PC-Compounds ::= { { id { id cid 70132775 }, 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 }, element { n, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 2, 3, 3, 4, 4, 4, 5, 5, 5, 5, 6, 7, 8, 8, 8, 9, 10, 10, 11, 12, 12, 12, 13, 14, 14, 15, 16, 16, 16, 17, 17, 18 }, aid2 { 6, 11, 7, 15, 25, 9, 15, 13, 33, 34, 6, 8, 19, 20, 7, 9, 12, 21, 22, 10, 11, 13, 14, 16, 23, 24, 17, 18, 26, 27, 28, 29, 30, 18, 31, 32 }, order { double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, double, 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 }, conformers { { x { { -2924, 10, -4 }, { -11102, 10, -4 }, { 10417, 10, -4 }, { 35981, 10, -4 }, { -25396, 10, -4 }, { -1106, 10, -3 }, { -5691, 10, -4 }, { -34427, 10, -4 }, { 7735, 10, -4 }, { 16154, 10, -4 }, { 10179, 10, -4 }, { -4906, 10, -3 }, { 29855, 10, -4 }, { 18432, 10, -4 }, { -108, 10, -3 }, { -57853, 10, -4 }, { 37774, 10, -4 }, { 32065, 10, -4 }, { -26495, 10, -4 }, { -28679, 10, -4 }, { -33605, 10, -4 }, { -30962, 10, -4 }, { -52666, 10, -4 }, { -49961, 10, -4 }, { -20765, 10, -4 }, { 14283, 10, -4 }, { -2811, 10, -4 }, { -54699, 10, -4 }, { -68272, 10, -4 }, { -57418, 10, -4 }, { 48375, 10, -4 }, { 3821, 10, -3 }, { 45866, 10, -4 }, { 30618, 10, -4 } }, y { { 14112, 10, -4 }, { -21828, 10, -4 }, { -24573, 10, -4 }, { -13585, 10, -4 }, { 5653, 10, -4 }, { 3283, 10, -4 }, { -9248, 10, -4 }, { 4702, 10, -4 }, { -1117, 10, -3 }, { 147, 10, -4 }, { 12718, 10, -4 }, { 7548, 10, -4 }, { -1091, 10, -4 }, { 23894, 10, -4 }, { -30654, 10, -4 }, { 6981, 10, -4 }, { 10317, 10, -4 }, { 22795, 10, -4 }, { 15575, 10, -4 }, { -1589, 10, -4 }, { -5271, 10, -4 }, { 11849, 10, -4 }, { 242, 10, -4 }, { 17466, 10, -4 }, { -24183, 10, -4 }, { 33802, 10, -4 }, { -41304, 10, -4 }, { 14412, 10, -4 }, { 9033, 10, -4 }, { -2912, 10, -4 }, { 9663, 10, -4 }, { 31742, 10, -4 }, { -14016, 10, -4 }, { -22139, 10, -4 } }, z { { 5041, 10, -4 }, { 3547, 10, -4 }, { -1251, 10, -4 }, { -5683, 10, -4 }, { 9032, 10, -4 }, { 5789, 10, -4 }, { 3531, 10, -4 }, { -3372, 10, -4 }, { 52, 10, -3 }, { -244, 10, -4 }, { 2148, 10, -4 }, { 5, 10, -4 }, { -325, 10, -3 }, { 1408, 10, -4 }, { 634, 10, -4 }, { -12387, 10, -4 }, { -3897, 10, -4 }, { -157, 10, -3 }, { 13586, 10, -4 }, { 16589, 10, -4 }, { -7868, 10, -4 }, { -10949, 10, -4 }, { 7337, 10, -4 }, { 4586, 10, -4 }, { 538, 10, -3 }, { 3174, 10, -4 }, { 44, 10, -4 }, { -19781, 10, -4 }, { -9739, 10, -4 }, { -17054, 10, -4 }, { -6198, 10, -4 }, { -2065, 10, -4 }, { -779, 10, -3 }, { -5296, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "042E242700000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 447168, 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 { 45808, 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 { "10411042 1 17689718558645901011", "10688039 33 17539135365003034115", "10693767 8 17986670376834870919", "10967382 1 18411709776863881224", "11471102 20 18410856538281263989", "11725454 13 17531515538852330905", "12011746 2 18411428289197480292", "12236239 1 17703513208259201001", "12500047 106 18194684989013186616", "12730499 353 18333734594503146177", "12824470 246 13181924466044787636", "13140716 1 18339088176236860994", "13380535 76 18342182201867588938", "13583140 156 17386008415883886481", "13836976 161 18408885135702722165", "13862211 1 18267305322857288310", "14251717 144 18412263896090235241", "14911166 2 18411709768136790172", "15099037 51 18410299090560575238", "15196674 1 18410858801897743139", "15475509 84 11891592612643408879", "16945 1 18340222803522367586", "17134986 127 18335982059777172213", "18186145 218 18341907293611271121", "20645477 70 18410012105124902027", "21501502 16 18194969775752145120", "21521239 73 18131346406245591391", "21524375 3 18334296469855049867", "22182313 1 18194987315808095602", "22289505 5 18191012414355660133", "22713019 99 18343026549398690878", "231179 274 17821725022869932321", "2334 1 18196382639361303210", "23402655 69 18343018896083720901", "23558518 356 17684082865683652184", "23559900 14 18200325432983965148", "25 1 18409445886506241605", "2748010 2 18195827355850691138", "2871803 45 18340484474500198677", "3060560 45 18410290289755809031", "3071541 37 18335423434977072243", "335352 9 18410577297452282780", "34934 24 18336543928142737496", "352729 6 18269288995924565826", "4072396 5 18261939765883938384", "474 4 18410856572931159257", "53917941 68 18125987498098555061", "543358 83 18124597479716031953", "58051976 378 18412824660179622581", "633830 44 17986417566785890817", "69090 78 18410856602631816545", "81228 2 17616247426424367947", "81539 233 18259983756341869851", "8272917 22 18268714922623078085" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 35051, 10, -2 }, { 824, 10, -2 }, { 282, 10, -2 }, { 82, 10, -2 }, { 1117, 10, -2 }, { 163, 10, -2 }, { -5, 10, -2 }, { -445, 10, -2 }, { -303, 10, -2 }, { -17, 10, -1 }, { 5, 10, -2 }, { 55, 10, -2 }, { -11, 10, -2 }, { 35, 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 { 769807, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1892, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 7, 8, 5, 10, 2, 9, 6, 3, 4 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "21", "1 -0.62", "11 0.31", "13 0.1", "14 -0.15", "15 0.04", "17 -0.15", "18 -0.15", "2 0.03", "25 0.27", "26 0.15", "27 0.15", "3 -0.57", "31 0.15", "32 0.15", "33 0.4", "34 0.4", "4 -0.9", "5 0.14", "6 0.17", "7 -0.15", "9 0.23" } }, { 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 { 3, 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 1 acceptor", "1 16 hydrophobe", "1 2 donor", "1 4 cation", "1 4 donor", "3 2 3 15 cation", "5 2 3 7 9 15 rings", "6 1 6 7 9 10 11 rings", "6 10 11 13 14 17 18 rings" } } }, count { heavy-atom 18, 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 103 } } }