PC-Compounds ::= { { id { id cid 69907678 }, 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, cl, o, o, o, n, n, n, n, 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, 4, 4, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 12, 12, 13, 14, 16, 17, 17, 17, 18, 18, 18, 19, 19, 20, 20, 21, 22, 22, 23, 25, 25, 25, 26, 27, 27, 27 }, aid2 { 20, 23, 12, 17, 13, 25, 24, 27, 15, 19, 34, 11, 21, 15, 21, 24, 26, 11, 14, 15, 16, 13, 16, 14, 28, 29, 18, 30, 31, 20, 32, 33, 22, 23, 35, 36, 37, 24, 38, 26, 39, 40, 41, 42, 43, 44, 45 }, order { single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, double, single, single, double, single, double, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, 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 { { -51902, 10, -4 }, { 33714, 10, -4 }, { -4616, 10, -3 }, { -30471, 10, -4 }, { 53263, 10, -4 }, { 1731, 10, -3 }, { -7182, 10, -4 }, { 14717, 10, -4 }, { 56741, 10, -4 }, { -4973, 10, -4 }, { -1278, 10, -3 }, { -32599, 10, -4 }, { -24764, 10, -4 }, { -10936, 10, -4 }, { 8786, 10, -4 }, { -26594, 10, -4 }, { -52245, 10, -4 }, { -64978, 10, -4 }, { 3052, 10, -3 }, { -62606, 10, -4 }, { 626, 10, -3 }, { 35276, 10, -4 }, { 38859, 10, -4 }, { 48344, 10, -4 }, { -341, 10, -2 }, { 51766, 10, -4 }, { 66735, 10, -4 }, { -5027, 10, -4 }, { -32825, 10, -4 }, { -45401, 10, -4 }, { -54832, 10, -4 }, { -71842, 10, -4 }, { -69964, 10, -4 }, { 14, 10, -1 }, { -58139, 10, -4 }, { -72101, 10, -4 }, { 10708, 10, -4 }, { 29069, 10, -4 }, { -38565, 10, -4 }, { -41465, 10, -4 }, { -25253, 10, -4 }, { 58775, 10, -4 }, { 69142, 10, -4 }, { 67992, 10, -4 }, { 73636, 10, -4 } }, y { { 12756, 10, -4 }, { 25762, 10, -4 }, { -2672, 10, -4 }, { 20229, 10, -4 }, { -884, 10, -3 }, { 3893, 10, -4 }, { -29414, 10, -4 }, { -19368, 10, -4 }, { 8416, 10, -4 }, { -5661, 10, -4 }, { -17313, 10, -4 }, { -347, 10, -3 }, { 7996, 10, -4 }, { 6939, 10, -4 }, { -7409, 10, -4 }, { -15964, 10, -4 }, { -9803, 10, -4 }, { -2509, 10, -4 }, { 5556, 10, -4 }, { 11858, 10, -4 }, { -29784, 10, -4 }, { -2672, 10, -4 }, { 15212, 10, -4 }, { -855, 10, -4 }, { 27444, 10, -4 }, { 1623, 10, -3 }, { -6557, 10, -4 }, { 16038, 10, -4 }, { -24873, 10, -4 }, { -10861, 10, -4 }, { -19855, 10, -4 }, { -226, 10, -3 }, { -8137, 10, -4 }, { 11676, 10, -4 }, { 17871, 10, -4 }, { 16528, 10, -4 }, { -39561, 10, -4 }, { -10234, 10, -4 }, { 36945, 10, -4 }, { 21833, 10, -4 }, { 29527, 10, -4 }, { 23559, 10, -4 }, { -1365, 10, -3 }, { 3562, 10, -4 }, { -8358, 10, -4 } }, z { { 29908, 10, -4 }, { -21105, 10, -4 }, { -3587, 10, -4 }, { -2196, 10, -4 }, { 21383, 10, -4 }, { -7443, 10, -4 }, { -9346, 10, -4 }, { -9825, 10, -4 }, { 6263, 10, -4 }, { -6889, 10, -4 }, { -7608, 10, -4 }, { -4648, 10, -4 }, { -3952, 10, -4 }, { -507, 10, -3 }, { -8078, 10, -4 }, { -6459, 10, -4 }, { 7162, 10, -4 }, { 11275, 10, -4 }, { -2993, 10, -4 }, { 15733, 10, -4 }, { -10361, 10, -4 }, { 7158, 10, -4 }, { -852, 10, -3 }, { 11392, 10, -4 }, { -13959, 10, -4 }, { -3585, 10, -4 }, { 25349, 10, -4 }, { -4408, 10, -4 }, { -7081, 10, -4 }, { 15665, 10, -4 }, { 3641, 10, -4 }, { 2722, 10, -4 }, { 19253, 10, -4 }, { -13081, 10, -4 }, { 7764, 10, -4 }, { 18525, 10, -4 }, { -11759, 10, -4 }, { 11854, 10, -4 }, { -10903, 10, -4 }, { -19797, 10, -4 }, { -2006, 10, -3 }, { -7469, 10, -4 }, { 33323, 10, -4 }, { 29345, 10, -4 }, { 17038, 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 "042AB4DE00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1079658, 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 { 40772, 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 { "10 15 18407478868583257329", "10692045 39 18059571326967931426", "11135609 201 17274812528976903099", "12107183 9 17971736793306224400", "12236239 1 18113608015314124454", "12390115 104 17916884464446036025", "12403259 118 18261385616070963276", "12403259 415 18341899528336598895", "12422481 6 18261965063579239925", "12596602 18 17313097566294260457", "12633257 1 18271809072228018797", "13140716 1 18123474040693269463", "13533116 47 17168145671660936472", "13540713 4 18120660128650553359", "13583140 156 17313368012021756575", "13726171 33 17909854341706965588", "13782708 43 14852151907038842904", "14068700 675 17770493455311519431", "14294032 229 18273494602531815349", "14341114 176 17822289106731396260", "14341114 328 18334861649070778947", "14739800 52 17131550527396054427", "14790565 3 18197517284091235501", "15238133 3 17988641934927994576", "17913733 40 18130225952499658883", "1813 80 17313376770335792438", "18222031 100 12324241671986295974", "19377110 9 18413672405209223131", "19784866 240 14851610968703239523", "21033648 29 16916781929495362344", "21150785 3 13110956523112195889", "21424621 283 17346883346718150802", "21756936 100 16988837272622163635", "21781055 127 17916886655153650736", "22149856 69 18127999502232067835", "22182313 1 18265340499930916839", "23559900 14 17988650679798050686", "23569914 2 15766933374661270729", "25122255 55 15068631487050974601", "2838139 119 15913028938066396898", "3459 39 17988631978513340025", "350125 39 18269571458675462431", "3680242 22 18408891741067277352", "392239 28 17967538990918244643", "4098825 35 14333407830896227644", "469060 322 18272386269115664217", "495365 180 17060622205415514326", "5104073 3 18264484164750641082", "5385378 56 18131352964877429798", "6058803 2 17903911498817943126", "6691757 9 18057580188708546570" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 52185, 10, -2 }, { 1608, 10, -2 }, { 276, 10, -2 }, { 214, 10, -2 }, { 37, 10, -2 }, { 16, 10, -2 }, { -172, 10, -2 }, { -456, 10, -2 }, { -131, 10, -1 }, { -7, 10, -2 }, { 169, 10, -2 }, { 5, 10, -1 }, { -37, 10, -2 }, { -243, 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 { 1099884, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2958, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 65, 18, 25, 10, 61, 56, 59, 57, 30, 53, 38, 50, 78, 49, 36, 28, 64, 46, 31, 62, 27, 71, 17, 48, 11, 80, 13, 4, 29, 76, 75, 72, 20, 5, 15, 33, 12, 79, 68, 63, 55, 70, 22, 37, 42, 39, 7, 60, 74, 69, 14, 44, 43, 8, 66, 26, 51, 73, 9, 3, 54, 16, 81, 24, 58, 77, 41, 67, 40, 47, 23, 32, 6, 34, 19, 2, 52, 35, 45, 21 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "31", "1 -0.29", "11 0.31", "12 0.08", "13 0.08", "14 -0.15", "15 0.41", "16 -0.15", "17 0.28", "19 0.1", "2 -0.18", "20 0.29", "21 0.47", "22 -0.15", "23 0.18", "24 0.39", "25 0.28", "26 0.16", "27 0.28", "28 0.15", "29 0.15", "3 -0.36", "34 0.4", "37 0.15", "38 0.15", "4 -0.36", "42 0.15", "5 -0.36", "6 -0.6", "7 -0.62", "8 -0.62", "9 -0.62" } }, { 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 { 8, 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 { "8", "1 3 acceptor", "1 4 acceptor", "1 6 donor", "3 6 8 15 cation", "3 7 8 21 cation", "6 10 11 12 13 14 16 rings", "6 7 8 10 11 15 21 rings", "6 9 19 22 23 24 26 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 4 } } }