PC-Compounds ::= { { id { id cid 44565093 }, 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, 50, 51, 52, 53, 54, 55, 56, 57 }, element { f, 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, 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, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 16, 16, 17, 18, 18, 19, 19, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29, 30 }, aid2 { 31, 18, 49, 9, 10, 12, 15, 20, 48, 29, 30, 7, 8, 11, 32, 9, 33, 34, 10, 35, 36, 37, 38, 39, 40, 13, 14, 18, 41, 42, 15, 43, 17, 44, 16, 17, 19, 45, 46, 47, 20, 21, 22, 23, 24, 25, 26, 29, 50, 30, 51, 27, 52, 28, 53, 31, 54, 31, 55, 56, 57 }, order { single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single, single, double, single, single, double, single, double, single, single, single, double, single, single, single, double, single, double, 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, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57 }, conformers { { x { { 65378, 10, -4 }, { -97397, 10, -4 }, { -63693, 10, -4 }, { 7658, 10, -4 }, { 5223, 10, -3 }, { -37968, 10, -4 }, { -43963, 10, -4 }, { -43366, 10, -4 }, { -59244, 10, -4 }, { -58668, 10, -4 }, { -22809, 10, -4 }, { -78292, 10, -4 }, { -15723, 10, -4 }, { -16163, 10, -4 }, { -1752, 10, -4 }, { 5175, 10, -4 }, { -2182, 10, -4 }, { -83216, 10, -4 }, { 19053, 10, -4 }, { 20262, 10, -4 }, { 30321, 10, -4 }, { 3196, 10, -3 }, { 3232, 10, -3 }, { 39263, 10, -4 }, { 41405, 10, -4 }, { 33804, 10, -4 }, { 52692, 10, -4 }, { 45092, 10, -4 }, { 43327, 10, -4 }, { 49961, 10, -4 }, { 54536, 10, -4 }, { -41589, 10, -4 }, { -40158, 10, -4 }, { -40966, 10, -4 }, { -39943, 10, -4 }, { -39514, 10, -4 }, { -6278, 10, -3 }, { -63243, 10, -4 }, { -62698, 10, -4 }, { -61902, 10, -4 }, { -81763, 10, -4 }, { -83103, 10, -4 }, { -20712, 10, -4 }, { -21736, 10, -4 }, { 2821, 10, -4 }, { -80589, 10, -4 }, { -79179, 10, -4 }, { 55, 10, -2 }, { -100273, 10, -4 }, { 25609, 10, -4 }, { 3804, 10, -3 }, { 40119, 10, -4 }, { 26574, 10, -4 }, { 60041, 10, -4 }, { 46538, 10, -4 }, { 4534, 10, -3 }, { 57206, 10, -4 } }, y { { -38966, 10, -4 }, { -17579, 10, -4 }, { -4379, 10, -4 }, { -11538, 10, -4 }, { 33587, 10, -4 }, { 9583, 10, -4 }, { 1964, 10, -4 }, { 3761, 10, -4 }, { 1542, 10, -4 }, { 3278, 10, -4 }, { 9842, 10, -4 }, { -5224, 10, -4 }, { -2188, 10, -4 }, { 22046, 10, -4 }, { -1502, 10, -4 }, { 10581, 10, -4 }, { 22579, 10, -4 }, { -17044, 10, -4 }, { 7441, 10, -4 }, { -6232, 10, -4 }, { 16321, 10, -4 }, { -1473, 10, -3 }, { 26096, 10, -4 }, { 15168, 10, -4 }, { -13216, 10, -4 }, { -24433, 10, -4 }, { -21403, 10, -4 }, { -3262, 10, -3 }, { 34404, 10, -4 }, { 23965, 10, -4 }, { -31105, 10, -4 }, { 19946, 10, -4 }, { -8323, 10, -4 }, { 6763, 10, -4 }, { 9834, 10, -4 }, { -6379, 10, -4 }, { -4336, 10, -4 }, { 117, 10, -2 }, { 13491, 10, -4 }, { -1458, 10, -4 }, { -6832, 10, -4 }, { 4095, 10, -4 }, { -11788, 10, -4 }, { 31368, 10, -4 }, { 32186, 10, -4 }, { -1617, 10, -3 }, { -26463, 10, -4 }, { -21385, 10, -4 }, { -25264, 10, -4 }, { 27301, 10, -4 }, { 7767, 10, -4 }, { -5768, 10, -4 }, { -25735, 10, -4 }, { -20237, 10, -4 }, { -40168, 10, -4 }, { 42181, 10, -4 }, { 23499, 10, -4 } }, z { { 1749, 10, -4 }, { -4525, 10, -4 }, { 2444, 10, -4 }, { 1223, 10, -4 }, { -3139, 10, -4 }, { 829, 10, -4 }, { -11093, 10, -4 }, { 13985, 10, -4 }, { -10247, 10, -4 }, { 13934, 10, -4 }, { 452, 10, -4 }, { 2853, 10, -4 }, { 1133, 10, -4 }, { -578, 10, -4 }, { 74, 10, -3 }, { -289, 10, -4 }, { -961, 10, -4 }, { -5344, 10, -4 }, { -408, 10, -4 }, { 537, 10, -4 }, { -1336, 10, -4 }, { 858, 10, -4 }, { 8349, 10, -4 }, { -11921, 10, -4 }, { 11012, 10, -4 }, { -899, 10, -3 }, { 11316, 10, -4 }, { -8689, 10, -4 }, { 7002, 10, -4 }, { -12361, 10, -4 }, { 1464, 10, -4 }, { 173, 10, -4 }, { -11497, 10, -4 }, { -20494, 10, -4 }, { 22459, 10, -4 }, { 15665, 10, -4 }, { -18781, 10, -4 }, { -11442, 10, -4 }, { 13888, 10, -4 }, { 23285, 10, -4 }, { 13153, 10, -4 }, { -401, 10, -4 }, { 1937, 10, -4 }, { -1111, 10, -4 }, { -1791, 10, -4 }, { -1592, 10, -3 }, { -1474, 10, -4 }, { 1994, 10, -4 }, { -9744, 10, -4 }, { 16793, 10, -4 }, { -19764, 10, -4 }, { 18829, 10, -4 }, { -17009, 10, -4 }, { 19226, 10, -4 }, { -16362, 10, -4 }, { 14295, 10, -4 }, { -20424, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.01.21" }, value sval "02A8026500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 71946, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 55914, 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 { "10050765 1 18337671914929620717", "10165383 225 18265335183015501300", "10411042 1 18266740174170313586", "11408170 132 18040995112634572237", "11475781 23 16733527370239529413", "11621639 336 17552348195939054942", "11963148 33 18191302878129559675", "12107183 9 17911813370737728465", "12166972 35 18201155439207315762", "12236239 1 18131637799114164809", "12616971 3 18201714033847581813", "12730499 353 18339088189127290416", "13383668 362 18269821147337940762", "13533116 47 18410576184190817032", "1361 4 18337952415571020087", "13692114 37 18340199821448240154", "13782708 43 18040718022312853379", "13947934 56 18411415082780173905", "13955234 65 18412261749139688488", "14955137 171 18197778791959379608", "15082195 135 17750248030732085772", "15328684 2 17489041387728891859", "15347591 1 18411699851422125365", "1577012 14 18130516288621707393", "15927050 60 18197219355558634854", "16991971 28 18270412568946195166", "19303781 99 18267848502691508270", "19377110 9 17917711301121386841", "19841028 212 18409166632756169299", "20028762 73 18342458093509101999", "20771845 171 17968382346364817500", "21049683 271 18334867078795703764", "21267235 1 18338517443787030415", "21344244 78 18201710714149391240", "21792934 111 18342447103067210345", "22149856 69 18272938202767569249", "22311459 1 18265334082628284004", "23081809 10 18273220790177966337", "23522609 53 18056509255735649673", "23523787 8 15213883506211310402", "23559900 14 18265886969678195328", "249057 25 17917157104706700705", "255183 451 18338524032519719822", "34797466 226 17022906782902142405", "350125 39 18336267830312483756", "4073 2 18115875272873604267", "44880568 143 17385998465346748637", "45377200 153 16271087193713216959", "5104073 3 18337400357280005409", "513532 50 13912614866191976414", "54039377 194 18340770342727715806", "5718773 13 18410572865009564435", "5912855 24 18199179783952741903", "6004065 56 18336825287271843602", "70251023 43 18336545997926304986", "9831232 110 18199191694092031279", "9962374 69 18411129238819578758" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 60988, 10, -2 }, { 2131, 10, -2 }, { 409, 10, -2 }, { 111, 10, -2 }, { 4795, 10, -2 }, { 73, 10, -2 }, { 5, 10, -2 }, { 1333, 10, -2 }, { -96, 10, -2 }, { -1088, 10, -2 }, { -19, 10, -2 }, { 0, 10, 0 }, { -4, 10, -2 }, { -102, 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 { 1346989, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3295, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.01.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 10, 13, 4, 15, 20, 12, 19, 14, 25, 11, 24, 8, 21, 18, 7, 17, 5, 9, 30, 23, 28, 6, 26, 27, 2, 16, 3, 22, 29 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "41", "1 -0.19", "10 0.27", "11 -0.14", "12 0.27", "13 -0.15", "14 -0.15", "15 -0.15", "17 -0.15", "18 0.28", "19 -0.05", "2 -0.68", "20 -0.2", "21 0.05", "22 0.05", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "29 0.16", "3 -0.81", "30 0.16", "31 0.19", "4 0.03", "43 0.15", "44 0.15", "45 0.15", "48 0.27", "49 0.4", "5 -0.62", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "55 0.15", "56 0.15", "57 0.15", "6 0.14", "9 0.27" } }, { 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 { 62, 10, -1 } }, { 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 { "11", "1 2 acceptor", "1 2 donor", "1 3 cation", "1 4 cation", "1 4 donor", "1 5 acceptor", "5 4 15 16 19 20 rings", "6 11 13 14 15 16 17 rings", "6 22 25 26 27 28 31 rings", "6 3 6 7 8 9 10 rings", "6 5 21 23 24 29 30 rings" } } }, count { heavy-atom 31, 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 2 } } }