PC-Compounds ::= { { id { id cid 70680649 }, 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 }, element { s, s, s, o, o, o, 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, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 3, 3, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 17, 18, 19, 20, 21, 21, 21, 21, 22, 22, 22, 23, 23, 23, 25, 27, 27, 27 }, aid2 { 4, 5, 7, 14, 12, 13, 25, 26, 24, 10, 11, 20, 26, 24, 26, 50, 12, 28, 29, 13, 30, 31, 32, 33, 34, 35, 15, 16, 18, 36, 19, 37, 18, 19, 20, 38, 39, 25, 22, 23, 40, 41, 24, 42, 43, 27, 44, 45, 46, 47, 48, 49 }, order { double, double, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, double, single, single, single, single, single, single, single, 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, 46, 47, 48, 49, 50 }, conformers { { x { { -42903, 10, -4 }, { -62572, 10, -4 }, { 27257, 10, -4 }, { -49106, 10, -4 }, { -40884, 10, -4 }, { 45313, 10, -4 }, { -51608, 10, -4 }, { 21322, 10, -4 }, { 44984, 10, -4 }, { -55964, 10, -4 }, { -4558, 10, -3 }, { -67518, 10, -4 }, { -56062, 10, -4 }, { -2755, 10, -3 }, { -17457, 10, -4 }, { -25377, 10, -4 }, { -3018, 10, -4 }, { -5191, 10, -4 }, { -13111, 10, -4 }, { 9594, 10, -4 }, { 73161, 10, -4 }, { 6589, 10, -3 }, { 88197, 10, -4 }, { 50892, 10, -4 }, { 10807, 10, -4 }, { 31279, 10, -4 }, { 95205, 10, -4 }, { -59523, 10, -4 }, { -47567, 10, -4 }, { -37199, 10, -4 }, { -41791, 10, -4 }, { -76006, 10, -4 }, { -7094, 10, -3 }, { -51662, 10, -4 }, { -64421, 10, -4 }, { -18919, 10, -4 }, { -33092, 10, -4 }, { 2503, 10, -4 }, { -11742, 10, -4 }, { 68825, 10, -4 }, { 71491, 10, -4 }, { 67386, 10, -4 }, { 7013, 10, -3 }, { 89918, 10, -4 }, { 92594, 10, -4 }, { 3247, 10, -4 }, { 93925, 10, -4 }, { 91235, 10, -4 }, { 10593, 10, -3 }, { 50917, 10, -4 } }, y { { -11408, 10, -4 }, { 2229, 10, -4 }, { 31819, 10, -4 }, { -4358, 10, -4 }, { -25808, 10, -4 }, { -11109, 10, -4 }, { -7842, 10, -4 }, { 7183, 10, -4 }, { 12028, 10, -4 }, { 6381, 10, -4 }, { -13247, 10, -4 }, { 7496, 10, -4 }, { -14163, 10, -4 }, { -3842, 10, -4 }, { -11103, 10, -4 }, { 9465, 10, -4 }, { 825, 10, -3 }, { -5057, 10, -4 }, { 1551, 10, -3 }, { 14469, 10, -4 }, { -13036, 10, -4 }, { 344, 10, -4 }, { -11769, 10, -4 }, { -505, 10, -4 }, { 27975, 10, -4 }, { 15297, 10, -4 }, { -25198, 10, -4 }, { 10159, 10, -4 }, { 12672, 10, -4 }, { -6994, 10, -4 }, { -23369, 10, -4 }, { 137, 10, -3 }, { 17876, 10, -4 }, { -18582, 10, -4 }, { -20533, 10, -4 }, { -21471, 10, -4 }, { 15311, 10, -4 }, { -10905, 10, -4 }, { 25841, 10, -4 }, { -20233, 10, -4 }, { -17125, 10, -4 }, { 4373, 10, -4 }, { 753, 10, -3 }, { -7793, 10, -4 }, { -467, 10, -3 }, { 35693, 10, -4 }, { -29295, 10, -4 }, { -32435, 10, -4 }, { -24079, 10, -4 }, { 19983, 10, -4 } }, z { { -13766, 10, -4 }, { 28485, 10, -4 }, { 3483, 10, -4 }, { -24894, 10, -4 }, { -14553, 10, -4 }, { -147, 10, -3 }, { 593, 10, -4 }, { -1623, 10, -4 }, { 251, 10, -3 }, { 1979, 10, -4 }, { 13148, 10, -4 }, { 11822, 10, -4 }, { 24143, 10, -4 }, { -10318, 10, -4 }, { -3994, 10, -4 }, { -13895, 10, -4 }, { -4823, 10, -4 }, { -1248, 10, -4 }, { -11147, 10, -4 }, { -1993, 10, -4 }, { 2405, 10, -4 }, { 3703, 10, -4 }, { 4979, 10, -4 }, { 1152, 10, -4 }, { 524, 10, -4 }, { 1174, 10, -4 }, { 3627, 10, -4 }, { -766, 10, -3 }, { 5146, 10, -4 }, { 16426, 10, -4 }, { 11366, 10, -4 }, { 8598, 10, -4 }, { 12399, 10, -4 }, { 33137, 10, -4 }, { 21056, 10, -4 }, { -11, 10, -2 }, { -18826, 10, -4 }, { 3735, 10, -4 }, { -14237, 10, -4 }, { 9462, 10, -4 }, { -764, 10, -3 }, { 13795, 10, -4 }, { -3419, 10, -4 }, { 15047, 10, -4 }, { -2121, 10, -4 }, { 941, 10, -4 }, { -6442, 10, -4 }, { 10817, 10, -4 }, { 5503, 10, -4 }, { 474, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "0436804900000001" }, { 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 { 378304, 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 { 40614, 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 { "10280341 67 15481847666901423891", "10291535 26 14189309162219329147", "10429389 143 12823297862288126859", "10533779 1 16485307028433169449", "10669705 176 8502368954343250856", "11315621 246 14562534024480220883", "11374522 81 18113337493269195283", "11973863 73 18188769419266616696", "12107183 9 18202006529705274409", "12422481 6 18272377464421884581", "12760667 363 18410851066819775228", "13073987 5 17914332626670038193", "13530399 1 11958855293758614474", "13673619 4 18186237325555803812", "13685833 64 18408600362713399720", "13782708 43 17895467116008347656", "14420673 8 18333452057873331227", "14428016 545 18342461400517408017", "14767858 380 11458424656366814625", "15021287 119 18413110588942954393", "15064986 266 17968102989170960796", "15183329 4 18343020029522447164", "15350500 55 12535347879430037986", "15352257 5 17095243630917237187", "15510800 12 18261963951657886090", "17093844 174 15410891864475599327", "1818759 1 18335144151547207402", "18608769 82 17603590750603767826", "18927931 339 16153703272091265147", "19246450 95 18057896762036688137", "20982279 24 18116447947177134378", "21130935 74 18129372864863103450", "21150785 3 12685094787100283832", "21267235 1 18335701620826537716", "21365058 113 17168146771225702692", "21403212 168 18131073702114091125", "21585481 151 17632298982732219910", "21792961 116 18041836217348891382", "21859007 373 14260532183338777360", "22288116 15 14129065815572188288", "2303208 19 17458340887839281257", "23081809 10 17988360497947061284", "23522609 53 18126027058874345004", "23559900 14 18264756843713781884", "23569943 247 18410566271670600746", "249057 25 17489026088997808301", "25269216 80 14490194920979145851", "3004659 81 18113889456632853116", "3383291 50 18334008407069135314", "3504750 166 17988353866960408383", "4107672 100 16153419524180205911", "444769 64 18411417306586510223", "445580 167 11386368145219756178", "5104073 3 17845091951194099857", "5283384 27 11527947838012353546", "5381727 24 17989209249174999075", "54039377 194 18260553299661025190", "5470011 282 17530688693898886886", "6058803 2 17628067120340972156", "6327066 14 9295281751881440440", "636775 8 17385733482754440002", "8863177 126 17896323682478709946", "9980921 7 11095583590956967794", "999808 66 18186240628052981010" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 53464, 10, -2 }, { 2414, 10, -2 }, { 266, 10, -2 }, { 184, 10, -2 }, { 4505, 10, -2 }, { 101, 10, -2 }, { 49, 10, -2 }, { -1768, 10, -2 }, { 996, 10, -2 }, { 308, 10, -2 }, { 1, 10, -1 }, { -561, 10, -2 }, { -58, 10, -2 }, { -28, 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 { 1075941, 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 { 3149, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 55, 89, 70, 64, 44, 52, 74, 66, 10, 63, 62, 80, 9, 60, 51, 14, 67, 86, 83, 35, 81, 85, 11, 61, 49, 72, 39, 82, 65, 76, 32, 36, 59, 19, 50, 33, 87, 88, 54, 31, 73, 71, 37, 23, 2, 53, 24, 13, 68, 77, 45, 79, 43, 56, 29, 30, 41, 48, 58, 27, 4, 75, 84, 17, 78, 25, 40, 15, 20, 47, 21, 57, 69, 16, 8, 7, 42, 3, 28, 5, 22, 12, 38, 34, 18, 46, 26, 6 } } } } }, 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 { "30", "1 1.45", "10 0.36", "11 0.36", "12 0.23", "13 0.23", "14 -0.01", "15 -0.15", "16 -0.15", "17 0.05", "18 -0.15", "19 -0.15", "2 -0.46", "20 0.17", "22 0.06", "24 0.57", "25 -0.11", "26 0.44", "3 -0.08", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.65", "46 0.15", "5 -0.65", "50 0.37", "6 -0.57", "7 -0.85", "8 -0.57", "9 -0.49" } }, { 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 { 92, 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 27 hydrophobe", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 9 donor", "5 3 8 20 25 26 rings", "6 14 15 16 17 18 19 rings", "6 2 7 10 11 12 13 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 5 } } }