PC-Compound ::= { id { id cid 4969559 }, 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, 46, 47, 48, 49 }, element { s, o, o, n, n, n, c, c, c, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 4, 5, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 18, 19, 19, 20, 21, 21, 21, 22, 22, 22, 23, 23, 24, 24, 26, 26, 27 }, aid2 { 12, 19, 25, 49, 25, 9, 13, 21, 12, 20, 28, 8, 11, 12, 14, 29, 30, 15, 16, 11, 17, 18, 31, 22, 32, 33, 25, 34, 35, 17, 36, 18, 37, 38, 39, 20, 23, 24, 40, 41, 42, 28, 43, 44, 26, 45, 27, 46, 27, 47, 48 }, order { single, single, single, single, double, single, single, single, double, single, triple, single, double, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, double, single, single } }, stereo { planar { left 7, ltop 8, lbottom 12, right 11, rtop 10, rbottom 31, parity any, 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, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49 }, conformers { { x { { 36007, 10, -4 }, { 10364, 10, -4 }, { -2325, 10, -4 }, { -50805, 10, -4 }, { 34164, 10, -4 }, { -77272, 10, -4 }, { 13439, 10, -4 }, { 738, 10, -3 }, { -36835, 10, -4 }, { -9353, 10, -4 }, { 5211, 10, -4 }, { 27572, 10, -4 }, { -59773, 10, -4 }, { 12421, 10, -4 }, { -31567, 10, -4 }, { -28283, 10, -4 }, { -17749, 10, -4 }, { -14465, 10, -4 }, { 50426, 10, -4 }, { 47452, 10, -4 }, { -56387, 10, -4 }, { -61164, 10, -4 }, { 63431, 10, -4 }, { 57884, 10, -4 }, { 5969, 10, -4 }, { 7357, 10, -3 }, { 70855, 10, -4 }, { -70169, 10, -4 }, { 9483, 10, -4 }, { -3565, 10, -4 }, { 9261, 10, -4 }, { -56806, 10, -4 }, { -69728, 10, -4 }, { 2325, 10, -3 }, { 10013, 10, -4 }, { -37646, 10, -4 }, { -31886, 10, -4 }, { -13758, 10, -4 }, { -7901, 10, -4 }, { -5365, 10, -3 }, { -53108, 10, -4 }, { -67337, 10, -4 }, { -65095, 10, -4 }, { -51477, 10, -4 }, { 65625, 10, -4 }, { 55874, 10, -4 }, { 83707, 10, -4 }, { 78868, 10, -4 }, { 61, 10, -2 } }, y { { 5565, 10, -4 }, { 47765, 10, -4 }, { 39181, 10, -4 }, { -727, 10, -3 }, { -11298, 10, -4 }, { -5957, 10, -4 }, { -378, 10, -4 }, { 13241, 10, -4 }, { -7995, 10, -4 }, { -9432, 10, -4 }, { -10192, 10, -4 }, { -2965, 10, -4 }, { -10986, 10, -4 }, { 24373, 10, -4 }, { -1218, 10, -3 }, { -453, 10, -3 }, { -12904, 10, -4 }, { -5253, 10, -4 }, { -2533, 10, -4 }, { -11192, 10, -4 }, { -2934, 10, -4 }, { 371, 10, -4 }, { -131, 10, -3 }, { -18888, 10, -4 }, { 37638, 10, -4 }, { -904, 10, -3 }, { -17721, 10, -4 }, { -3177, 10, -4 }, { 15789, 10, -4 }, { 1315, 10, -3 }, { -2001, 10, -3 }, { -20413, 10, -4 }, { -13222, 10, -4 }, { 25675, 10, -4 }, { 21958, 10, -4 }, { -15067, 10, -4 }, { -1228, 10, -4 }, { -16192, 10, -4 }, { -2525, 10, -4 }, { -9797, 10, -4 }, { 7215, 10, -4 }, { -2633, 10, -4 }, { 9267, 10, -4 }, { 3342, 10, -4 }, { 5447, 10, -4 }, { -25702, 10, -4 }, { -8245, 10, -4 }, { -23654, 10, -4 }, { 56298, 10, -4 } }, z { { 13718, 10, -4 }, { -10033, 10, -4 }, { 6707, 10, -4 }, { -10974, 10, -4 }, { -5711, 10, -4 }, { 29688, 10, -4 }, { 515, 10, -4 }, { 3754, 10, -4 }, { -9204, 10, -4 }, { -5709, 10, -4 }, { -3857, 10, -4 }, { 1712, 10, -4 }, { -209, 10, -4 }, { -543, 10, -3 }, { 3014, 10, -4 }, { -19665, 10, -4 }, { 4771, 10, -4 }, { -17907, 10, -4 }, { 8837, 10, -4 }, { -173, 10, -3 }, { -23629, 10, -4 }, { 9874, 10, -4 }, { 13988, 10, -4 }, { -7322, 10, -4 }, { -2171, 10, -4 }, { 8274, 10, -4 }, { -2243, 10, -4 }, { 20943, 10, -4 }, { 14227, 10, -4 }, { 3292, 10, -4 }, { -6288, 10, -4 }, { 4564, 10, -4 }, { -4296, 10, -4 }, { -4547, 10, -4 }, { -15848, 10, -4 }, { 11515, 10, -4 }, { -29357, 10, -4 }, { 14332, 10, -4 }, { -26131, 10, -4 }, { -31718, 10, -4 }, { -26144, 10, -4 }, { -23309, 10, -4 }, { 4791, 10, -4 }, { 14021, 10, -4 }, { 22197, 10, -4 }, { -1554, 10, -3 }, { 12112, 10, -4 }, { -6561, 10, -4 }, { -7744, 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 "004BD45700000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 810733, 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 { 45804, 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 { "10190108 129 18270130019372812634", "102385 1 17759523665733067242", "11007060 377 11891341945598564711", "11331351 85 17988648462645879240", "11545043 162 17240757407280724469", "11646440 116 18407760330843864802", "12166972 35 18059005198426727881", "12236239 1 16917061178972586966", "12516196 113 18410284826990275910", "12788726 201 18116417168928742170", "13590594 115 18410011022783464393", "13673619 4 17675925417429538255", "13914758 101 16559032687982268299", "14251764 18 17346874568195471910", "14849402 71 18191595344238661101", "15021287 119 18342453773098134223", "15081414 286 18339068419430094588", "15131766 46 14690284142134831346", "15198563 99 18264763273554462660", "15775530 1 17465669287837117594", "15840311 113 17059792013964555763", "15849732 13 17917422146753609655", "17980427 23 17418373623322161373", "1813 80 18201444683748248820", "18365409 1 18049431548478576197", "20567600 254 10159698006133683588", "21054139 6 7925624493294773465", "21641784 216 18336836312658510772", "21774942 28 14476697256176020003", "21792961 116 17967806099208464914", "21792965 96 17844549720933404792", "21927370 108 18335423422662207448", "23175994 123 18336256916335731204", "23559900 14 18267572684249353691", "23569943 247 18198334057352658727", "23845131 108 17407402429738642056", "24771293 8 18059002999693759040", "249057 25 17845373409861067501", "249057 3 18270945939253906559", "283562 15 18266451023897017570", "3178227 256 18187373137978055803", "3552219 110 18114473301265066548", "4073 2 17988070223258009958", "437815 12 18335973233766988021", "513202 73 18198340654912042238", "5265222 85 16732990859509202578", "58083652 198 18338503218491531101", "6086070 43 18117812548222183071" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 55339, 10, -2 }, { 1993, 10, -2 }, { 312, 10, -2 }, { 191, 10, -2 }, { 449, 10, -2 }, { 662, 10, -2 }, { -45, 10, -2 }, { -1223, 10, -2 }, { -947, 10, -2 }, { -219, 10, -2 }, { 89, 10, -2 }, { 438, 10, -2 }, { -2, 10, -1 }, { 25, 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 { 11699, 10, -1 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 31, 10, 1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 78, 14, 44, 73, 49, 87, 65, 45, 46, 67, 59, 76, 11, 9, 36, 50, 53, 39, 30, 66, 81, 29, 88, 4, 61, 89, 72, 79, 63, 69, 60, 57, 51, 80, 56, 38, 18, 24, 42, 2, 86, 83, 85, 19, 3, 64, 74, 31, 47, 17, 75, 12, 55, 27, 82, 22, 37, 70, 7, 28, 21, 58, 10, 40, 16, 52, 20, 35, 25, 54, 62, 32, 77, 33, 48, 43, 8, 34, 23, 84, 68, 5, 26, 41, 15, 6, 13, 71 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "38", "1 -0.08", "10 0.03", "11 -0.18", "12 0.33", "13 0.37", "14 0.06", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 0.04", "2 -0.65", "20 0.23", "21 0.37", "22 0.2", "23 -0.15", "24 -0.15", "25 0.66", "26 -0.15", "27 -0.15", "28 0.36", "3 -0.57", "31 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.84", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.5", "5 -0.57", "6 -0.56", "7 -0.09", "8 0.14", "9 0.1" } }, { 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 { 8, 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 2 acceptor", "1 3 acceptor", "1 4 cation", "1 5 acceptor", "1 6 acceptor", "3 2 3 25 anion", "5 1 5 12 19 20 rings", "6 19 20 23 24 26 27 rings", "6 9 10 15 16 17 18 rings" } } }, count { heavy-atom 28, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers 1 } }