PC-Compounds ::= { { id { id cid 15811847 }, 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 }, element { o, o, 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 } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 8, 9, 9, 10, 11, 12, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 21, 21, 22, 23, 24, 24, 25, 25, 26, 26, 26, 27 }, aid2 { 11, 13, 5, 6, 12, 10, 12, 7, 9, 8, 11, 8, 13, 28, 10, 29, 15, 14, 30, 18, 16, 17, 20, 21, 22, 31, 23, 32, 33, 34, 35, 22, 23, 26, 24, 36, 25, 37, 38, 39, 27, 40, 27, 41, 42, 43, 44, 45 }, order { double, double, single, single, single, single, double, double, single, double, single, single, single, single, double, single, single, single, single, single, double, single, double, single, single, single, double, single, single, single, single, double, single, single, single, single, double, single, single, single, double, single, single, 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, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45 }, conformers { { x { { 1894, 10, -3 }, { -13122, 10, -4 }, { -1975, 10, -4 }, { -21745, 10, -4 }, { -8427, 10, -4 }, { 11583, 10, -4 }, { 1125, 10, -4 }, { 13787, 10, -4 }, { -2255, 10, -3 }, { -28582, 10, -4 }, { 21464, 10, -4 }, { -8767, 10, -4 }, { -1532, 10, -4 }, { 36102, 10, -4 }, { -43373, 10, -4 }, { 42477, 10, -4 }, { 42494, 10, -4 }, { 9927, 10, -4 }, { 62921, 10, -4 }, { -50429, 10, -4 }, { -50248, 10, -4 }, { 56101, 10, -4 }, { 56118, 10, -4 }, { -64362, 10, -4 }, { -6418, 10, -3 }, { 77493, 10, -4 }, { -71238, 10, -4 }, { 23446, 10, -4 }, { -28336, 10, -4 }, { -338, 10, -3 }, { 37196, 10, -4 }, { 37227, 10, -4 }, { 16041, 10, -4 }, { 16009, 10, -4 }, { 5885, 10, -4 }, { -4521, 10, -3 }, { -44885, 10, -4 }, { 61286, 10, -4 }, { 61317, 10, -4 }, { -69858, 10, -4 }, { -69535, 10, -4 }, { 82468, 10, -4 }, { 78968, 10, -4 }, { 82449, 10, -4 }, { -82086, 10, -4 } }, y { { 24737, 10, -4 }, { -36685, 10, -4 }, { 4182, 10, -4 }, { 16689, 10, -4 }, { -7947, 10, -4 }, { 215, 10, -3 }, { -17868, 10, -4 }, { -11467, 10, -4 }, { -7487, 10, -4 }, { 4607, 10, -4 }, { 12507, 10, -4 }, { 16299, 10, -4 }, { -3197, 10, -3 }, { 9306, 10, -4 }, { 5305, 10, -4 }, { 7918, 10, -4 }, { 7889, 10, -4 }, { -42089, 10, -4 }, { 3411, 10, -4 }, { 5501, 10, -4 }, { 5765, 10, -4 }, { 4922, 10, -4 }, { 4896, 10, -4 }, { 6156, 10, -4 }, { 6423, 10, -4 }, { 23, 10, -3 }, { 662, 10, -3 }, { -16339, 10, -4 }, { -16659, 10, -4 }, { 25843, 10, -4 }, { 9084, 10, -4 }, { 9033, 10, -4 }, { -40773, 10, -4 }, { -40708, 10, -4 }, { -52253, 10, -4 }, { 5153, 10, -4 }, { 5624, 10, -4 }, { 3775, 10, -4 }, { 3729, 10, -4 }, { 631, 10, -3 }, { 6784, 10, -4 }, { 4462, 10, -4 }, { -10615, 10, -4 }, { 4435, 10, -4 }, { 7133, 10, -4 } }, z { { 176, 10, -4 }, { 6, 10, -4 }, { 4, 10, -3 }, { 85, 10, -4 }, { 44, 10, -4 }, { 14, 10, -4 }, { 15, 10, -4 }, { 0, 10, 0 }, { 59, 10, -4 }, { 147, 10, -4 }, { 8, 10, -4 }, { 46, 10, -4 }, { -2, 10, -3 }, { -15, 10, -4 }, { 45, 10, -4 }, { -12101, 10, -4 }, { 12059, 10, -4 }, { -78, 10, -4 }, { -42, 10, -4 }, { 12074, 10, -4 }, { -12083, 10, -4 }, { -12114, 10, -4 }, { 12045, 10, -4 }, { 11976, 10, -4 }, { -12181, 10, -4 }, { -54, 10, -4 }, { -151, 10, -4 }, { -26, 10, -4 }, { 18, 10, -4 }, { 3, 10, -4 }, { -21514, 10, -4 }, { 21482, 10, -4 }, { 8889, 10, -4 }, { -9056, 10, -4 }, { -109, 10, -4 }, { 21606, 10, -4 }, { -21542, 10, -4 }, { -21596, 10, -4 }, { 21517, 10, -4 }, { 21343, 10, -4 }, { -21622, 10, -4 }, { 8739, 10, -4 }, { -4, 10, -3 }, { -887, 10, -3 }, { -227, 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 "00F1450700000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 822988, 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 { 35628, 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 { "10050765 1 18050287265372671324", "102385 1 17688588264712759765", "10835480 77 18130221696736130288", "1100329 8 18340205318362794193", "11135926 11 18411415095295486191", "11524674 6 18341613741614032503", "11578080 2 17842833602009242288", "11646440 116 18202571686850302481", "11719270 70 18336259059656624763", "11991303 11 17967818300873235063", "12107698 1 16487255465135601296", "12236239 1 17530966916967993812", "12597179 24 18273221901847015894", "12741549 16 13695859355874292326", "12838862 33 18337936953377115312", "13140716 1 18267021854577636392", "13533116 47 17988644039578364606", "13540713 4 17899136006306757741", "13540713 5 17913206456586308217", "13631057 29 18128807716409199087", "13692114 37 18129653235764843575", "13914758 101 16128385843892416016", "13968360 50 18335134259256401463", "14028597 1 17774447066262526466", "14117953 113 18335137579271292781", "14790565 3 18410583911175047113", "14866123 147 18339081626016881419", "14933364 13 15791730801894017557", "15042514 8 18264210390339295827", "15131766 46 16155982641231452956", "15183329 4 18413107260184797596", "15849732 13 17748828527403875948", "15927050 60 18411979169650403583", "16728300 4 17461696443225312066", "16994733 274 16200430264748800115", "17913733 40 18342190959649382251", "18681886 176 18335977661910470569", "20554085 129 18130209506885461674", "20567600 254 18410288103902421679", "20771845 171 17822020770155155102", "21033648 29 17488447733238828778", "21054139 6 18271795874595287399", "21236236 1 18339360889744460095", "21781051 124 18115328755080273194", "21781055 127 18129123168413141696", "21859007 373 18042943459581164972", "22224240 67 18413668024226458825", "22311459 1 18410856555429634060", "22956985 138 17754730529639181786", "23516275 137 15792577331326997113", "23536379 177 15769779043803123877", "23559900 14 18200031880374673192", "23569917 315 18341054098691126871", "23569943 247 17558566711530103910", "23576562 1 17969790876183026268", "249057 3 18334580174906594692", "283562 15 18200035032121299432", "3178227 256 18336559278028910073", "335352 9 18411138060945681468", "340366 18 18187931745746025252", "3411729 13 18114741525682034931", "34797466 226 11818997353830976954", "38695281 34 17917714599709245319", "4017518 198 18273500074869725294", "404807 14 14974377884136821508", "4073 2 17203038699085619380", "4093350 32 17203056174880798479", "4340502 62 18412546500480061495", "484989 97 18194681690932016363", "5104073 3 18265329702204007496", "5385378 56 18339368456922805139", "5486654 2 18411983567927886381", "5758199 1 18272091582840123409", "59755656 215 18411700954642326804", "59755656 520 18343576360952494375", "6669772 16 18343587304608838374" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 53395, 10, -2 }, { 1778, 10, -2 }, { 289, 10, -2 }, { 105, 10, -2 }, { 4, 10, -1 }, { 484, 10, -2 }, { -1, 10, -2 }, { -853, 10, -2 }, { -5, 10, -2 }, { -35, 10, -2 }, { -1, 10, -2 }, { 18, 10, -2 }, { -28, 10, -2 }, { 2, 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 { 1191331, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2848, 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, 8, 15, 2, 5, 13, 9, 17, 6, 3, 4, 16, 14, 7, 11, 10, 12 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "39", "1 -0.57", "10 0.14", "11 0.57", "12 0.4", "13 0.6", "14 0.09", "15 0.03", "16 -0.15", "17 -0.15", "18 0.06", "19 -0.14", "2 -0.57", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 0.14", "27 -0.15", "28 0.15", "29 0.15", "3 0.29", "30 0.06", "31 0.15", "32 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.62", "40 0.15", "41 0.15", "45 0.15", "5 -0.2", "6 -0.24", "7 -0.09", "8 -0.15", "9 -0.11" } }, { 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 { "7", "1 1 acceptor", "1 2 acceptor", "3 3 4 12 cation", "5 3 5 6 7 8 rings", "6 14 16 17 19 22 23 rings", "6 15 20 21 24 25 27 rings", "6 3 4 5 9 10 12 rings" } } }, count { heavy-atom 27, 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 2 } } }