PC-Compound ::= { id { id cid 2801 }, 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 { cl, n, n, 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, 2, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 7, 7, 7, 7, 8, 8, 8, 9, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 18, 18, 19, 20, 21, 21, 21, 22, 22, 22 }, aid2 { 17, 4, 5, 6, 12, 21, 22, 11, 23, 24, 9, 13, 10, 14, 8, 9, 25, 26, 10, 27, 28, 15, 16, 12, 29, 30, 31, 32, 17, 33, 18, 34, 19, 35, 20, 36, 19, 20, 37, 38, 39, 40, 41, 42, 43, 44, 45 }, order { single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, double, single, single, single, single, double, single, single, 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 { { 48378, 10, -4 }, { -2091, 10, -4 }, { 534, 10, -4 }, { -906, 10, -4 }, { 9936, 10, -4 }, { -15369, 10, -4 }, { -715, 10, -4 }, { -12041, 10, -4 }, { 10721, 10, -4 }, { -20559, 10, -4 }, { 4152, 10, -4 }, { -4546, 10, -4 }, { 22034, 10, -4 }, { -23883, 10, -4 }, { 23083, 10, -4 }, { -33806, 10, -4 }, { 34166, 10, -4 }, { -37017, 10, -4 }, { 34686, 10, -4 }, { -41988, 10, -4 }, { 13864, 10, -4 }, { -8631, 10, -4 }, { 5064, 10, -4 }, { -10614, 10, -4 }, { -4533, 10, -4 }, { 3326, 10, -4 }, { -18153, 10, -4 }, { -8363, 10, -4 }, { 4712, 10, -4 }, { 14428, 10, -4 }, { -5225, 10, -4 }, { -14697, 10, -4 }, { 22298, 10, -4 }, { -20275, 10, -4 }, { 23685, 10, -4 }, { -37832, 10, -4 }, { -433, 10, -2 }, { 43965, 10, -4 }, { -52191, 10, -4 }, { 21446, 10, -4 }, { 14194, 10, -4 }, { 17075, 10, -4 }, { -5081, 10, -4 }, { -9759, 10, -4 }, { -18538, 10, -4 } }, y { { -10542, 10, -4 }, { -2626, 10, -4 }, { 39753, 10, -4 }, { 7185, 10, -4 }, { -7504, 10, -4 }, { -7066, 10, -4 }, { -15197, 10, -4 }, { -5128, 10, -4 }, { -13577, 10, -4 }, { -8398, 10, -4 }, { 20592, 10, -4 }, { 26787, 10, -4 }, { -6816, 10, -4 }, { -10208, 10, -4 }, { -18831, 10, -4 }, { -12701, 10, -4 }, { -11872, 10, -4 }, { -14493, 10, -4 }, { -17953, 10, -4 }, { -15731, 10, -4 }, { 38368, 10, -4 }, { 45958, 10, -4 }, { 3502, 10, -4 }, { 9535, 10, -4 }, { -2546, 10, -3 }, { -14143, 10, -4 }, { -5776, 10, -4 }, { 5133, 10, -4 }, { 27583, 10, -4 }, { 1927, 10, -3 }, { 20099, 10, -4 }, { 2797, 10, -3 }, { -2464, 10, -4 }, { -9718, 10, -4 }, { -23648, 10, -4 }, { -13725, 10, -4 }, { -16921, 10, -4 }, { -22031, 10, -4 }, { -19067, 10, -4 }, { 36065, 10, -4 }, { 30751, 10, -4 }, { 47875, 10, -4 }, { 55931, 10, -4 }, { 39972, 10, -4 }, { 47333, 10, -4 } }, z { { -14359, 10, -4 }, { -788, 10, -3 }, { 1824, 10, -4 }, { -18785, 10, -4 }, { -2061, 10, -4 }, { -558, 10, -3 }, { 20499, 10, -4 }, { 1933, 10, -3 }, { 10709, 10, -4 }, { 7406, 10, -4 }, { -1347, 10, -3 }, { -2487, 10, -4 }, { -9485, 10, -4 }, { -16398, 10, -4 }, { 15237, 10, -4 }, { 9357, 10, -4 }, { -475, 10, -3 }, { -14387, 10, -4 }, { 7643, 10, -4 }, { -1487, 10, -4 }, { 7719, 10, -4 }, { 11406, 10, -4 }, { -27193, 10, -4 }, { -23344, 10, -4 }, { 19659, 10, -4 }, { 30661, 10, -4 }, { 28428, 10, -4 }, { 19039, 10, -4 }, { -21921, 10, -4 }, { -9983, 10, -4 }, { 607, 10, -3 }, { -6486, 10, -4 }, { -19435, 10, -4 }, { -26654, 10, -4 }, { 24986, 10, -4 }, { 19406, 10, -4 }, { -22906, 10, -4 }, { 11547, 10, -4 }, { 142, 10, -4 }, { 176, 10, -4 }, { 15595, 10, -4 }, { 1215, 10, -3 }, { 14238, 10, -4 }, { 20519, 10, -4 }, { 693, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "00000AF100000008" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 854742, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 25387, 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 16527839770951606397", "10764073 3 13708717005799139863", "1100329 8 18265050232719034717", "11112662 9 17401493641360296557", "11578080 2 17630027266811966850", "12788726 201 18192710042659129933", "13134695 92 18338236071715117615", "13681431 1 18336829804743508436", "14617773 55 17825101511193450442", "14713325 29 17983018847711746478", "14787075 74 18189058758238814396", "14955137 171 18267045970935385495", "15906896 17 17905604398183130331", "16945 1 17095813195178686023", "17876694 64 17845954986343866387", "1813 80 18202563990342578798", "21041028 32 18338252508439291293", "21731228 192 17184747992155348808", "22112679 90 18198367128868642029", "23419403 2 17899378082788982628", "23557571 272 18120909760344403954", "23559900 14 17387977723267357247", "2748010 2 16376100539089360099", "35225 105 17832428600904670408", "3610482 184 17394213896033944126", "394222 165 17483405501114006975", "474 4 17766557237231084905", "495365 180 17824802672307696567", "59554788 248 11383827216718601799", "6438718 38 18050304569352522792", "6442390 28 17336468540963215889", "6786 2 17114103824662408113", "81228 2 18046341933661786028", "9981440 41 13985243145298275266" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 44466, 10, -2 }, { 622, 10, -2 }, { 445, 10, -2 }, { 199, 10, -2 }, { 186, 10, -2 }, { 956, 10, -2 }, { 13, 10, -2 }, { -621, 10, -2 }, { -197, 10, -2 }, { -1, 10, -1 }, { 176, 10, -2 }, { -1, 10, -1 }, { -48, 10, -2 }, { -52, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 933824, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 251, 10, 0 } } } } }, 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 { 8, 16, 1, 17, 18, 7, 14, 10, 3, 5, 9, 13, 4, 11, 15, 12, 2, 6 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value slist { "28", "1 -0.18", "10 -0.14", "12 0.27", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 0.18", "18 -0.15", "19 -0.15", "2 -0.57", "20 -0.15", "21 0.27", "22 0.27", "3 -0.81", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 0.37", "5 0.1", "6 0.1", "7 0.14", "8 0.14", "9 -0.14" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 46, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.05.21" }, value slist { "5", "1 2 cation", "1 3 cation", "6 5 9 13 15 17 19 rings", "6 6 10 14 16 18 20 rings", "7 2 5 6 7 8 9 10 rings" } } }, count { heavy-atom 22, 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 } }