PC-Compounds ::= { { id { id cid 1794427 }, 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 }, element { o, o, o, o, o, o, o, o, o, 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, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 7, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 13, 14, 14, 15, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 24, 24 }, aid2 { 11, 17, 10, 33, 14, 34, 15, 35, 16, 36, 16, 17, 23, 42, 25, 43, 12, 13, 16, 12, 14, 26, 27, 28, 15, 29, 30, 15, 31, 32, 18, 19, 37, 20, 38, 21, 22, 23, 39, 24, 40, 25, 25, 41 }, order { single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, double, single, double, single, single } }, stereo { tetrahedral { center 10, above 2, top 13, bottom 12, below 16, parity counterclockwise, type tetrahedral }, tetrahedral { center 11, above 1, top 14, bottom 12, below 26, parity counterclockwise, type tetrahedral }, tetrahedral { center 14, above 3, top 11, bottom 15, below 31, parity clockwise, type tetrahedral }, tetrahedral { center 15, above 4, top 14, bottom 13, below 32, parity counterclockwise, type tetrahedral }, planar { left 18, ltop 17, lbottom 37, right 19, rtop 38, rbottom 20, parity opposite, 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 }, conformers { { x { { -10078, 10, -4 }, { -43759, 10, -4 }, { -32792, 10, -4 }, { -52927, 10, -4 }, { -32656, 10, -4 }, { -41308, 10, -4 }, { -3354, 10, -4 }, { 66628, 10, -4 }, { 73949, 10, -4 }, { -38066, 10, -4 }, { -23597, 10, -4 }, { -2387, 10, -3 }, { -47104, 10, -4 }, { -32445, 10, -4 }, { -46808, 10, -4 }, { -37664, 10, -4 }, { -1108, 10, -4 }, { 12015, 10, -4 }, { 22573, 10, -4 }, { 36084, 10, -4 }, { 45023, 10, -4 }, { 39585, 10, -4 }, { 57814, 10, -4 }, { 52376, 10, -4 }, { 61489, 10, -4 }, { -2694, 10, -3 }, { -18614, 10, -4 }, { -18157, 10, -4 }, { -5743, 10, -3 }, { -44156, 10, -4 }, { -28159, 10, -4 }, { -52678, 10, -4 }, { -37567, 10, -4 }, { -23595, 10, -4 }, { -62037, 10, -4 }, { -32302, 10, -4 }, { 12417, 10, -4 }, { 21472, 10, -4 }, { 42241, 10, -4 }, { 32902, 10, -4 }, { 55199, 10, -4 }, { 75702, 10, -4 }, { 77786, 10, -4 } }, y { { 14574, 10, -4 }, { -10402, 10, -4 }, { 31535, 10, -4 }, { 15258, 10, -4 }, { -25621, 10, -4 }, { -34529, 10, -4 }, { 4509, 10, -4 }, { -17287, 10, -4 }, { -879, 10, -4 }, { -10453, 10, -4 }, { 10217, 10, -4 }, { -4889, 10, -4 }, { -2847, 10, -4 }, { 17612, 10, -4 }, { 12292, 10, -4 }, { -24871, 10, -4 }, { 873, 10, -3 }, { 8376, 10, -4 }, { 2951, 10, -4 }, { 1919, 10, -4 }, { -7279, 10, -4 }, { 10167, 10, -4 }, { -8255, 10, -4 }, { 9192, 10, -4 }, { -19, 10, -4 }, { 12592, 10, -4 }, { -692, 10, -3 }, { -10235, 10, -4 }, { -6412, 10, -4 }, { -4587, 10, -4 }, { 1669, 10, -3 }, { 17504, 10, -4 }, { -1485, 10, -3 }, { 34687, 10, -4 }, { 11873, 10, -4 }, { -34866, 10, -4 }, { 12402, 10, -4 }, { -1181, 10, -4 }, { -13748, 10, -4 }, { 17621, 10, -4 }, { 15666, 10, -4 }, { -1459, 10, -3 }, { -9577, 10, -4 } }, z { { 1394, 10, -4 }, { 12976, 10, -4 }, { -4273, 10, -4 }, { 5209, 10, -4 }, { -17381, 10, -4 }, { 1734, 10, -4 }, { 21073, 10, -4 }, { 8328, 10, -4 }, { -12882, 10, -4 }, { -43, 10, -4 }, { 2742, 10, -4 }, { 218, 10, -4 }, { -979, 10, -3 }, { -7353, 10, -4 }, { -7352, 10, -4 }, { -4808, 10, -4 }, { 9841, 10, -4 }, { 2996, 10, -4 }, { 9228, 10, -4 }, { 344, 10, -3 }, { 8677, 10, -4 }, { -7126, 10, -4 }, { 3199, 10, -4 }, { -12605, 10, -4 }, { -7442, 10, -4 }, { 12926, 10, -4 }, { -9215, 10, -4 }, { 7898, 10, -4 }, { -8683, 10, -4 }, { -20211, 10, -4 }, { -1741, 10, -3 }, { -15, 10, -1 }, { 19012, 10, -4 }, { -4053, 10, -4 }, { 4901, 10, -4 }, { -2064, 10, -3 }, { -7058, 10, -4 }, { 1923, 10, -3 }, { 16962, 10, -4 }, { -11317, 10, -4 }, { -20864, 10, -4 }, { 6175, 10, -4 }, { -10915, 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 "001B617B00000001" }, { 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 { 695883, 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 { 71134, 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 { "10595046 47 18260269676847310276", "10803635 8 18341327825324139431", "11135609 149 15793395364637434674", "11135609 99 18058163935447945374", "11315181 36 16630525141765043737", "11524674 6 17203326711055562239", "11796584 16 18272088275646882718", "12236239 1 17894632530595310452", "12616971 3 17894911815333697088", "12969540 114 15140673700589332536", "13167823 11 18260546714900926680", "13690498 29 18335980969346031135", "14251751 18 18343578573197988810", "14251752 14 18335981991574504242", "14251757 5 18336549437953132858", "14528608 73 17894633665078456892", "15183329 4 18187364311988625508", "15250474 111 18187912959501238714", "16990350 14 16687958921869602760", "16992828 155 17243011250766920165", "17780758 139 17346606300179847931", "17844677 252 18343864433183925704", "17870717 6 18343301466134465861", "18927931 339 18411983580986946359", "20281389 69 11818994089439417596", "21033648 144 15936980755268983166", "21307412 95 18197203958064547143", "21623969 137 16415483761859342068", "220451 1 18335707113699293376", "22393880 68 18410569604749091504", "23081809 10 17676206849915674136", "23198884 109 17240484693103692497", "23402539 116 17749108876856567884", "23559900 14 18270387390819283672", "25122255 55 17917721171452033822", "2838139 119 16515402984893114388", "3004659 81 18333729084023260218", "314173 85 16343704322435308352", "4015057 19 17313677052499837044", "44062 13 18342172288956501799", "484985 159 17917719028448294179", "497634 4 16660364801122216675", "531348 171 18262516992066090635", "559249 180 18412257312137531015", "59755656 520 16298673806429084089", "6437827 68 18341047437191127598", "7495541 125 18272930553357325456", "7970288 3 17833548273484051355" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 46166, 10, -2 }, { 1758, 10, -2 }, { 256, 10, -2 }, { 131, 10, -2 }, { 2355, 10, -2 }, { 117, 10, -2 }, { -7, 10, -2 }, { 425, 10, -2 }, { 419, 10, -2 }, { -48, 10, -1 }, { 47, 10, -2 }, { 3, 10, -1 }, { 12, 10, -2 }, { -1, 10, 0 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 981935, 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 { 2541, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 21, 63, 106, 119, 102, 96, 146, 130, 69, 112, 100, 35, 135, 66, 121, 93, 24, 17, 54, 110, 95, 92, 82, 84, 72, 10, 80, 125, 76, 86, 137, 67, 124, 39, 75, 26, 132, 142, 158, 128, 74, 107, 23, 94, 50, 18, 79, 65, 141, 133, 16, 44, 115, 83, 68, 56, 87, 134, 62, 123, 30, 111, 156, 53, 81, 99, 37, 25, 113, 77, 89, 33, 136, 5, 20, 31, 149, 155, 157, 114, 108, 4, 138, 57, 47, 131, 55, 70, 41, 101, 49, 73, 126, 13, 64, 52, 129, 46, 104, 98, 38, 61, 6, 154, 36, 103, 144, 97, 14, 147, 109, 85, 58, 150, 127, 140, 8, 117, 22, 51, 12, 145, 3, 42, 88, 159, 19, 60, 78, 32, 148, 152, 2, 105, 11, 139, 45, 90, 9, 34, 15, 143, 59, 48, 120, 28, 151, 29, 122, 118, 7, 27, 153, 71, 91, 43, 116, 40 } } } } }, 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 { "34", "1 -0.43", "10 0.34", "11 0.28", "14 0.28", "15 0.28", "16 0.66", "17 0.71", "18 -0.14", "19 -0.18", "2 -0.68", "20 0.03", "21 -0.15", "22 -0.15", "23 0.08", "24 -0.15", "25 0.08", "3 -0.68", "33 0.4", "34 0.4", "35 0.4", "36 0.5", "37 0.15", "38 0.15", "39 0.15", "4 -0.68", "40 0.15", "41 0.15", "42 0.45", "43 0.45", "5 -0.65", "6 -0.57", "7 -0.57", "8 -0.53", "9 -0.53" } }, { 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 { 62, 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 { "14", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 4 donor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 8 donor", "1 9 donor", "3 5 6 16 anion", "6 10 11 12 13 14 15 rings", "6 20 21 22 23 24 25 rings" } } }, count { heavy-atom 25, atom-chiral 4, atom-chiral-def 4, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 10 } } }