PC-Compounds ::= { { id { id cid 57440259 }, 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, 58, 59 }, element { s, 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, 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, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 12, 13, 13, 14, 14, 15, 15, 16, 16, 16, 16, 17, 17, 17, 18, 18, 19, 19, 20, 21, 21, 22, 22, 22, 23, 23, 23, 25, 25, 26, 27, 27, 27, 28, 28, 28 }, aid2 { 11, 12, 24, 6, 8, 9, 7, 22, 23, 19, 24, 51, 7, 10, 29, 30, 31, 11, 13, 12, 15, 32, 33, 34, 18, 21, 14, 35, 20, 24, 25, 37, 17, 27, 28, 36, 19, 38, 39, 20, 40, 41, 42, 43, 26, 44, 45, 46, 47, 48, 49, 50, 26, 52, 53, 54, 55, 56, 57, 58, 59 }, order { single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 6, above 3, top 7, bottom 10, below 29, parity clockwise, 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, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59 }, conformers { { x { { -21889, 10, -4 }, { 2636, 10, -3 }, { -22502, 10, -4 }, { -16885, 10, -4 }, { 38277, 10, -4 }, { -23614, 10, -4 }, { -13434, 10, -4 }, { -9611, 10, -4 }, { -34282, 10, -4 }, { -21535, 10, -4 }, { -8022, 10, -4 }, { -35137, 10, -4 }, { 2171, 10, -4 }, { 1488, 10, -3 }, { -45499, 10, -4 }, { 63663, 10, -4 }, { 59808, 10, -4 }, { 4789, 10, -4 }, { 50761, 10, -4 }, { 1619, 10, -3 }, { -4682, 10, -3 }, { -27781, 10, -4 }, { -5192, 10, -4 }, { 26737, 10, -4 }, { -57067, 10, -4 }, { -5774, 10, -3 }, { 72238, 10, -4 }, { 71137, 10, -4 }, { -33636, 10, -4 }, { -3909, 10, -4 }, { -11984, 10, -4 }, { -23441, 10, -4 }, { -28209, 10, -4 }, { -11469, 10, -4 }, { 2273, 10, -4 }, { 54539, 10, -4 }, { -45851, 10, -4 }, { 68906, 10, -4 }, { 54762, 10, -4 }, { 6014, 10, -4 }, { 55618, 10, -4 }, { 48558, 10, -4 }, { 25834, 10, -4 }, { -47533, 10, -4 }, { -37039, 10, -4 }, { -30221, 10, -4 }, { -2519, 10, -3 }, { 2703, 10, -4 }, { -1042, 10, -4 }, { -7823, 10, -4 }, { 38033, 10, -4 }, { -65536, 10, -4 }, { -66713, 10, -4 }, { 81668, 10, -4 }, { 66938, 10, -4 }, { 74596, 10, -4 }, { 79821, 10, -4 }, { 64662, 10, -4 }, { 74729, 10, -4 } }, y { { 25932, 10, -4 }, { -12855, 10, -4 }, { -98, 10, -3 }, { -37145, 10, -4 }, { -3515, 10, -4 }, { -15225, 10, -4 }, { -2302, 10, -3 }, { 3975, 10, -4 }, { 6867, 10, -4 }, { -16857, 10, -4 }, { 16196, 10, -4 }, { 19375, 10, -4 }, { -2839, 10, -4 }, { 2106, 10, -4 }, { 275, 10, -3 }, { 1168, 10, -3 }, { -2413, 10, -4 }, { 21101, 10, -4 }, { -103, 10, -2 }, { 14072, 10, -4 }, { 27152, 10, -4 }, { -38998, 10, -4 }, { -44983, 10, -4 }, { -5254, 10, -4 }, { 1054, 10, -3 }, { 22738, 10, -4 }, { 19266, 10, -4 }, { 10633, 10, -4 }, { -18786, 10, -4 }, { -24128, 10, -4 }, { -18874, 10, -4 }, { -27265, 10, -4 }, { -10633, 10, -4 }, { -14485, 10, -4 }, { -10327, 10, -4 }, { 17553, 10, -4 }, { -6705, 10, -4 }, { -827, 10, -3 }, { -1418, 10, -4 }, { 30517, 10, -4 }, { -12209, 10, -4 }, { -20061, 10, -4 }, { 18475, 10, -4 }, { 36758, 10, -4 }, { -34132, 10, -4 }, { -49648, 10, -4 }, { -35283, 10, -4 }, { -44495, 10, -4 }, { -41615, 10, -4 }, { -5558, 10, -3 }, { 2329, 10, -4 }, { 7011, 10, -4 }, { 28815, 10, -4 }, { 14035, 10, -4 }, { 20284, 10, -4 }, { 2933, 10, -3 }, { 4004, 10, -4 }, { 6908, 10, -4 }, { 20483, 10, -4 } }, z { { -13819, 10, -4 }, { 13166, 10, -4 }, { 1733, 10, -4 }, { -4467, 10, -4 }, { -4396, 10, -4 }, { 5131, 10, -4 }, { -3285, 10, -4 }, { -1476, 10, -4 }, { 2557, 10, -4 }, { 2017, 10, -3 }, { -8306, 10, -4 }, { -3872, 10, -4 }, { 2288, 10, -4 }, { -77, 10, -3 }, { 10081, 10, -4 }, { 2769, 10, -4 }, { 7689, 10, -4 }, { -11401, 10, -4 }, { -1748, 10, -4 }, { -7651, 10, -4 }, { -2962, 10, -4 }, { -14062, 10, -4 }, { -8481, 10, -4 }, { 333, 10, -3 }, { 10992, 10, -4 }, { 4435, 10, -4 }, { 12908, 10, -4 }, { -10554, 10, -4 }, { 2586, 10, -4 }, { 1704, 10, -4 }, { -13354, 10, -4 }, { 23033, 10, -4 }, { 26184, 10, -4 }, { 23649, 10, -4 }, { 10072, 10, -4 }, { 1152, 10, -4 }, { 15385, 10, -4 }, { 9526, 10, -4 }, { 17389, 10, -4 }, { -16718, 10, -4 }, { -11361, 10, -4 }, { 2721, 10, -4 }, { -9988, 10, -4 }, { -8025, 10, -4 }, { -10874, 10, -4 }, { -14986, 10, -4 }, { -24046, 10, -4 }, { -893, 10, -4 }, { -18052, 10, -4 }, { -9436, 10, -4 }, { -12682, 10, -4 }, { 16806, 10, -4 }, { 5085, 10, -4 }, { 14822, 10, -4 }, { 22436, 10, -4 }, { 9292, 10, -4 }, { -9763, 10, -4 }, { -18545, 10, -4 }, { -13739, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "036C780300000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "2.1.0", software "Szybki TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 1136921, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 40626, 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 17967816046574405176", "10290309 65 18264765468092021028", "10940486 97 18337394966758133292", "11014199 57 17833270101189277462", "11524674 6 18130503037672004094", "11578080 2 18058443377717799416", "12035758 1 18261970569642982441", "12166972 35 11959719474049807410", "12539765 74 17845378752067713197", "12597179 24 18060423473552676814", "12616971 3 16588024632806921124", "12741549 16 13912326789391655447", "12838862 33 17967802822502079965", "12895836 83 18412823577415438731", "12895837 130 18262807384006934800", "13140716 1 18188500184582981569", "13383668 362 17971204857280499657", "14659021 117 18120644997106762162", "14790565 3 18196092136258204928", "14856354 85 17095532824166482288", "15274700 242 17458891696442338770", "15927050 60 18343301427296086255", "16110190 28 18186806880699362644", "17980427 23 17604153726838351694", "19141452 34 18411138047839077358", "19319366 153 17603586292511980730", "19377110 9 17022617564326243928", "20028762 73 18343301475368264983", "20511986 3 17822279168282847824", "21033648 29 18272357659816201153", "22224240 67 18342458098156847569", "23559900 14 17974309632649815719", "23622692 118 18124872610382461999", "25147074 1 18042692878145198844", "255183 313 18270694146685304139", "3383291 50 17822302313909164259", "34934 24 18186519878273471322", "350125 39 18187088338565230940", "4017518 198 18202007581772608278", "4403749 210 18409722959532331797", "44249763 50 18270954752547577840", "44280117 145 18125159584061757222", "5104073 3 17824253805378141144", "5265222 85 18410586093144358910", "5364581 5 18193550302083863464", "5385378 56 18126014754577960387", "552612 73 17986103231077884568", "57527585 103 13397789548137665621", "6669772 16 18129946646228836551", "7226269 152 18272371928040650857", "9953998 17 18409720790948205712" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 55926, 10, -2 }, { 1529, 10, -2 }, { 43, 10, -1 }, { 134, 10, -2 }, { 2704, 10, -2 }, { 529, 10, -2 }, { -18, 10, -2 }, { -1093, 10, -2 }, { -418, 10, -2 }, { -474, 10, -2 }, { 191, 10, -2 }, { -17, 10, -2 }, { 18, 10, -2 }, { -11, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 1160245, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 3213, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 2, 24, 26, 23, 18, 10, 16, 28, 19, 17, 25, 6, 20, 27, 14, 12, 15, 5, 22, 8, 1, 7, 3, 9, 21, 11, 13, 4 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "31", "1 -0.2", "11 0.1", "12 0.1", "13 -0.15", "14 0.09", "15 -0.15", "18 -0.15", "19 0.3", "2 -0.57", "20 -0.15", "21 -0.15", "22 0.27", "23 0.27", "24 0.54", "25 -0.15", "26 -0.15", "3 -0.57", "35 0.15", "37 0.15", "4 -0.81", "40 0.15", "43 0.15", "44 0.15", "5 -0.73", "51 0.37", "52 0.15", "53 0.15", "6 0.37", "7 0.27", "8 0.1", "9 0.1" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "2.3.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 84, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "8", "1 2 acceptor", "1 3 cation", "1 4 cation", "1 5 donor", "3 16 27 28 hydrophobe", "6 1 3 8 9 11 12 rings", "6 8 11 13 14 18 20 rings", "6 9 12 15 21 25 26 rings" } } }, count { heavy-atom 28, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }