crystal_id int64 | Zeolite string | SMILES string | InchiKey string | Ligand formula string | Loading int64 | SCScore float64 | Volume (Angstrom3) float64 | Axis 1 (Angstrom) float64 | Axis 2 (Angstrom) float64 | In literature? int64 | lattice list | nxyz list | Binding (SiO2) float64 | Binding (OSDA) float64 | Directivity (SiO2) float64 | Competition (SiO2) float64 | Competition (OSDA) float64 | Templating float64 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
137,337,790 | ACO | CCCCCN | DPBLXKKOBLCELK-UHFFFAOYNA-N | C5H13N | 2 | 1.514863 | 107.68 | 7.926624 | 2.444878 | 0 | [
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2.33725759... | -0.79299 | -6.343916 | 13.610253 | 16.963938 | 135.894435 | 19.428617 |
137,353,625 | ACO | Cc1ccncc1 | FKNQCJSGGFJEIZ-UHFFFAOYNA-N | C6H7N | 2 | null | 96.232 | 4.708724 | 4.3176 | 0 | [
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1.48933578... | -3.000776 | -24.006207 | 11.402466 | 16.312994 | 104.841808 | 18.325914 |
137,369,986 | ACO | NCCOCCO | GIAFURWZWWWBQT-UHFFFAOYNA-N | C4H11NO2 | 3 | 1.493216 | 108.72 | 6.730158 | 3.173863 | 0 | [
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2.44224625... | -7.733204 | -41.243755 | 6.670038 | 12.812365 | 109.974071 | 15.525417 |
137,352,553 | ACO | CCNCC | HPNMFZURTQLUMO-UHFFFAOYNA-N | C4H11N | 2 | 1.082016 | 91.104 | 6.692582 | 2.429795 | 0 | [
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[
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[
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[
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6.9965528661,
2.3121660... | -2.536347 | -20.290778 | 11.866895 | 15.167858 | 95.902317 | 18.026902 |
139,638,010 | ACO | CCCCN | HQABUPZFAYXKJW-UHFFFAOYNA-N | C4H11N | 3 | 1.282441 | 90.8 | 6.676878 | 2.528606 | 0 | [
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[
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[
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[
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2.5181669... | -1.885987 | -10.058597 | 12.517255 | 17.667573 | 120.006328 | 19.195592 |
137,363,702 | ACO | c1ccncc1 | JUJWROOIHBZHMG-UHFFFAOYNA-N | C5H5N | 3 | null | 79.384 | 4.305437 | 3.883313 | 0 | [
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[
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[
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[
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7.4730230114,
2.02353428... | -14.403242 | -76.817292 | 0 | 4.580555 | 33.043228 | 10.043702 |
137,338,937 | ACO | NCCCCN | KIDHWZJUCRJVML-UHFFFAOYNA-N | C4H12N2 | 3 | 1.355829 | 103.168 | 7.807127 | 2.698125 | 0 | [
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],
[
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2.67813023... | -4.139069 | -22.075034 | 10.264173 | 16.064999 | 129.558471 | 18.065071 |
137,364,221 | ACO | NCCNCCO | LHIJANUOQQMGNT-UHFFFAOYNA-N | C4H12N2O | 3 | 1.415158 | 111.744 | 6.929961 | 3.37969 | 0 | [
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[
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[
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],
[
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7.120926794,
2.2507495706... | -3.779093 | -20.155161 | 10.62415 | 16.180835 | 137.01069 | 18.145924 |
137,355,379 | ACO | CCNC | LIWAQLJGPBVORC-UHFFFAOYNA-N | C3H9N | 3 | 1.299214 | 74.304 | 5.237952 | 2.748438 | 0 | [
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[
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[
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],
[
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8.1050624633,
2.5112... | -5.636279 | -30.060154 | 8.766963 | 13.584802 | 72.601203 | 16.132074 |
137,329,644 | ACO | CCCCO | LRHPLDYGYMQRHN-UHFFFAOYNA-N | C4H10O | 3 | 1.054119 | 87.064 | 6.540918 | 2.301871 | 0 | [
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[
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],
[
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7.7387702609,
... | -1.610133 | -8.587377 | 12.793109 | 14.493099 | 108.641665 | 19.008849 |
137,346,792 | ACO | NCCCc1ccccc1 | LYUQWQRTDLVQGA-UHFFFAOYNA-N | C9H13N | 1 | null | 146.36 | 7.588503 | 4.171344 | 0 | [
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[
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3.35... | -0.373927 | -5.982826 | 14.029316 | 17.759734 | 167.750927 | 19.439743 |
137,348,804 | ACO | C[n+]1cc[nH]c1 | MCTWTZJPVLRJOU-SUCBLZLMNA-O | C4H7N2+ | 3 | null | 83.808 | 4.878865 | 4.232288 | 0 | [
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[
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7.4735896578,
2.16688589... | -9.071227 | -48.37988 | 5.332015 | 9.093011 | 73.807651 | 14.253638 |
137,335,637 | ACO | Cn1ccnc1 | MCTWTZJPVLRJOU-UHFFFAOYNA-N | C4H6N2 | 3 | null | 81.64 | 5.03007 | 4.151207 | 0 | [
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[
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7.4778842415,
2.67380583... | -12.101645 | -64.542107 | 2.301597 | 8.399434 | 49.807909 | 11.980224 |
137,351,977 | ACO | OCCOCCO | MTHSVFCYNBDYFN-UHFFFAOYNA-N | C4H10O3 | 3 | 1.000308 | 105.184 | 6.62138 | 2.843165 | 0 | [
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[
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3.06243583... | -5.758464 | -30.711806 | 8.644779 | 12.567508 | 115.280191 | 16.551635 |
137,343,279 | ACO | c1cc(-c2ccncc2)ccn1 | MWVTWFVJZLCBMC-UHFFFAOYNA-N | C10H8N2 | 2 | null | 146.68 | 7.108147 | 3.85629 | 0 | [
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],
[
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1.87259755... | -0.955727 | -7.645816 | 13.447515 | 14.080316 | 167.452367 | 19.003978 |
137,320,023 | ACO | NCCCNCCCN | OTBHHUPVCYLGQO-UHFFFAOYNA-N | C6H17N3 | 2 | 1.588061 | 149.36 | 11.489824 | 2.398165 | 0 | [
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[
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6.899228851,
2.194204218... | -1.645608 | -13.164863 | 12.757634 | 18.007464 | 219.879717 | 18.607978 |
137,343,193 | ACO | NCCN | PIICEJLVQHRZGT-UHFFFAOYNA-N | C2H8N2 | 4 | 1.080601 | 69.72 | 4.752768 | 2.834583 | 1 | [
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[
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[
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3.0180684094,
2.4057224... | -12.037509 | -48.150036 | 2.365733 | 10.734791 | 76.558649 | 13.273281 |
139,612,487 | ACO | NCCCCCCCN | PWSKHLMYTZNYKO-UHFFFAOYNA-N | C7H18N2 | 1 | 1.516571 | 153.52 | 11.614941 | 2.469527 | 0 | [
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[
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],
[
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7.81668912,
2.839783538... | -0.112583 | -1.801333 | 14.290659 | 15.250733 | 230.328631 | 19.322359 |
144,526,444 | ACO | C[NH2+]C | ROSDSFDQCJNGOL-SRKGQADONA-O | C2H8N+ | 1 | 1.424314 | 60.152 | 4.177845 | 2.043349 | 0 | [
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[
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] | [
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[
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[
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],
[
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8.2656757144,
... | -1.497276 | -23.956417 | 12.905966 | 15.71494 | 73.362182 | 18.957825 |
137,368,993 | ACO | NCCNCCN | RPNUMPOLZDHAAY-UHFFFAOYNA-N | C4H13N3 | 2 | 1.257739 | 115.416 | 6.884381 | 3.328864 | 0 | [
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[
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[
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2.4125122... | -3.18774 | -25.501919 | 11.215502 | 16.405783 | 141.309553 | 18.202387 |
138,571,670 | ACO | CN(C)Cc1ccccc1 | XXBDWLFCJWSEKW-UHFFFAOYNA-N | C9H13N | 1 | null | 146.552 | 8.200213 | 3.837827 | 0 | [
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[
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[
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2.8622704... | -1.596912 | -25.550597 | 12.80633 | 14.83593 | 135.291004 | 18.233693 |
137,332,620 | ACO | Oc1ccccc1O | YCIMNLLNPGFGHC-UHFFFAOYNA-N | C6H6O2 | 2 | null | 100 | 5.174222 | 4.813219 | 0 | [
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[
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],
[
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7.1871349595,
2.0175795... | -5.705785 | -45.646283 | 8.697457 | 16.144262 | 104.644941 | 16.954994 |
137,356,439 | ACO | OCCNCCO | ZBCBWPMODOFKDW-UHFFFAOYNA-N | C4H11NO2 | 2 | 1.208793 | 108.288 | 6.732886 | 3.31385 | 0 | [
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],
[
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2.3649437444... | -5.040609 | -40.324874 | 9.362633 | 15.213029 | 108.225421 | 16.96948 |
137,337,052 | AEI | CC[N@+]1(C)CCCC[C@H]1C | AAVHECBNSNZYLZ-NXEZZACHNA-N | C9H20N+ | 4 | 2.25119 | 167.008 | 6.892045 | 5.350063 | 0 | [
[
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0
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[
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[
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] | [
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137,369,846 | AEI | CC[N@@+]1(C)CCCC[C@@H]1C | AAVHECBNSNZYLZ-UWVGGRQHNA-N | C9H20N+ | 4 | 2.081027 | 167.12 | 7.21725 | 5.930828 | 0 | [
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137,328,580 | AEI | CC[N@+]1(C)CCCC[C@@H]1C | AAVHECBNSNZYLZ-VHSXEESVNA-N | C9H20N+ | 4 | 2.401346 | 167.096 | 6.001769 | 5.881096 | 0 | [
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137,370,854 | AEI | CC[N@@+]1(C)CCCC[C@H]1C | AAVHECBNSNZYLZ-ZJUUUORDNA-N | C9H20N+ | 4 | 2.037825 | 167.12 | 6.001912 | 5.881078 | 0 | [
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2.490032517... | -14.878381 | -178.540566 | 3.230448 | 0.405266 | 0.093332 | 16.547381 |
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1.3409303... | -2.314891 | -55.557395 | 15.793937 | 9.814299 | 175.341059 | 23.735696 |
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138,992,996 | AEI | CC(C)[C@@]12C=C[C@@](C)(CC1)[C@@H]1C[N+](C)(C)C[C@@H]12 | ACEVDOFADMGZBX-FXUDXRNXNA-N | C16H28N+ | 1 | 3.005527 | 257.784 | 7.825807 | 7.354911 | 0 | [
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139,021,243 | AEI | CC(C)[C@@]12C=C[C@@](C)(CC1)[C@H]1C[N+](C)(C)C[C@H]12 | ACEVDOFADMGZBX-XUWVNRHRNA-N | C16H28N+ | 1 | 2.935853 | 257.44 | 8.556969 | 7.085959 | 0 | [
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138,582,726 | AEI | CC[N+]1(C)CC2CCC(CC2)C1 | AFJDLJMCNOGZFT-UHFFFAOYNA-N | C11H22N+ | 4 | 1.995784 | 189.136 | 7.371944 | 4.826316 | 0 | [
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140,734,458 | AEI | CC[N@+]1(C)C[C@H]2CC[C@H](CC2)C1 | AFJDLJMCNOGZFT-ZSBIGDGJNA-N | C11H22N+ | 4 | null | 189.064 | 7.36294 | 4.648811 | 0 | [
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138,573,572 | AEI | CC[C@H]1CCCC[N+]12CCCCC2 | AKLZASLFLGDNMF-LBPRGKRZNA-N | C12H24N+ | 4 | 2.711612 | 205.872 | 6.967395 | 6.206156 | 0 | [
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137,356,055 | AEI | CC(C)N(CCCCCN(C(C)C)C(C)C)C(C)C | ALTFMFFCTTVGKI-UHFFFAOYNA-N | C17H38N2 | 2 | 2.598185 | 321.592 | 12.165989 | 6.107742 | 0 | [
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138,568,495 | AEI | CC1(C)[C@@H]2CC[C@@]1(C)C[N+](C)(C)C2 | AMTHKVRAVJJVJT-PWSUYJOCNA-N | C12H24N+ | 4 | 2.200078 | 206.216 | 6.874612 | 5.157827 | 0 | [
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138,689,836 | AEI | CC[N+]1(CC)CCC[C@H](C)C1 | AOCNHEOQGJNIQW-JTQLQIEINA-N | C10H22N+ | 4 | 2.509401 | 183.432 | 7.001956 | 5.904184 | 0 | [
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139,078,573 | AEI | CC[N+]1(CC)CCC[C@@H](C)C1 | AOCNHEOQGJNIQW-SNVBAGLBNA-N | C10H22N+ | 4 | 2.006571 | 183.848 | 7.810663 | 5.376933 | 0 | [
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139,615,939 | AEI | C[C@H](N)CN | AOHJOMMDDJHIJH-VKHMYHEANA-N | C3H10N2 | 4 | 1.845468 | 86.504 | 5.353035 | 3.483773 | 0 | [
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139,079,372 | AEI | C[N+]1(C)CC2C(C1)C1C[N+](C)(C)CC21 | AWRCWMWWKYFTGN-UHFFFAOYNA-N | C12H24N2+2 | 2 | 1.557541 | 214.896 | 9.113856 | 3.774604 | 0 | [
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138,565,374 | AEI | CC[N+](C)(C(C)C)C(C)C | BCUPRSGLHYWGKH-UHFFFAOYNA-N | C9H22N+ | 4 | 1.271559 | 178.384 | 6.559204 | 5.603446 | 0 | [
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137,348,521 | AEI | C1COCCOCCOCCOCCN1 | BJUOQSZSDIHZNP-UHFFFAOYNA-N | C10H21NO4 | 3 | 1.64151 | 217.096 | 8.029446 | 7.407861 | 0 | [
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0.9850... | -14.655203 | -175.862431 | 3.453626 | 0.305182 | -3.08571 | 16.426713 |
137,323,679 | AEI | O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O | CDAISMWEOUEBRE-GPIVLXJGNA-N | C6H12O6 | 4 | 1.679337 | 153.112 | 6.413564 | 5.455874 | 0 | [
[
13.719261,
0,
0
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[
0,
12.667978,
0
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[
0,
0,
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[
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[
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[
8,
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[
8,
6.9025306291,
11.6003208142,
6.9491110046
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[
8,
0.08670572950000001,
... | -15.778442 | -189.341303 | 2.330387 | 3.359199 | 7.899887 | 16.112568 |
139,136,392 | AEI | CC[N+]1(CC)C[C@H]2[C@H]3C=C[C@H](C3)[C@H]2C1 | CDHRYKLBAVRMKN-MPZDIEGVNA-N | C13H22N+ | 4 | 2.232005 | 207.928 | 8.067266 | 5.103539 | 0 | [
[
13.52808,
0,
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[
0,
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[
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[
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[
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[
14,
5.4349331962,
11.2538301916,
16.0706322556
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[
14,
1.705715023,
4... | -13.569351 | -162.832213 | 4.539478 | 1.84419 | 44.635364 | 17.485639 |
139,186,886 | AEI | Cc1cn(C)c[n+]1C | CDIWYWUGTVLWJM-UHFFFAOYNA-N | C6H11N2+ | 4 | null | 117.512 | 5.788531 | 5.187865 | 0 | [
[
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0
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[
0,
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[
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[
14,
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[
14,
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[
14,
5.3253422201,
11.3053887275,
17.3817956703
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[
14,
1.3768068139,
... | -9.553138 | -114.637662 | 8.55569 | 6.989886 | 32.579059 | 19.55903 |
139,014,047 | AEI | CC[N+]1(CC)CC[C@@H]2CCCC[C@H]2CC1 | CDNGJGOGWFGRAM-KBPBESRZNA-N | C14H28N+ | 1 | 1.955591 | 239.264 | 9.349318 | 4.800876 | 0 | [
[
13.52808,
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[
0,
12.483907,
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[
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[
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[
14,
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[
14,
12.4243104247,
8.1589073555,
8.2578470089
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[
14,
8.4388704163,
1.35... | -2.061477 | -98.950905 | 16.047352 | 11.221564 | 144.783895 | 23.576977 |
138,446,888 | AEI | CC[N+]1(CC)CC[C@@H]2CCCC[C@@H]2CC1 | CDNGJGOGWFGRAM-OKILXGFUNA-N | C14H28N+ | 1 | 2.57256 | 239.32 | 9.204282 | 4.995637 | 0 | [
[
13.52808,
0,
0
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[
0,
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[
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[
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17.3825623258
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[
14,
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17.3954494394
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[
14,
5.573731297,
11.3456493276,
17.3756441727
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[
14,
1.656066969... | -2.792954 | -134.061809 | 15.315875 | 10.099568 | 89.302008 | 22.875565 |
138,825,792 | AEI | CC[N+]1(CC)CC[C@H]2CCCC[C@@H]2CC1 | CDNGJGOGWFGRAM-ZIAGYGMSNA-N | C14H28N+ | 2 | 1.995723 | 239.256 | 9.291453 | 5.573012 | 0 | [
[
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0,
0
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[
0,
12.483907,
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[
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[
14,
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17.3787107946
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[
14,
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[
14,
12.2813321472,
5.0227876263,
17.3841503978
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[
14,
8.4895601321,
... | -4.381116 | -105.146774 | 13.727713 | 7.256815 | 114.861577 | 21.964818 |
139,155,071 | AEI | C[N+]1(C)C[C@@H]2CCC[C@H]1[C@@H]1CC[C@H]2C1 | CGQMGLUHXVEXSG-RNJOBUHINA-N | C13H24N+ | 4 | 3.330729 | 210.864 | 6.436265 | 6.064859 | 0 | [
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[
0,
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[
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[
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[
14,
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8.231744215
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[
14,
12.1487840194,
8.3374771612,
8.2676127395
],
[
14,
8.3587300704,
... | -16.731217 | -200.77461 | 1.377611 | -1.368473 | 25.918087 | 15.452171 |
138,611,528 | AEI | C[N+]1(C)C[C@H]2CCC[C@@H]1[C@@H]1CC[C@H]2C1 | CGQMGLUHXVEXSG-UMSGYPCINA-N | C13H24N+ | 4 | 2.999364 | 211.208 | 7.01454 | 5.859543 | 0 | [
[
13.52808,
0,
0
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[
0,
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[
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[
14,
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11.0034779206,
17.3793861816
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[
14,
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4.9877452993,
17.4044485144
],
[
14,
5.1896961619,
10.9977228395,
17.3277647123
],
[
14,
1.31284605... | -14.631804 | -175.581648 | 3.477025 | 0 | 49.74818 | 16.774552 |
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