mol_id stringlengths 5 10 | smiles stringlengths 1 29 | A float64 0 620k | B float64 0.34 438 | C float64 0.33 283 | mu float64 0 29.6 | alpha float64 6.31 197 | homo float64 -0.43 -0.1 | lumo float64 -0.18 0.19 | gap float64 0.02 0.62 | r2 float64 19 3.37k | zpve float64 0.02 0.27 | u0 float64 -714.57 -40.48 | u298 float64 -714.56 -40.48 | h298 float64 -714.56 -40.48 | g298 float64 -714.6 -40.5 | cv float64 6 47 | u0_atom float64 -2,608.45 -213.09 | u298_atom float64 -2,626.41 -213.97 | h298_atom float64 -2,643.01 -215.16 | g298_atom float64 -2,417.12 -201.41 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
gdb_133801 | COCC(C)C(F)(F)F | 2.93326 | 0.8978 | 0.80528 | 1.9419 | 61.8 | -0.2647 | 0.0827 | 0.3474 | 1,440.122 | 0.141878 | -570.594118 | -570.584099 | -570.583155 | -570.629943 | 34.879 | -1,654.761313 | -1,664.471388 | -1,674.5473 | -1,534.166006 |
gdb_133802 | COCC(N)C(F)(F)F | 3.0464 | 0.89833 | 0.81121 | 3.0217 | 58.34 | -0.2525 | 0.074 | 0.3264 | 1,413.5329 | 0.131159 | -586.636047 | -586.626209 | -586.625264 | -586.671597 | 34.321 | -1,532.467967 | -1,541.40244 | -1,550.884728 | -1,418.077469 |
gdb_133803 | COCC(O)C(F)(F)F | 2.55694 | 1.08228 | 0.90913 | 2.4501 | 54.86 | -0.2674 | 0.0642 | 0.3316 | 1,287.1704 | 0.118298 | -606.512494 | -606.502798 | -606.501854 | -606.548179 | 33.545 | -1,467.208286 | -1,475.343312 | -1,484.233233 | -1,359.640066 |
gdb_133804 | C(CCO)CC(F)(F)F | 4.48111 | 0.53421 | 0.52786 | 2.1359 | 61.78 | -0.2704 | 0.0732 | 0.3436 | 2,005.3927 | 0.142684 | -570.600312 | -570.590317 | -570.589373 | -570.636847 | 34.617 | -1,658.648104 | -1,668.373239 | -1,678.449151 | -1,538.498328 |
gdb_133805 | C(CO)NCC(F)(F)F | 3.92517 | 0.69775 | 0.67966 | 2.8297 | 58.69 | -0.2341 | 0.0651 | 0.2993 | 1,616.3345 | 0.131903 | -586.63714 | -586.627552 | -586.626607 | -586.672957 | 33.635 | -1,533.153834 | -1,542.245185 | -1,551.727473 | -1,418.930881 |
gdb_133806 | C(COCC(F)(F)F)O | 3.13826 | 0.89404 | 0.8367 | 2.7442 | 54.98 | -0.268 | 0.0704 | 0.3385 | 1,367.8457 | 0.119301 | -606.513834 | -606.504433 | -606.503489 | -606.550494 | 32.527 | -1,468.049148 | -1,476.36929 | -1,485.25921 | -1,361.092749 |
gdb_133807 | CCCCCC(F)(F)F | 4.38235 | 0.53873 | 0.53258 | 2.2242 | 69.03 | -0.3247 | 0.0827 | 0.4074 | 2,085.1008 | 0.166124 | -534.680514 | -534.670311 | -534.669367 | -534.717223 | 35.884 | -1,845.308814 | -1,856.681159 | -1,867.943063 | -1,712.153286 |
gdb_133808 | CCCNCC(F)(F)F | 3.67758 | 0.67395 | 0.65405 | 2.7185 | 65.79 | -0.2361 | 0.0721 | 0.3082 | 1,751.5806 | 0.154956 | -550.71442 | -550.704388 | -550.703444 | -550.750982 | 35.199 | -1,717.980963 | -1,728.571432 | -1,739.24034 | -1,591.110565 |
gdb_133809 | CCCOCC(F)(F)F | 4.45669 | 0.59932 | 0.59088 | 2.8304 | 62.9 | -0.2736 | 0.0756 | 0.3492 | 1,887.4675 | 0.141899 | -570.591512 | -570.581471 | -570.580526 | -570.628468 | 34.259 | -1,653.126025 | -1,662.822294 | -1,672.897578 | -1,533.24043 |
gdb_133810 | CCOCCC(F)(F)F | 4.47386 | 0.58123 | 0.57366 | 2.0578 | 62.77 | -0.2632 | 0.084 | 0.3472 | 1,918.4958 | 0.142017 | -570.59719 | -570.587184 | -570.586239 | -570.633876 | 34.283 | -1,656.689021 | -1,666.407253 | -1,676.482537 | -1,536.633999 |
gdb_133811 | COCCCC(F)(F)F | 4.53376 | 0.55916 | 0.55307 | 2.7798 | 62.57 | -0.261 | 0.0804 | 0.3414 | 1,962.0148 | 0.142293 | -570.592526 | -570.582549 | -570.581605 | -570.62915 | 34.103 | -1,653.762319 | -1,663.498749 | -1,673.574661 | -1,533.668392 |
gdb_133812 | C1C2C3C4=CCC13C24 | 3.87796 | 2.89343 | 2.16287 | 1.4299 | 74.02 | -0.2031 | -0.0535 | 0.1496 | 674.6492 | 0.131068 | -309.315799 | -309.310015 | -309.309071 | -309.344989 | 24.754 | -1,593.520827 | -1,604.113179 | -1,613.003727 | -1,485.337021 |
gdb_133813 | C1C=C2C3C4OC13C24 | 4.9968 | 1.60349 | 1.24477 | 1.5676 | 84.64 | -0.2136 | -0.0912 | 0.1224 | 918.0575 | 0.105308 | -345.307431 | -345.300244 | -345.2993 | -345.338977 | 26.282 | -1,451.936599 | -1,459.870823 | -1,467.575379 | -1,358.346142 |
gdb_133814 | C1N2C3C4=CCC13C24 | 3.65198 | 2.79108 | 2.08318 | 1.9278 | 73.02 | -0.1927 | -0.0475 | 0.1451 | 682.0696 | 0.118677 | -325.361867 | -325.355627 | -325.354682 | -325.391543 | 25.595 | -1,473.824741 | -1,483.241768 | -1,491.538692 | -1,372.323277 |
gdb_133815 | C1C2C3OC4C3C1=CC24 | 3.43668 | 2.19661 | 1.94831 | 1.3775 | 75.35 | -0.1928 | -0.0783 | 0.1145 | 771.9737 | 0.138486 | -384.545107 | -384.539579 | -384.538635 | -384.57446 | 24.968 | -1,696.889758 | -1,708.531304 | -1,718.01422 | -1,579.425093 |
gdb_133816 | N1C2C3OC4C3C1=NC24 | 3.0711 | 2.37481 | 1.6604 | 2.1354 | 78.01 | -0.1648 | -0.0469 | 0.1179 | 793.5666 | 0.114794 | -416.726083 | -416.720091 | -416.719147 | -416.756053 | 25.163 | -1,513.245484 | -1,522.817506 | -1,531.11443 | -1,408.92274 |
gdb_133817 | C1N2C3C4C2C11CN4C31 | 3.42059 | 2.38003 | 2.00882 | 1.2297 | 73.78 | -0.2277 | 0.0574 | 0.2851 | 753.3848 | 0.139531 | -380.704336 | -380.69904 | -380.698095 | -380.73353 | 24.008 | -1,635.932278 | -1,647.71878 | -1,657.201068 | -1,518.007649 |
gdb_133818 | C1N2C3C4C5OC1(C35)C24 | 3.33847 | 2.42563 | 2.02591 | 1.179 | 70.06 | -0.2326 | 0.0385 | 0.2711 | 736.3952 | 0.12678 | -400.58001 | -400.574775 | -400.57383 | -400.609175 | 23.674 | -1,570.187533 | -1,581.12376 | -1,590.013052 | -1,458.98227 |
gdb_133819 | C1CC23OC4C2C=C1C34 | 2.79714 | 1.73845 | 1.15764 | 2.4988 | 79.82 | -0.2163 | -0.0311 | 0.1852 | 1,036.0292 | 0.137415 | -384.728977 | -384.721804 | -384.72086 | -384.760968 | 28.158 | -1,812.269837 | -1,822.879132 | -1,832.362048 | -1,696.460541 |
gdb_133820 | N1C2C3OC4C=CC2C134 | 2.65635 | 1.92779 | 1.32312 | 3.0938 | 79.23 | -0.2008 | -0.0319 | 0.1689 | 954.3419 | 0.126416 | -400.666597 | -400.659538 | -400.658593 | -400.698348 | 27.465 | -1,624.521655 | -1,634.313305 | -1,643.202598 | -1,514.93913 |
gdb_133821 | C1C2C3CCC4OC2C134 | 2.80353 | 1.39193 | 1.26541 | 2.3578 | 82.16 | -0.2282 | -0.023 | 0.2052 | 1,088.5856 | 0.159883 | -385.883387 | -385.875456 | -385.874512 | -385.916279 | 30.339 | -1,908.820882 | -1,920.73163 | -1,931.400538 | -1,780.20601 |
gdb_133822 | CC12C3C1C1=CC2=CC31 | 2.44575 | 2.20601 | 1.7639 | 2.5857 | 88.03 | -0.1828 | -0.0602 | 0.1226 | 871.1093 | 0.135491 | -347.442438 | -347.435146 | -347.434202 | -347.473495 | 29.399 | -1,769.139889 | -1,779.675137 | -1,789.158053 | -1,653.000523 |
gdb_133823 | CC12C3N1C1C=C2C=C31 | 3.64155 | 2.0505 | 1.81134 | 1.1422 | 77.34 | -0.2034 | -0.0617 | 0.1417 | 806.242 | 0.124066 | -363.400341 | -363.394025 | -363.393081 | -363.430443 | 26.575 | -1,594.119471 | -1,604.377988 | -1,613.267908 | -1,483.758208 |
gdb_133824 | OC12C3C1C1=CC2=CC31 | 3.59188 | 2.06679 | 1.80954 | 1.9951 | 74.23 | -0.202 | -0.0477 | 0.1543 | 780.4107 | 0.112028 | -383.278788 | -383.272589 | -383.271645 | -383.308872 | 26.146 | -1,530.114808 | -1,539.558191 | -1,547.855115 | -1,426.479814 |
gdb_133825 | CC12C3C1C1=CC2C3=C1 | 4.10989 | 1.83963 | 1.69685 | 1.0427 | 81.7 | -0.195 | -0.0467 | 0.1483 | 848.5506 | 0.135983 | -347.359915 | -347.353493 | -347.352549 | -347.390122 | 27.206 | -1,717.355964 | -1,728.437145 | -1,737.920061 | -1,600.683215 |
gdb_133826 | CC12C3N1C1=NC2C3=C1 | 2.633 | 1.70035 | 1.32425 | 4.8989 | 80.15 | -0.2137 | -0.088 | 0.1257 | 986.3125 | 0.109664 | -379.531889 | -379.523751 | -379.522807 | -379.564437 | 30.408 | -1,528.062854 | -1,536.288869 | -1,544.585793 | -1,425.613852 |
gdb_133827 | OC12C3C1C1=CC2C3=C1 | 3.36333 | 1.66761 | 1.17333 | 2.9472 | 89.71 | -0.1811 | -0.0886 | 0.0925 | 983.1255 | 0.112513 | -383.402375 | -383.395337 | -383.394393 | -383.433536 | 28 | -1,607.666763 | -1,616.583666 | -1,624.88059 | -1,504.707596 |
gdb_133828 | CC12C3C1C1=CC2CC31 | 3.13493 | 1.96124 | 1.79752 | 2.9968 | 82.41 | -0.1884 | 0.0035 | 0.1919 | 871.386 | 0.16006 | -348.639712 | -348.632753 | -348.631809 | -348.6704 | 29.322 | -1,892.588479 | -1,905.109794 | -1,915.778702 | -1,762.846601 |
gdb_133829 | CC12C3C1C1=CC2OC31 | 3.25432 | 2.00549 | 1.82423 | 3.243 | 74.76 | -0.2068 | -0.0122 | 0.1946 | 830.161 | 0.136237 | -384.564263 | -384.557592 | -384.556648 | -384.594804 | 27.667 | -1,708.91032 | -1,719.834624 | -1,729.31754 | -1,592.191136 |
gdb_133830 | CC12C3C4CC1N=C4N23 | 3.00324 | 2.01224 | 1.9133 | 3.8331 | 74.62 | -0.1931 | -0.0709 | 0.1222 | 830.1389 | 0.13534 | -380.718006 | -380.7112 | -380.710255 | -380.748521 | 28.542 | -1,644.510326 | -1,655.349289 | -1,664.831578 | -1,527.414637 |
gdb_133831 | CC12C3N1C1CC2C=C31 | 3.14041 | 2.06404 | 1.89986 | 3.7345 | 80.36 | -0.1852 | 0.0134 | 0.1985 | 832.1811 | 0.147709 | -364.679063 | -364.672127 | -364.671183 | -364.709768 | 28.778 | -1,768.677415 | -1,780.323982 | -1,790.399894 | -1,645.323578 |
gdb_133832 | NC12C3C1C1=NC2CN31 | 4.15756 | 1.26461 | 1.10131 | 3.3411 | 82.98 | -0.1965 | -0.0365 | 0.1599 | 1,091.8944 | 0.124947 | -396.824879 | -396.817474 | -396.81653 | -396.85683 | 28.605 | -1,562.969924 | -1,572.543829 | -1,581.433749 | -1,453.152712 |
gdb_133833 | OC12C3C1C1=CC2CC31 | 3.16649 | 1.99782 | 1.82711 | 2.7397 | 74.89 | -0.193 | -0.0105 | 0.1825 | 821.9849 | 0.136563 | -384.55892 | -384.552355 | -384.551411 | -384.589195 | 28.046 | -1,705.557539 | -1,716.548359 | -1,726.031275 | -1,588.671438 |
gdb_133834 | OC12C3C1C1=CC2OC31 | 3.2946 | 2.03985 | 1.84853 | 2.3551 | 67.14 | -0.2125 | -0.0262 | 0.1863 | 781.6557 | 0.11256 | -420.482004 | -420.475686 | -420.474742 | -420.512158 | 26.498 | -1,520.958824 | -1,530.326906 | -1,538.62383 | -1,417.111732 |
gdb_133835 | OC12C3C1C1=NC2CN31 | 3.08253 | 2.06785 | 1.96278 | 2.5282 | 68.86 | -0.2042 | -0.0779 | 0.1264 | 774.4374 | 0.113135 | -416.644949 | -416.638857 | -416.637913 | -416.674828 | 26.158 | -1,462.333168 | -1,471.84244 | -1,480.139364 | -1,357.953321 |
gdb_133836 | CC12C3C1C1=CC3C2=C1 | 3.94557 | 1.83165 | 1.72017 | 0.9626 | 81.91 | -0.1958 | -0.0449 | 0.1509 | 852.4265 | 0.136049 | -347.361488 | -347.355067 | -347.354123 | -347.391701 | 27.194 | -1,718.343035 | -1,729.424844 | -1,738.90776 | -1,601.674052 |
gdb_133837 | CC12C3C4N=C(C=C14)N23 | 3.70512 | 1.39074 | 1.07965 | 3.4981 | 83.64 | -0.2225 | -0.1124 | 0.1101 | 1,062.7157 | 0.108719 | -379.539084 | -379.530886 | -379.529941 | -379.571964 | 30.537 | -1,532.577781 | -1,540.766146 | -1,549.062442 | -1,430.337112 |
gdb_133838 | CC12C3N1C1C=C3C=C21 | 4.10607 | 1.84975 | 1.75785 | 1.3066 | 77.8 | -0.2034 | -0.0616 | 0.1418 | 826.7168 | 0.124194 | -363.40227 | -363.395911 | -363.394967 | -363.432446 | 26.566 | -1,595.329936 | -1,605.56147 | -1,614.45139 | -1,485.015109 |
gdb_133839 | OC12C3C1C1=CC3C2=C1 | 4.03697 | 1.85557 | 1.74599 | 0.9114 | 74.24 | -0.2021 | -0.0497 | 0.1523 | 800.6664 | 0.112512 | -383.282668 | -383.276594 | -383.27565 | -383.31254 | 25.939 | -1,532.549543 | -1,542.071365 | -1,550.368289 | -1,428.781517 |
gdb_133840 | CC12C3C1C1=CC3CC21 | 3.02495 | 2.02899 | 1.88358 | 2.7836 | 82.16 | -0.1878 | 0.0085 | 0.1963 | 856.3923 | 0.159954 | -348.639983 | -348.633045 | -348.632101 | -348.670583 | 29.361 | -1,892.758534 | -1,905.293027 | -1,915.961935 | -1,762.961435 |
gdb_133841 | CC12C3C1C1=CC3OC21 | 3.40195 | 1.93909 | 1.78947 | 1.5564 | 77.86 | -0.1911 | -0.0845 | 0.1066 | 837.2883 | 0.134397 | -384.515057 | -384.507943 | -384.506999 | -384.546083 | 28.855 | -1,678.033112 | -1,688.67943 | -1,698.162346 | -1,561.61827 |
gdb_133842 | CC12C3C4CC1C(=N4)N23 | 2.85108 | 1.84002 | 1.24849 | 3.2329 | 77.94 | -0.2175 | -0.0503 | 0.1672 | 992.6623 | 0.135944 | -380.81106 | -380.803258 | -380.802314 | -380.843393 | 29.851 | -1,702.902549 | -1,713.116513 | -1,722.599429 | -1,586.947671 |
gdb_133843 | CC12C3N1C1CC2C3=C1 | 3.02698 | 2.07351 | 1.90182 | 0.1098 | 82.67 | -0.1982 | -0.0488 | 0.1494 | 835.1474 | 0.147975 | -364.687295 | -364.68053 | -364.679586 | -364.717706 | 28.762 | -1,773.843069 | -1,785.59694 | -1,795.672852 | -1,650.304744 |
gdb_133844 | OC12C3C1C1=CC3CC21 | 3.05945 | 2.09152 | 1.91351 | 3.7203 | 75.49 | -0.1857 | 0.0267 | 0.2125 | 806.2521 | 0.135702 | -384.556879 | -384.549986 | -384.549041 | -384.58755 | 28.632 | -1,704.276793 | -1,715.061791 | -1,724.544079 | -1,587.639186 |
gdb_133845 | OC12C3C1C1=CC3OC21 | 2.8624 | 2.2762 | 1.80209 | 1.4521 | 68.92 | -0.1965 | -0.0576 | 0.1389 | 786.5024 | 0.112894 | -420.480733 | -420.474503 | -420.473559 | -420.510813 | 26.254 | -1,520.16126 | -1,529.584563 | -1,537.881487 | -1,416.267733 |
gdb_133846 | CC12C3C1C1CC3C2=C1 | 3.56122 | 1.8266 | 1.7578 | 2.6531 | 82.42 | -0.1882 | 0.004 | 0.1921 | 880.3544 | 0.159966 | -348.64074 | -348.633709 | -348.632765 | -348.671477 | 29.424 | -1,893.233559 | -1,905.709692 | -1,916.378601 | -1,763.522428 |
gdb_133847 | CC12C3C1C1OC3C2=C1 | 3.71382 | 1.84662 | 1.78505 | 3.0836 | 74.43 | -0.2064 | -0.0116 | 0.1949 | 837.8578 | 0.136054 | -384.564965 | -384.558235 | -384.557291 | -384.595538 | 27.796 | -1,709.350831 | -1,720.238112 | -1,729.721028 | -1,592.651727 |
gdb_133848 | CC12C3C1N1CC3N=C21 | 3.70013 | 1.86033 | 1.68606 | 3.0732 | 75.66 | -0.2022 | -0.0821 | 0.1201 | 859.4671 | 0.136508 | -380.721537 | -380.714912 | -380.713968 | -380.751987 | 27.664 | -1,646.726061 | -1,657.678603 | -1,667.161519 | -1,529.589583 |
gdb_133849 | CC12C3C4CC(C=C14)N23 | 3.6277 | 1.82906 | 1.77476 | 0.6367 | 83.6 | -0.1937 | -0.0457 | 0.1481 | 861.345 | 0.14815 | -364.688912 | -364.682075 | -364.681131 | -364.719496 | 28.573 | -1,774.857751 | -1,786.566441 | -1,796.642353 | -1,651.427985 |
gdb_133850 | CC12C3C4CC(N13)C2=C4 | 3.68081 | 1.85833 | 1.81657 | 3.0746 | 80.36 | -0.1864 | -0.0059 | 0.1805 | 850.5781 | 0.147665 | -364.680114 | -364.673062 | -364.672118 | -364.711052 | 28.864 | -1,769.336927 | -1,780.910703 | -1,790.986615 | -1,646.129299 |
gdb_133851 | OC12C3C1C1CC3C2=C1 | 3.5942 | 1.86545 | 1.79273 | 3.5079 | 74.91 | -0.1909 | -0.0056 | 0.1853 | 828.51 | 0.136286 | -384.559208 | -384.552566 | -384.551621 | -384.589503 | 28.22 | -1,705.738262 | -1,716.680764 | -1,726.163052 | -1,588.864711 |
gdb_133852 | OC12C3C1C1OC3C2=C1 | 3.75204 | 1.88715 | 1.82025 | 3.5357 | 67.13 | -0.2089 | -0.0207 | 0.1882 | 786.2082 | 0.112235 | -420.482253 | -420.475874 | -420.47493 | -420.512427 | 26.66 | -1,521.115074 | -1,530.444878 | -1,538.741802 | -1,417.280532 |
gdb_133853 | OC12C3C1N1CC3N=C21 | 3.76654 | 1.88673 | 1.71541 | 2.8744 | 68.51 | -0.2087 | -0.0889 | 0.1198 | 806.6963 | 0.113228 | -416.642338 | -416.636198 | -416.635254 | -416.672291 | 26.155 | -1,460.694742 | -1,470.173893 | -1,478.470817 | -1,356.361331 |
gdb_133854 | CC12CC34CC=C(C13)C24 | 3.78892 | 1.61275 | 1.37922 | 1.4429 | 97.02 | -0.1575 | -0.0912 | 0.0663 | 987.1182 | 0.156184 | -348.566447 | -348.558725 | -348.557781 | -348.597729 | 31.934 | -1,846.614032 | -1,858.656558 | -1,869.325466 | -1,717.244894 |
gdb_133855 | CC12OC34CC=C(C13)C24 | 2.77196 | 1.56217 | 1.05877 | 2.3062 | 83.81 | -0.2151 | -0.0232 | 0.1919 | 1,122.6407 | 0.135276 | -384.678652 | -384.670683 | -384.669739 | -384.711299 | 30.188 | -1,780.690447 | -1,790.800244 | -1,800.28316 | -1,665.292797 |
gdb_133856 | OC12CC34CC=C(C13)C24 | 3.39337 | 1.65217 | 1.37761 | 1.4779 | 81.04 | -0.2185 | -0.0383 | 0.1802 | 948.1845 | 0.135036 | -384.576055 | -384.568668 | -384.567724 | -384.607015 | 30.795 | -1,716.309906 | -1,726.784914 | -1,736.26783 | -1,599.853648 |
gdb_133857 | CC1C2C3C4=CCC13C24 | 3.60121 | 1.65672 | 1.41282 | 1.5261 | 85.67 | -0.2014 | -0.0515 | 0.1498 | 971.536 | 0.158963 | -348.60836 | -348.601028 | -348.600084 | -348.639441 | 30.453 | -1,872.914817 | -1,885.202071 | -1,895.870979 | -1,743.41955 |
gdb_133858 | CC1N2C3C4=CCC13C24 | 3.35113 | 1.79016 | 1.40929 | 1.8057 | 92.98 | -0.1693 | -0.1041 | 0.0652 | 948.9617 | 0.144613 | -364.587575 | -364.579951 | -364.579007 | -364.618907 | 30.975 | -1,711.267871 | -1,722.482712 | -1,732.558624 | -1,588.307483 |
gdb_133859 | CN1C2C3C4=CCC13C24 | 3.63247 | 1.74015 | 1.47284 | 0.8183 | 82.97 | -0.2044 | -0.055 | 0.1494 | 927.4789 | 0.147108 | -364.639427 | -364.632258 | -364.631314 | -364.670376 | 29.576 | -1,743.805468 | -1,755.305825 | -1,765.381737 | -1,620.604743 |
gdb_133860 | OC1C2C3C4=CCC13C24 | 3.65328 | 1.66873 | 1.42042 | 0.8087 | 78.23 | -0.2092 | -0.058 | 0.1512 | 921.5134 | 0.135485 | -384.532543 | -384.525501 | -384.524557 | -384.563401 | 29.182 | -1,689.005734 | -1,699.697233 | -1,709.180149 | -1,572.485471 |
gdb_133861 | CN1C2CC11COCC21 | 3.56693 | 1.44238 | 1.26292 | 1.569 | 79.94 | -0.2228 | 0.0828 | 0.3056 | 1,060.6837 | 0.172342 | -403.0387 | -403.031118 | -403.030174 | -403.070528 | 30.511 | -1,857.334396 | -1,870.35207 | -1,881.613974 | -1,721.058267 |
gdb_133862 | CN1C2CC11CC(O)C21 | 2.70455 | 1.6461 | 1.41364 | 2.7921 | 80.93 | -0.2206 | 0.0723 | 0.2929 | 1,018.8859 | 0.17104 | -403.006103 | -402.998386 | -402.997441 | -403.037739 | 31.855 | -1,836.879485 | -1,849.812446 | -1,861.073722 | -1,700.482874 |
gdb_133863 | C1C2CC3CC4CC1C234 | 2.74553 | 2.00151 | 1.36002 | 0.4506 | 91.34 | -0.2008 | -0.0152 | 0.1856 | 995.0389 | 0.183006 | -349.790689 | -349.783068 | -349.782124 | -349.822503 | 31.336 | -1,986.985286 | -2,000.868295 | -2,012.723195 | -1,844.579021 |
gdb_133864 | C1C2CC3OC4CC1C234 | 2.83041 | 1.9984 | 1.41781 | 1.9977 | 91.95 | -0.1386 | -0.0638 | 0.0747 | 942.7307 | 0.158927 | -385.748296 | -385.74118 | -385.740236 | -385.779365 | 29.845 | -1,824.050064 | -1,836.472232 | -1,847.14114 | -1,694.291243 |
gdb_133865 | C1C2CN3CC4OC1C234 | 2.8946 | 2.08696 | 1.42818 | 2.148 | 88.57 | -0.1325 | -0.0539 | 0.0786 | 915.8811 | 0.14686 | -401.792449 | -401.785191 | -401.784247 | -401.823773 | 29.474 | -1,703.152297 | -1,714.596179 | -1,724.672091 | -1,579.930865 |
gdb_133866 | C1C2OC3CC4OC1C234 | 2.90067 | 2.05927 | 1.45675 | 2.3806 | 84.17 | -0.1575 | -0.0752 | 0.0823 | 892.5613 | 0.135006 | -421.679014 | -421.672181 | -421.671237 | -421.709861 | 28.307 | -1,644.241752 | -1,655.063773 | -1,664.546689 | -1,527.458562 |
gdb_133867 | C1C2C3CC4CC13C2O4 | 3.12173 | 1.95772 | 1.91143 | 1.4371 | 78.33 | -0.235 | 0.0942 | 0.3291 | 846.5551 | 0.163548 | -385.826182 | -385.820415 | -385.81947 | -385.855796 | 26.177 | -1,872.92423 | -1,886.192908 | -1,896.861188 | -1,742.252383 |
gdb_133868 | C1C2C3CC4CC2C13C4 | 3.01698 | 1.89549 | 1.84489 | 0.2864 | 85.74 | -0.2465 | 0.092 | 0.3384 | 895.6742 | 0.187833 | -349.901681 | -349.895706 | -349.894762 | -349.93142 | 27.489 | -2,056.633765 | -2,071.549654 | -2,083.404554 | -1,912.925418 |
gdb_133869 | C1C2C3CC4CC2C13O4 | 3.09994 | 1.9658 | 1.89316 | 1.447 | 77.78 | -0.2476 | 0.0811 | 0.3287 | 849.7933 | 0.163634 | -385.814978 | -385.809206 | -385.808262 | -385.844608 | 26.226 | -1,865.893619 | -1,879.159159 | -1,889.828067 | -1,735.231812 |
gdb_133870 | C1C2C3CC4OC2C13O4 | 3.2299 | 2.02454 | 1.96007 | 1.7397 | 70.28 | -0.2505 | 0.071 | 0.3215 | 801.6841 | 0.139275 | -421.7415 | -421.735945 | -421.735001 | -421.770998 | 24.855 | -1,683.45228 | -1,695.076257 | -1,704.559173 | -1,565.82258 |
gdb_133871 | C1C2C3OC4CC13C2O4 | 3.23767 | 2.02287 | 1.9819 | 2.1011 | 70.5 | -0.2508 | 0.0836 | 0.3344 | 798.0812 | 0.139644 | -421.754627 | -421.749139 | -421.748195 | -421.784075 | 24.583 | -1,691.68959 | -1,703.35561 | -1,712.838526 | -1,574.028515 |
gdb_133872 | C1C2C3OC4CN2C13C4 | 3.17344 | 2.01595 | 1.96622 | 0.8088 | 75.03 | -0.2108 | 0.088 | 0.2988 | 817.6336 | 0.151201 | -401.859197 | -401.853493 | -401.852549 | -401.888757 | 25.714 | -1,745.037268 | -1,757.456299 | -1,767.532211 | -1,620.70891 |
gdb_133873 | C1N2C3CC4CC2C13C4 | 3.08572 | 1.9131 | 1.87526 | 1.9005 | 81.97 | -0.2086 | 0.0824 | 0.291 | 871.4877 | 0.175911 | -365.922771 | -365.916841 | -365.915897 | -365.952493 | 26.965 | -1,921.263758 | -1,935.318705 | -1,946.580609 | -1,783.922118 |
gdb_133874 | C1N2C3CC4CC2C13O4 | 3.17845 | 1.97751 | 1.91188 | 0.6916 | 74.29 | -0.2264 | 0.0641 | 0.2906 | 827.7783 | 0.151586 | -401.835917 | -401.830161 | -401.829217 | -401.865555 | 25.762 | -1,730.428859 | -1,742.815259 | -1,752.891171 | -1,606.149446 |
gdb_133875 | C1C2C3C2C2C4OC12C34 | 3.51898 | 2.15095 | 1.87617 | 2.3177 | 73.27 | -0.2283 | 0.0744 | 0.3027 | 785.0566 | 0.139289 | -384.596376 | -384.59102 | -384.590076 | -384.625639 | 24.482 | -1,729.061516 | -1,740.810995 | -1,750.293911 | -1,611.540376 |
gdb_133876 | C1C2C3C4C5C2C13CN45 | 3.59419 | 2.11325 | 1.87425 | 1.5614 | 77.39 | -0.2346 | 0.0878 | 0.3224 | 802.5517 | 0.152397 | -364.732075 | -364.726719 | -364.725775 | -364.761334 | 24.517 | -1,801.942922 | -1,814.580953 | -1,824.656865 | -1,677.681707 |
gdb_133877 | C1C2C3C4C5CC13C2C45 | 3.45974 | 2.11888 | 1.8445 | 0.2462 | 81.37 | -0.2499 | 0.1023 | 0.3523 | 825.843 | 0.164037 | -348.696763 | -348.691301 | -348.690357 | -348.726069 | 25.376 | -1,928.388495 | -1,941.849191 | -1,952.518099 | -1,797.7794 |
gdb_133878 | C1C2C3C4C5CC13C2N45 | 3.53569 | 2.16998 | 1.87468 | 1.6747 | 77.35 | -0.2301 | 0.0938 | 0.3239 | 800.3447 | 0.152293 | -364.737867 | -364.732498 | -364.731554 | -364.767136 | 24.515 | -1,805.577454 | -1,818.207328 | -1,828.28324 | -1,681.322514 |
gdb_133879 | C1C2C3C4C5CC13N2C45 | 3.52243 | 2.18585 | 1.90252 | 1.4529 | 77.63 | -0.2229 | 0.0977 | 0.3206 | 796.9713 | 0.151939 | -364.733608 | -364.72822 | -364.727276 | -364.762857 | 24.82 | -1,802.904893 | -1,815.522844 | -1,825.598756 | -1,678.637403 |
gdb_133880 | C1C2C3C4C5OC13C2C45 | 3.56068 | 2.19551 | 1.92067 | 1.3774 | 73.24 | -0.2427 | 0.0904 | 0.3331 | 777.3913 | 0.139809 | -384.609506 | -384.604306 | -384.603362 | -384.638652 | 23.968 | -1,737.30071 | -1,749.14808 | -1,758.630996 | -1,619.706151 |
gdb_133881 | C1C2C3C4C5OC14C5N23 | 3.59483 | 2.19899 | 1.90423 | 1.6637 | 69.37 | -0.2254 | 0.0588 | 0.2842 | 760.7472 | 0.127406 | -400.633868 | -400.628599 | -400.627654 | -400.663098 | 23.658 | -1,603.983913 | -1,614.898804 | -1,623.788097 | -1,492.819438 |
gdb_133882 | C1N2C3C2C2C4OC12C34 | 3.65648 | 2.14237 | 1.90439 | 1.2976 | 69.52 | -0.2393 | 0.0608 | 0.3002 | 762.6354 | 0.127495 | -400.629713 | -400.624444 | -400.6235 | -400.658942 | 23.697 | -1,601.376613 | -1,612.291504 | -1,621.181424 | -1,490.211511 |
gdb_133883 | C1N2C3C4C5C2C13CN45 | 3.67118 | 2.14314 | 1.89501 | 1.248 | 73.6 | -0.2233 | 0.072 | 0.2953 | 780.3553 | 0.140458 | -380.753918 | -380.748619 | -380.747675 | -380.783148 | 23.972 | -1,667.045429 | -1,678.830048 | -1,688.312965 | -1,549.143391 |
gdb_133884 | C1N2C3C4C5CC13C2C45 | 3.52845 | 2.15131 | 1.86582 | 1.9576 | 77.4 | -0.2122 | 0.0881 | 0.3003 | 803.1904 | 0.152222 | -364.720374 | -364.714974 | -364.71403 | -364.74965 | 24.796 | -1,794.600439 | -1,807.21086 | -1,817.286772 | -1,670.349892 |
gdb_133885 | C1N2C3C4C5OC13C2C45 | 3.64015 | 2.21764 | 1.93793 | 0.8626 | 69.48 | -0.2316 | 0.0742 | 0.3058 | 756.3557 | 0.127862 | -400.633052 | -400.627892 | -400.626948 | -400.662186 | 23.434 | -1,603.471865 | -1,614.455155 | -1,623.345075 | -1,492.24715 |
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