -217, 10, -2 }, { -23265, 10, -4 }, { 32547, 10, -4 }, { -14455, 10, -4 }, { 1, 10, -3 }, { -19409, 10, -4 }, { 982, 10, -3 }, { 366, 10, -3 }, { 23352, 10, -4 }, { 26986, 10, -4 }, { 1712, 10, -3 }, { -19624, 10, -4 }, { -26079, 10, -4 }, { -35522, 10, -4 }, { 40605, 10, -4 }, { -25411, 10, -4 }, { -2813, 10, -3 }, { 50104, 10, -4 }, { 45588, 10, -4 }, { -38585, 10, -4 }, { -15858, 10, -4 }, { -27176, 10, -4 }, { -3862, 10, -4 }, { -16206, 10, -4 }, { -44835, 10, -4 }, { -30976, 10, -4 }, { 44173, 10, -4 }, { -27361, 10, -4 }, { -32482, 10, -4 }, { 60677, 10, -4 }, { 13989, 10, -4 }, { 52553, 10, -4 }, { -43305, 10, -4 }, { -45385, 10, -4 }, { -29438, 10, -4 } }, y { { 15643, 10, -4 }, { -24111, 10, -4 }, { -10086, 10, -4 }, { 21802, 10, -4 }, { 7775, 10, -4 }, { -5713, 10, -4 }, { -275, 10, -3 }, { -339, 10, -4 }, { -16346, 10, -4 }, { -4115, 10, -4 }, { 5731, 10, -4 }, { -1952, 10, -4 }, { 4219, 10, -4 }, { 8014, 10, -4 }, { -21786, 10, -4 }, { 19154, 10, -4 }, { 28288, 10, -4 }, { 6402, 10, -4 }, { -34552, 10, -4 }, { -35484, 10, -4 }, { 2538, 10, -4 }, { -3428, 10, -4 }, { 41095, 10, -4 }, { -258, 10, -3 }, { 6787, 10, -4 }, { 8607, 10, -4 }, { -17494, 10, -4 }, { 22837, 10, -4 }, { 30744, 10, -4 }, { 11096, 10, -4 }, { -42124, 10, -4 }, { -43159, 10, -4 }, { 4148, 10, -4 }, { -12051, 10, -4 }, { -6659, 10, -4 }, { 38941, 10, -4 }, { 47409, 10, -4 }, { 46794, 10, -4 } }, z { { 29919, 10, -4 }, { -7466, 10, -4 }, { -20802, 10, -4 }, { -16223, 10, -4 }, { 2219, 10, -4 }, { -15724, 10, -4 }, { -2724, 10, -4 }, { 11, 10, -3 }, { 217, 10, -3 }, { -9093, 10, -4 }, { 12061, 10, -4 }, { -6636, 10, -4 }, { 5517, 10, -4 }, { 14777, 10, -4 }, { 14375, 10, -4 }, { -5061, 10, -4 }, { 2534, 10, -4 }, { 7993, 10, -4 }, { 12412, 10, -4 }, { -1039, 10, -4 }, { -1352, 10, -4 }, { -12949, 10, -4 }, { -5017, 10, -4 }, { -13621, 10, -4 }, { 11551, 10, -4 }, { 19366, 10, -4 }, { 23679, 10, -4 }, { 4451, 10, -4 }, { 12201, 10, -4 }, { 17116, 10, -4 }, { 19868, 10, -4 }, { -7273, 10, -4 }, { 395, 10, -4 }, { -26001, 10, -4 }, { -20616, 10, -4 }, { -1466, 10, -3 }, { 784, 10, -4 }, { -6959, 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 "002C907B00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 490075, 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 { 45703, 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 { "10165383 225 18194696860450719741", "11578080 2 18201166558451007200", "11582403 64 16619476123531902233", "11796584 16 18338520725849231654", "12160290 23 18188188975890279651", "12363563 72 17974572708208455179", "12500047 106 18337956688387538374", "12549972 3 18059277821433696082", "12633257 1 16914282798909694691", "12714826 92 18270415986959050574", "12788726 201 18042138702957506483", "13583140 156 18272357703451376930", "13681431 1 17541095807003384135", "13955234 65 17326059452073041713", "15219462 58 18122309567416343762", "15842332 3 17458611316444677456", "16752209 62 17751059509195066339", "17357779 13 18128524063007999311", "1813 80 17977682122975939627", "18219364 16 17489870479145792966", "20600515 1 17537972029933574033", "21033648 29 18340200770172302329", "21792961 116 18059871554092759278", "22182313 1 17845924260369877000", "23493267 7 18412260606303555384", "23557571 272 18193263307487834913", "23559900 14 18264198291711471106", "25 1 17843962538014811621", "2748010 2 17845925338137447736", "3729539 64 17545619858843792142", "59755656 520 18263922146873603757", "6049 1 18058729242361757896", "6442390 28 18266183829792372953", "7399639 24 17697021897276891480", "81228 2 18335696200303347763", "9981440 41 16625409182669716833" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 44763, 10, -2 }, { 806, 10, -2 }, { 401, 10, -2 }, { 192, 10, -2 }, { 625, 10, -2 }, { 14, 10, -2 }, { 81, 10, -2 }, { 24, 10, -1 }, { -126, 10, -2 }, { -899, 10, -2 }, { 26, 10, -2 }, { 136, 10, -2 }, { 32, 10, -2 }, { 22, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 970749, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2462, 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 { 1, 34, 16, 33, 36, 28, 19, 52, 39, 41, 35, 18, 38, 21, 3, 13, 48, 7, 26, 50, 37, 53, 14, 23, 5, 49, 27, 51, 15, 30, 43, 40, 12, 24, 44, 9, 17, 8, 47, 32, 10, 46, 6, 22, 42, 25, 45, 31, 20, 4, 29, 11, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "30", "1 -0.18", "10 0.08", "11 -0.15", "12 0.31", "14 0.18", "15 -0.15", "16 0.57", "17 0.06", "18 -0.15", "19 -0.15", "2 -0.28", "20 -0.01", "21 -0.15", "22 0.16", "25 0.37", "26 0.15", "27 0.15", "3 -0.53", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.45", "35 0.15", "4 -0.57", "5 -0.73", "6 -0.62", "7 0.62", "8 -0.14", "9 -0.04" } }, { 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 { 5, 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 { "9", "1 2 acceptor", "1 23 hydrophobe", "1 3 donor", "1 4 acceptor", "1 5 donor", "1 6 acceptor", "5 2 9 15 19 20 rings", "6 6 12 13 18 21 22 rings", "6 8 10 11 12 13 14 rings" } } }, count { heavy-atom 23, 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 6 } } }