PC-Compounds ::= { { id { id cid 5758422 }, 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 }, element { o, o, o, o, o, o, n, n, n, n, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h }, charge { { aid 3, value -1 }, { aid 5, value -1 }, { aid 9, value 1 }, { aid 10, value 1 } } }, bonds { aid1 { 1, 2, 3, 4, 5, 6, 7, 7, 7, 8, 8, 8, 9, 10, 11, 11, 12, 13, 13, 13, 14, 14, 15, 18, 18, 19, 19, 20, 21, 21, 22 }, aid2 { 16, 17, 9, 9, 10, 10, 11, 17, 24, 16, 17, 27, 12, 20, 12, 14, 16, 15, 18, 19, 15, 23, 25, 20, 26, 21, 28, 22, 22, 29, 30 }, order { double, double, single, double, single, double, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, double, single, double, single, single, single } }, stereo { planar { left 14, ltop 11, lbottom 23, right 15, rtop 25, rbottom 13, parity opposite, type planar } }, 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 }, conformers { { x { { -4971, 10, -3 }, { -38748, 10, -4 }, { -13217, 10, -4 }, { -33017, 10, -4 }, { 63818, 10, -4 }, { 48575, 10, -4 }, { -23289, 10, -4 }, { -44415, 10, -4 }, { -2456, 10, -3 }, { 51823, 10, -4 }, { -19456, 10, -4 }, { -28192, 10, -4 }, { 1836, 10, -3 }, { -6061, 10, -4 }, { 4193, 10, -4 }, { -41734, 10, -4 }, { -35682, 10, -4 }, { 28203, 10, -4 }, { 21553, 10, -4 }, { 41609, 10, -4 }, { 3496, 10, -3 }, { 44988, 10, -4 }, { -486, 10, -3 }, { -1658, 10, -3 }, { 2211, 10, -4 }, { 25356, 10, -4 }, { -53583, 10, -4 }, { 14058, 10, -4 }, { 37592, 10, -4 }, { 55323, 10, -4 } }, y { { 8883, 10, -4 }, { -3247, 10, -3 }, { 22871, 10, -4 }, { 26366, 10, -4 }, { -5116, 10, -4 }, { -15425, 10, -4 }, { -15462, 10, -4 }, { -11888, 10, -4 }, { 1926, 10, -3 }, { -7656, 10, -4 }, { -2423, 10, -4 }, { 5772, 10, -4 }, { 1827, 10, -4 }, { 91, 10, -3 }, { -979, 10, -4 }, { 1377, 10, -4 }, { -20786, 10, -4 }, { -4215, 10, -4 }, { 10461, 10, -4 }, { -1551, 10, -4 }, { 13123, 10, -4 }, { 7119, 10, -4 }, { 4181, 10, -4 }, { -21571, 10, -4 }, { -481, 10, -3 }, { -10954, 10, -4 }, { -15457, 10, -4 }, { 15484, 10, -4 }, { 19908, 10, -4 }, { 9438, 10, -4 } }, z { { -1091, 10, -3 }, { 638, 10, -3 }, { -704, 10, -4 }, { -9693, 10, -4 }, { -6545, 10, -4 }, { -18514, 10, -4 }, { 7242, 10, -4 }, { -2296, 10, -4 }, { -4105, 10, -4 }, { -9213, 10, -4 }, { 47, 10, -2 }, { -1346, 10, -4 }, { 3409, 10, -4 }, { 9005, 10, -4 }, { 477, 10, -4 }, { -5378, 10, -4 }, { 396, 10, -3 }, { -4242, 10, -4 }, { 13763, 10, -4 }, { -1463, 10, -4 }, { 16542, 10, -4 }, { 893, 10, -3 }, { 19272, 10, -4 }, { 11829, 10, -4 }, { -9525, 10, -4 }, { -12289, 10, -4 }, { -4838, 10, -4 }, { 19798, 10, -4 }, { 24605, 10, -4 }, { 11374, 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 "0057DDD600000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 809815, 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 { 61129, 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 { "10680689 15 18260835899096020561", "11089746 13 16660364805612350132", "11370993 144 17846506941196931435", "11796584 16 18264772061321053050", "12236239 1 16660640743848708360", "12390115 104 18267302020365288233", "12403259 415 18272086106524933192", "12616971 3 15864058867460510368", "12916754 54 18341900743749156881", "13583140 156 18202280299431625998", "14573314 32 18410292489185220406", "14910302 57 18261386681686953046", "15880784 105 17131542946867992567", "15961568 22 18042400421375715724", "17844677 252 18334579070387725968", "17870717 6 18410299094613040407", "19489759 90 18333448729447425130", "200 152 16773793684175123209", "20645477 56 18335138640455027865", "20645477 70 17561362864446585294", "21033648 29 17988627606495439960", "21033650 10 17968669203067366416", "21065201 7 18335976523843760026", "21267235 1 18261115227259340371", "21682296 61 17203059461190059318", "221357 26 18059850632437317144", "221490 88 18201440302892240472", "22393880 68 18410853244305371482", "22943178 12 18272364291551277520", "2297311 6 18334862740213836235", "23402539 116 18114732823967042427", "23557571 272 18413110541455506701", "23559900 14 18411132550170331080", "314194 84 16988847151374187286", "3268164 11 18114731694622823877", "5104073 3 17989208136024109490", "5281201 14 18343584053639919144", "542803 24 16587739832771071176", "543368 44 16370735871575114790", "59755656 215 18410291380820388071", "59755656 520 18198070170867587401", "7495541 125 18131355241446771928", "9709674 26 18341606044721011873" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 39761, 10, -2 }, { 1276, 10, -2 }, { 229, 10, -2 }, { 124, 10, -2 }, { 837, 10, -2 }, { 33, 10, -2 }, { 1, 10, -2 }, { 357, 10, -2 }, { 351, 10, -2 }, { -3, 10, 0 }, { 5, 10, -2 }, { 103, 10, -2 }, { -3, 10, -2 }, { 287, 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 { 864953, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2143, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.05.05" }, value ivec { 2, 6, 4, 1, 5, 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 { "30", "1 -0.57", "10 0.91", "11 0.11", "12 0.22", "13 0.03", "14 -0.15", "15 -0.18", "16 0.62", "17 0.69", "18 -0.15", "19 -0.15", "2 -0.57", "20 0.13", "21 -0.15", "22 -0.15", "23 0.15", "24 0.37", "25 0.15", "26 0.15", "27 0.37", "28 0.15", "29 0.15", "3 -0.52", "30 0.15", "4 -0.52", "5 -0.52", "6 -0.52", "7 -0.54", "8 -0.49", "9 0.84" } }, { 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 { "12", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 3 anion", "1 4 acceptor", "1 5 acceptor", "1 5 anion", "1 6 acceptor", "1 7 donor", "1 8 donor", "6 13 18 19 20 21 22 rings", "6 7 8 11 12 16 17 rings" } } }, count { heavy-atom 22, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 6 } } }