PC-Compound ::= { id { id cid 11522867 }, 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 }, element { p, f, f, o, o, o, o, o, n, n, 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, 1, 1, 1, 2, 3, 4, 5, 6, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 11, 12, 12, 13, 13, 14, 14, 14, 16, 16, 17, 17, 18, 19, 21, 22, 22, 22 }, aid2 { 4, 5, 7, 15, 15, 15, 36, 37, 20, 21, 12, 21, 30, 20, 31, 32, 12, 13, 23, 24, 20, 25, 16, 17, 15, 18, 19, 18, 26, 19, 27, 28, 29, 22, 33, 34, 35 }, order { single, single, double, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 12, above 9, top 11, bottom 20, below 25, 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 }, conformers { { x { { 40727, 10, -4 }, { 42132, 10, -4 }, { 40975, 10, -4 }, { 35145, 10, -4 }, { 5663, 10, -3 }, { -53462, 10, -4 }, { 37006, 10, -4 }, { -33815, 10, -4 }, { -31572, 10, -4 }, { -44881, 10, -4 }, { -21808, 10, -4 }, { -30045, 10, -4 }, { -6953, 10, -4 }, { 20322, 10, -4 }, { 34996, 10, -4 }, { -881, 10, -4 }, { 342, 10, -4 }, { 12846, 10, -4 }, { 14069, 10, -4 }, { -44028, 10, -4 }, { -33335, 10, -4 }, { -3441, 10, -3 }, { -24903, 10, -4 }, { -23815, 10, -4 }, { -25272, 10, -4 }, { -6611, 10, -4 }, { -4444, 10, -4 }, { 17584, 10, -4 }, { 19773, 10, -4 }, { -31942, 10, -4 }, { -53624, 10, -4 }, { -36938, 10, -4 }, { -36873, 10, -4 }, { -2487, 10, -3 }, { -42288, 10, -4 }, { 36735, 10, -4 }, { 62087, 10, -4 } }, y { { 8783, 10, -4 }, { -14867, 10, -4 }, { -1807, 10, -4 }, { 21882, 10, -4 }, { 9356, 10, -4 }, { -8188, 10, -4 }, { 7923, 10, -4 }, { 22528, 10, -4 }, { 8261, 10, -4 }, { -16272, 10, -4 }, { -14414, 10, -4 }, { -4081, 10, -4 }, { -1188, 10, -3 }, { -7218, 10, -4 }, { -4712, 10, -4 }, { -3803, 10, -4 }, { -17674, 10, -4 }, { -1456, 10, -4 }, { -15327, 10, -4 }, { -9424, 10, -4 }, { 20562, 10, -4 }, { 31829, 10, -4 }, { -14746, 10, -4 }, { -2451, 10, -3 }, { -1787, 10, -4 }, { 735, 10, -4 }, { -23975, 10, -4 }, { 4902, 10, -4 }, { -19846, 10, -4 }, { 7798, 10, -4 }, { -2047, 10, -3 }, { -17419, 10, -4 }, { 4112, 10, -3 }, { 33056, 10, -4 }, { 29678, 10, -4 }, { 30722, 10, -4 }, { 15942, 10, -4 } }, z { { 7031, 10, -4 }, { 2628, 10, -4 }, { -14746, 10, -4 }, { -634, 10, -4 }, { 4149, 10, -4 }, { -3469, 10, -4 }, { 21538, 10, -4 }, { 12548, 10, -4 }, { -5716, 10, -4 }, { 16247, 10, -4 }, { -6199, 10, -4 }, { 1568, 10, -4 }, { -534, 10, -3 }, { -3751, 10, -4 }, { -29, 10, -2 }, { -14822, 10, -4 }, { 4921, 10, -4 }, { -14022, 10, -4 }, { 572, 10, -3 }, { 4306, 10, -4 }, { 434, 10, -4 }, { -9489, 10, -4 }, { -16736, 10, -4 }, { -2358, 10, -4 }, { 11183, 10, -4 }, { -22856, 10, -4 }, { 12363, 10, -4 }, { -21452, 10, -4 }, { 13791, 10, -4 }, { -15862, 10, -4 }, { 19224, 10, -4 }, { 2246, 10, -3 }, { -4276, 10, -4 }, { -14692, 10, -4 }, { -16764, 10, -4 }, { 3306, 10, -4 }, { 8952, 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 "00AFD33300000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 113123, 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 { 45709, 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 { "10498660 4 18269552754335656329", "10646746 165 18341052925963477468", "10670039 82 18335434460591028388", "11552529 35 16371877164391688489", "11595378 159 18187352238287105945", "11796584 16 11602814692348218545", "12107183 9 17611739011917340066", "12403259 415 18201727227660106308", "12507560 40 18411980234927951758", "12596602 18 17313663875123026008", "12616971 3 13758077355197727446", "12633257 1 15791740680334414441", "12644460 14 15864361285135587214", "12670546 56 18409164389917927663", "12892183 10 18333450936781514678", "12916748 109 18411142454296454230", "12969540 114 16558457665191736800", "13544653 18 13551189974423747382", "13583140 156 18271518702453165855", "13675066 3 18408044004696417294", "13965767 371 17609785193183022173", "14178342 30 17822298933680236779", "14251764 38 18343022185491132264", "15209294 21 18334289847210612822", "15239154 128 18413669106320892350", "15880784 105 15430036603592468481", "17349148 13 17168151173598588115", "17844677 252 18343308032886500734", "18186145 218 17918278662238342358", "193927 3 12973875950100627952", "19433438 28 18412829079279145858", "200 152 18040718095733791223", "20645477 56 17988643033780616022", "20645477 70 16415212152417651582", "21033648 29 18201428177656316560", "21065199 12 18408324358633792503", "21315764 268 18412538816794183212", "21652331 79 18341331179788640493", "23402539 116 18412542133300363487", "23402655 69 12535356679090416574", "23557571 272 18340497681598123173", "23559900 14 17912645705044810390", "2838139 119 17489293231758310448", "3117164 225 17609195884740843082", "341906 21 18335137561848563524", "392239 28 18189624998015956203", "5104073 3 18262237711896984874", "5281201 14 17704082758923014230", "90127 26 18412553084844326110" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 40274, 10, -2 }, { 1139, 10, -2 }, { 256, 10, -2 }, { 138, 10, -2 }, { 223, 10, -2 }, { 199, 10, -2 }, { 21, 10, -2 }, { 282, 10, -2 }, { 266, 10, -2 }, { -254, 10, -2 }, { 17, 10, -2 }, { 35, 10, -2 }, { 1, 10, -1 }, { 97, 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 { 820346, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2366, 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, 121, 91, 32, 120, 93, 65, 23, 117, 106, 64, 16, 126, 14, 44, 34, 105, 125, 66, 129, 24, 39, 35, 128, 28, 74, 101, 78, 127, 15, 9, 89, 62, 118, 76, 10, 114, 104, 85, 110, 13, 100, 63, 6, 7, 119, 95, 46, 31, 19, 90, 73, 116, 56, 42, 107, 109, 2, 124, 123, 12, 50, 20, 96, 88, 21, 68, 99, 54, 30, 43, 113, 102, 11, 67, 36, 33, 115, 83, 22, 5, 55, 47, 25, 41, 69, 97, 98, 82, 77, 52, 40, 57, 45, 92, 27, 4, 18, 111, 81, 29, 94, 108, 51, 87, 61, 3, 58, 103, 72, 80, 75, 60, 17, 71, 53, 26, 38, 86, 48, 84, 79, 49, 70, 122, 112, 59, 37 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "31", "1 1.24", "10 -0.8", "11 0.14", "12 0.36", "13 -0.14", "14 -0.14", "15 0.82", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.34", "20 0.57", "21 0.57", "22 0.06", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.34", "30 0.37", "31 0.37", "32 0.37", "36 0.5", "37 0.5", "4 -0.77", "5 -0.77", "6 -0.57", "7 -0.7", "8 -0.57", "9 -0.73" } }, { 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 { 7, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.02.08" }, value slist { "9", "1 10 donor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 8 acceptor", "1 9 donor", "4 1 4 5 7 anion", "6 13 14 16 17 18 19 rings" } } }, count { heavy-atom 22, 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 4 } }