Version2.4 2021-04-29T23:25:01Z 10.1021/jm300687e Gaussian16 RevisionB.01 SBUNGAY 31-Oct-2018 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE CC(C)c1cccc2c1NC[C@H](C2)C3CCCCC3 C11633454 RHF 6-31G(d) (6D,7F) CC(C)c1cccc2c1NC[C@H](C2)C3CCCCC3 C01[X(C18H27N1)] 132 C1 339 CC(c1cccc2c1NC[C@H](C2)C1CCCCC1)C CC(c1cccc2c1NC[C@H](C2)C1CCCCC1)C CC(C)c1cccc2C[C@@H](CNc12)C3CCCCC3 InChIKey=LPQHJWPOXZLETA-INIZCTEOSA-N InChI=1S/C18H27N/c1-13(2)17-10-6-9-15-11-16(12-19-18(15)17)14-7-4-3-5-8-14/h6,9-10,13-14,16,19H,3-5,7-8,11-12H2,1-2H3/t16-/m0/s1 InChI=1/C18H27N/c1-13(2)17-10-6-9-15-11-16(12-19-18(15)17)14-7-4-3-5-8-14/h6,9-10,13-14,16,19H,3-5,7-8,11-12H2,1-2H3/t16-/m0/s1 CC(C)c1cccc2c1NC[C@H](C2)C3CCCCC3 C01[X(C18H27N1)] 132 C01 339 CC(c1cccc2c1NC[C@H](C2)C1CCCCC1)C CC([C]1[CH][CH][CH][C]2[C]1NC[C@H](C2)C1CCCCC1)C CC(C)[C]1[CH][CH][CH][C]2C[C@@H](CN[C]12)C3CCCCC3 InChIKey=LPQHJWPOXZLETA-INIZCTEOSA-N InChI=1S/C18H27N/c1-13(2)17-10-6-9-15-11-16(12-19-18(15)17)14-7-4-3-5-8-14/h6,9-10,13-14,16,19H,3-5,7-8,11-12H2,1-2H3/t16-/m0/s1 InChI=1/C18H27N/c1-13(2)17-10-6-9-15-11-16(12-19-18(15)17)14-7-4-3-5-8-14/h6,9-10,13-14,16,19H,3-5,7-8,11-12H2,1-2H3/t16-/m0/s1 1451.0637847617 -751.81664 1-A 7525.5660 71 268 339 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -15.54973 -11.25405 -11.24547 -11.22429 -11.22202 -11.22189 -11.22096 -11.21978 -11.21913 -11.21568 -11.21523 -11.21460 -11.21446 -11.21421 -11.21364 -11.21292 -11.21181 -11.20951 -11.20511 -1.23552 -1.13312 -1.12549 -1.08462 -1.05922 -1.01618 -1.00396 -0.98822 -0.96565 -0.92698 -0.89122 -0.85650 -0.83915 -0.82998 -0.80262 -0.76700 -0.75666 -0.74558 -0.69792 -0.65921 -0.65101 -0.63982 -0.62356 -0.60697 -0.59989 -0.59727 -0.59619 -0.58747 -0.57428 -0.56603 -0.56148 -0.55252 -0.53617 -0.53030 -0.52896 -0.51771 -0.51585 -0.50904 -0.49276 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3.3347 2.7962 2.7242 3.4544 2.3218 2.2440 1.6062 1.6633 1.9655 1.2788 2.6774 2.1196 2.7042 3.0152 2.0274 2.4542 3.1345 3.2838 3.4310 1.9940 2.6196 2.8318 3.5971 2.8168 3.6277 2.3681 2.6467 3.1489 2.4066 2.3251 1.6065 1.8100 3.1128 2.1483 2.6949 2.1573 1.6478 1.8575 2.1420 1.4794 1.1849 1.4541 2.1761 1.7497 2.0209 1.3229 1.8258 2.0009 2.3249 1.8672 2.0773 1.2924 2.8195 2.4196 2.7769 1.8700 1.8262 1.9861 1.8925 1.7252 1.5884 1.3872 1.4495 1.8969 1.8905 1.5967 2.5589 1.2731 1.2246 1.2335 1.2320 1.4172 1.2289 1.3863 1.2768 1.3714 1.4010 1.4595 1.4299 1.5881 1.5191 1.5241 1.2808 1.3025 1.4816 1.6502 1.1522 1.0907 1.1907 1.0968 1.3478 1.1521 1.0912 1.2472 1.0843 1.1103 1.1030 1.1079 1.6216 6.2070 5.2830 1.0827 1.0819 1.0741 1.0731 1.0689 1.0658 1.0767 1.0637 1.0356 1.0721 1.0370 1.0989 1.0912 1.1027 1.0903 1.0940 1.0955 1.1027 1.1030 1.0904 1.0999 1.1007 1.0927 1.0885 1.0920 1.0953 1.0761 0.0017 0.0019 0.0058 0.0146 0.0212 0.0232 0.0433 0.0664 0.0704 0.0743 0.0556 0.0690 0.0899 0.0642 0.1579 0.1427 0.1917 0.2748 0.2040 0.2914 0.4037 0.4431 0.5469 0.3226 0.4472 0.5078 0.7508 0.6003 0.8819 0.6454 0.8045 1.0076 1.0196 1.0092 0.7022 0.8244 1.4451 1.0584 1.3829 1.1593 0.8991 1.0278 1.2435 0.8813 0.7198 0.9122 1.3828 1.1288 1.3559 0.9313 1.3540 1.4987 1.8258 1.4965 1.6824 1.0588 2.3538 2.0533 2.3905 1.6551 1.6264 1.7792 1.7889 1.7113 1.6013 1.4179 1.5226 2.0134 2.0656 1.7873 2.9454 1.4818 1.4365 1.4664 1.5243 1.7684 1.5682 1.8089 1.6728 1.8265 1.8864 1.9876 1.9536 2.1999 2.1050 2.1512 1.8228 1.8943 2.1593 2.5197 1.8031 1.7094 1.8671 1.7289 2.1353 1.8257 1.7340 1.9860 1.7378 1.7879 1.7833 1.7981 2.6407 11.7964 10.0603 6.3204 6.3809 6.3727 6.3731 6.3782 6.3629 6.4288 6.3671 6.2226 6.4773 6.2754 6.7392 6.7019 6.7976 6.7489 6.7937 6.8231 6.8714 6.8903 6.8483 6.9277 6.9654 6.9911 7.1654 7.2887 7.3992 9.1732 0.0794 0.1278 0.0916 0.1449 0.1939 1.1051 0.8767 0.4470 5.3567 0.3359 0.9990 0.5635 4.0853 1.1179 0.8606 0.5729 0.7660 9.7541 1.5317 0.5821 0.2572 0.5179 8.0489 5.7808 13.1358 26.5903 3.3111 1.2611 12.0189 43.6769 3.1781 1.9471 34.0916 0.2423 0.5791 20.6144 5.6373 1.1579 2.2641 3.4087 0.4696 3.9563 0.3065 0.6740 0.2886 0.0662 0.1279 0.5731 3.1969 0.6434 0.8726 1.1713 10.3497 1.4713 1.9202 0.1508 4.9640 11.0495 6.5896 0.5177 11.6223 8.1525 0.6391 2.7119 2.5446 1.8247 2.5463 14.7839 9.5428 3.2181 39.3183 2.9569 1.1702 2.4624 3.3754 6.8559 0.2974 7.5350 1.7097 3.3135 8.8540 0.2709 0.1968 0.2152 5.8950 3.0047 3.3780 5.8256 4.3436 11.1669 8.3956 6.1246 8.9634 2.1797 19.0118 4.7728 5.0298 8.8616 5.1045 1.6634 5.7555 0.5502 55.5268 1.4847 8.2435 3.8630 5.6389 11.9479 13.0252 21.4705 10.4262 10.0293 85.2473 39.5896 99.5167 33.3645 66.7580 113.6619 91.2917 4.1004 16.8012 101.8943 55.0894 18.0135 35.0814 77.4973 55.4392 52.5088 10.5321 28.1927 37.3285 6.3493 0.4687 0.2350 1.7384 0.3467 0.4897 1.4081 2.3921 1.9431 1.1918 1.8484 1.1299 1.7645 1.4383 0.6705 0.9805 0.1701 0.2298 0.8080 0.2731 0.0800 2.1814 1.8636 2.1129 0.9309 1.9157 2.9225 3.8093 1.1684 0.7065 2.3954 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2174.99 2187.39 2190.92 2206.08 2206.48 2226.87 2236.09 2260.48 2262.87 2316.21 2344.86 2346.58 2347.21 2353.35 2359.28 2359.66 2362.88 2365.31 2372.98 2378.56 2383.40 2387.88 2391.99 2584.05 2586.63 4528.93 4552.10 4565.74 4567.97 4578.76 4579.83 4580.31 4585.95 4594.72 4607.30 4611.04 4641.77 4645.34 4653.84 4663.54 4671.10 4677.83 4679.12 4684.82 4697.41 4704.18 4715.29 4741.32 4809.32 4842.58 4871.83 5472.80 0.448081 0.465062 0.466006 0.402754 -751.368559 -751.351578 -751.350634 -751.413886 2.121482D-04 MUNgauss RevisionA2.1 retrievium 29-Apr-2021 DUDE CC(C)c1cccc2c1NC[C@H](C2)C3CCCCC3 C11633454 RHF 6-31G(d) (6D,10F) C1 257.214350 |X|Y|Z| 33.131321 16.756423 78.403455 35.176430 16 6 7 15 1 |36.858105| |12.387344|36.858105| |7.559921|12.420495|36.858105| |7.538998|12.491851|7.442653|36.858105| |5.702864|7.507281|6.382042|13.759066|36.858105| |4.169770|4.985081|4.398021|7.875994|13.733494|36.858105| |3.756271|4.418321|3.716213|6.836261|7.983959|13.834485|36.858105| |4.146979|4.976194|3.868657|7.832285|6.868289|7.907197|13.694912|36.858105| |5.640851|7.487065|5.033862|13.533592|7.945536|6.855143|7.936639|13.680244|36.858105| |5.380839|6.645505|4.505540|7.834948|5.167861|4.545608|5.153799|7.833445|13.490593|53.358707| |3.851336|4.426674|3.398012|5.100557|3.933892|3.781717|4.548538|6.797372|7.768505|17.886845|36.858105| |3.356568|3.666775|2.905518|4.443322|3.726902|3.857856|4.989775|7.467942|6.583511|10.393937|12.423771|36.858105| |3.554892|3.680005|2.870378|4.385609|3.691172|3.771247|4.719976|6.663426|6.200335|9.592365|8.916373|17.469376|0.500000| |3.306474|3.745737|3.034519|4.966004|4.438723|5.028649|7.588030|12.543371|7.492344|8.934974|7.750608|12.419753|0.247000|36.858105| |2.662951|2.856937|2.380174|3.285399|2.888199|3.021766|3.756686|4.856535|4.335935|6.713934|7.431375|12.326431|0.245863|7.416242|36.858105| |2.346278|2.471540|2.106550|2.863262|2.639116|2.857859|3.569305|4.252252|3.604648|5.125273|4.846070|7.424343|0.185378|6.349266|12.371888|36.858105| |1.994804|2.087274|1.822202|2.345487|2.185851|2.339489|2.803765|3.198274|2.828859|4.061099|3.721908|4.840725|0.124611|4.280570|7.449036|12.435334|36.858105| |1.941738|1.999281|1.743793|2.185765|2.009726|2.097470|2.445320|2.806718|2.599985|3.859283|3.522922|4.296769|0.115760|3.559300|6.345085|7.513788|12.466786|36.858105| |2.106181|2.183432|1.886509|2.352912|2.109845|2.156495|2.499743|2.957161|2.833107|4.409652|4.218727|4.845652|0.126889|3.716696|7.444162|6.470539|7.584087|12.466809|36.858105| |2.533839|2.635788|2.207600|2.876721|2.508327|2.541839|2.997087|3.729359|3.613393|5.886371|6.133961|7.445292|0.193297|4.843856|12.364847|7.582717|6.478628|7.523010|12.436783|36.858105| |17.531957|8.751077|6.933085|5.484280|4.420643|3.405454|3.113262|3.412263|4.434767|6.136884|3.409502|2.945553|0.085990|2.846539|2.415767|2.129963|1.844822|1.818477|1.983248|2.351713|0.500000| |17.537275|8.704641|5.475985|6.894584|5.135413|4.023519|3.825774|4.402981|5.988227|8.259447|4.311145|3.795239|0.116112|3.597073|2.952010|2.579253|2.166858|2.124544|2.314438|2.839953|0.301436|0.500000| |17.541807|8.759054|6.825638|6.771886|5.999264|4.366946|3.755512|3.910854|4.953059|6.012240|3.334844|3.049318|0.090223|3.100293|2.453463|2.219681|1.893694|1.830629|1.951756|2.315008|0.301043|0.302482|0.500000| |8.918354|17.587068|8.995142|9.026215|5.682291|4.230339|4.020312|4.787030|7.313272|10.781606|5.082048|3.895993|0.106375|3.798325|3.044828|2.556450|2.168040|2.096863|2.337971|2.848798|0.213875|0.211550|0.173734|0.500000| |6.862442|8.822297|17.541072|5.468288|4.706798|3.524609|3.096641|3.266927|4.148527|5.436137|3.110405|2.641416|0.072828|2.680761|2.210955|1.953591|1.712594|1.659466|1.805682|2.095211|0.206650|0.140675|0.166691|0.220014|0.500000| |6.899047|8.699659|17.553360|6.533080|6.611260|4.527881|3.643049|3.606783|4.439183|5.227130|2.992508|2.664347|0.074030|2.830099|2.203125|1.991581|1.727869|1.647929|1.758918|2.039468|0.173373|0.139885|0.204054|0.173956|0.302888|0.500000| |5.484200|8.754247|17.561973|6.874673|6.198201|4.471561|3.800210|3.912518|4.934381|5.945101|3.394270|2.887968|0.077284|3.077324|2.388502|2.111323|1.832841|1.739608|1.882061|2.187350|0.140641|0.122244|0.140190|0.211819|0.301308|0.301269|0.500000| |5.609313|6.967292|7.103570|8.937635|17.729848|8.965249|5.681368|4.950651|5.642515|5.688513|3.281216|3.094329|0.085887|3.550179|2.489124|2.299274|1.946649|1.808281|1.893227|2.212556|0.124898|0.132020|0.176399|0.142939|0.142384|0.238743|0.185488|0.500000| |3.558715|4.073097|3.840962|5.621623|8.901445|17.713582|8.926204|5.628687|4.942434|4.923622|3.130804|3.231932|0.088320|4.101957|2.646145|2.568650|2.148636|1.926038|1.955311|2.255722|0.083280|0.094584|0.106288|0.097216|0.087625|0.114018|0.109093|0.216392|0.500000| |3.117431|3.535241|3.087179|4.930598|5.661801|8.944345|17.687579|8.930619|5.648069|5.684655|3.966145|4.588143|0.120084|7.101017|3.680736|3.699972|2.917784|2.482361|2.473886|2.898948|0.073811|0.088732|0.087270|0.091333|0.073413|0.084949|0.088124|0.124703|0.215123|0.500000| |6.299856|6.850452|4.473204|7.039650|4.749663|4.080878|4.426456|6.119742|9.456921|25.985366|9.318687|6.443360|0.188007|5.306355|4.440364|3.484929|2.809994|2.743169|3.136813|4.177300|0.146181|0.218689|0.136839|0.226854|0.113406|0.106779|0.114519|0.110833|0.092405|0.101859|0.500000| |3.655689|4.009653|3.134684|4.258289|3.346827|3.167856|3.648764|4.972548|5.739637|12.689876|17.623308|8.722856|0.209864|5.555234|6.803711|4.455909|3.610191|3.624310|4.593376|6.896722|0.093022|0.115228|0.087035|0.130755|0.082240|0.076674|0.085783|0.080223|0.074800|0.090495|0.238911|0.500000| |3.423707|4.087439|3.303507|4.687768|3.742572|3.649382|4.375009|6.210219|6.682257|12.524040|17.512512|8.872692|0.174522|7.117158|6.771323|4.551020|3.637737|3.375117|4.036954|5.415947|0.085673|0.101765|0.083471|0.131100|0.084096|0.080364|0.095019|0.087568|0.084944|0.107891|0.184087|0.303835|0.500000| |2.932441|3.390770|2.858921|4.350853|3.990201|4.542224|6.534335|8.892281|6.065589|7.529440|6.779733|8.862760|0.174583|17.480377|7.034989|6.083049|4.352927|3.518264|3.676661|4.552927|0.071583|0.086280|0.076466|0.096875|0.070619|0.073783|0.082649|0.090787|0.106369|0.181202|0.123591|0.139917|0.204279|0.500000| |3.001514|3.271719|2.713821|4.242633|4.035359|4.783096|7.198496|8.978086|5.733388|6.786374|5.587245|8.790351|0.218098|17.584661|6.595410|6.937993|4.524736|3.629842|3.577049|4.468900|0.072184|0.090866|0.080263|0.089984|0.067025|0.071982|0.075749|0.091733|0.113082|0.214984|0.120989|0.123439|0.142385|0.304194|0.500000| |2.511971|2.761728|2.347273|3.157615|2.792851|2.923906|3.607740|4.574628|4.103823|6.312052|6.979410|8.883025|0.174368|6.717535|17.446678|8.909562|6.823698|5.666243|6.815227|8.889686|0.063826|0.075641|0.064210|0.082576|0.060671|0.059994|0.066576|0.067198|0.071539|0.098730|0.112456|0.175129|0.208596|0.207668|0.159173|0.500000| |2.322677|2.482994|2.136795|2.944430|2.778883|3.105817|3.997992|4.618554|3.697112|4.994343|4.542903|6.776895|0.163229|7.186000|8.775714|17.574421|8.896920|5.505723|4.854784|5.503224|0.058164|0.069946|0.061653|0.070455|0.054507|0.056450|0.060034|0.066821|0.077945|0.120041|0.092351|0.111049|0.122849|0.203463|0.239203|0.214908|0.500000| |2.407060|2.474441|2.093571|2.860163|2.648859|2.863162|3.537686|4.154071|3.556226|5.000832|4.495818|6.868664|0.201222|5.845790|8.834160|17.476555|8.847751|6.763359|5.671206|6.812431|0.060471|0.074524|0.063738|0.070250|0.053959|0.055430|0.057526|0.064296|0.071696|0.101513|0.097473|0.116738|0.111934|0.143045|0.189149|0.174236|0.303589|0.500000| |1.917536|2.036058|1.796975|2.282677|2.132289|2.282591|2.726130|3.090855|2.739642|3.929496|3.616411|4.471446|0.110180|4.095074|6.719872|8.855598|17.493190|8.868007|6.827359|5.686181|0.049453|0.057180|0.050462|0.059060|0.046956|0.047167|0.050721|0.052875|0.058404|0.078962|0.074409|0.096832|0.102567|0.122471|0.116343|0.201190|0.216578|0.173749|0.500000| |1.860941|1.932374|1.703294|2.172568|2.062014|2.229595|2.650776|2.925882|2.569051|3.598048|3.163497|4.039478|0.107585|3.790370|5.458801|8.839036|17.529615|8.814699|5.507909|4.852244|0.047841|0.055896|0.049626|0.055103|0.044453|0.045289|0.047524|0.051374|0.057677|0.078018|0.069722|0.084700|0.085718|0.106301|0.115801|0.140136|0.215055|0.215233|0.303554|0.500000| |1.752675|1.803865|1.595635|1.952966|1.811856|1.888216|2.170478|2.442726|2.279211|3.354853|2.986449|3.484290|0.093620|3.006086|4.778493|5.479007|8.814055|17.530504|8.813591|5.482466|0.045955|0.052766|0.046089|0.052480|0.042399|0.042010|0.044351|0.045716|0.048644|0.061460|0.066377|0.085527|0.081087|0.083998|0.085068|0.126898|0.123620|0.138995|0.215042|0.211304|0.500000| |1.960298|1.984197|1.723381|2.162466|1.993455|2.076005|2.404017|2.740909|2.552314|3.767169|3.346536|4.117887|0.117490|3.408827|5.590043|6.762344|8.856114|17.493538|8.857610|6.772739|0.050975|0.060100|0.051580|0.057378|0.045603|0.045487|0.047331|0.049967|0.053071|0.067662|0.075827|0.096077|0.086559|0.090544|0.098565|0.131158|0.139570|0.198826|0.173858|0.214563|0.303211|0.500000| |2.020949|2.129638|1.861740|2.290092|2.058656|2.104877|2.433484|2.862937|2.744034|4.259602|4.092805|4.476283|0.111835|3.574834|6.717403|5.682208|6.825795|8.864947|17.494447|8.852377|0.053063|0.060842|0.051954|0.063728|0.049566|0.048028|0.052142|0.051428|0.053145|0.067021|0.082576|0.122303|0.114886|0.102387|0.093825|0.200938|0.127295|0.131354|0.201348|0.139827|0.214937|0.173844|0.500000| |2.022357|2.067318|1.795594|2.182831|1.955945|1.974998|2.245160|2.624831|2.574703|4.032388|3.712278|4.044826|0.110123|3.161745|5.456089|4.847360|5.507713|8.813825|17.529509|8.838087|0.053514|0.061806|0.052002|0.061627|0.048215|0.046548|0.049466|0.049250|0.049993|0.061315|0.081574|0.115922|0.097767|0.085928|0.084678|0.139980|0.106842|0.126853|0.139845|0.123280|0.211245|0.214612|0.303521|0.500000| |2.620670|2.646656|2.196767|2.872668|2.509656|2.531812|2.956502|3.641404|3.562916|5.737522|5.526523|6.883974|0.211936|4.566037|8.840870|6.827995|5.691171|6.787693|8.856468|17.479328|0.067438|0.083203|0.066796|0.078483|0.058002|0.056810|0.059589|0.061703|0.062524|0.079170|0.118387|0.172611|0.128463|0.113427|0.121476|0.174117|0.139687|0.201006|0.131652|0.127257|0.139314|0.199778|0.173783|0.215179|0.500000| |2.664355|2.791953|2.328383|2.969954|2.533517|2.507304|2.900879|3.643455|3.713387|6.413125|6.889533|6.801852|0.172829|4.475465|8.755476|5.498713|4.854044|5.508683|8.897072|17.568950|0.069427|0.082832|0.066441|0.085979|0.061952|0.058949|0.064086|0.062321|0.061494|0.076370|0.127405|0.250275|0.169352|0.118354|0.110060|0.213638|0.122898|0.139478|0.127164|0.106851|0.123631|0.139801|0.216112|0.215355|0.303712|0.500000| 751.355906 -4652.667452 1808.421502 -109.990498 -2202.880543 1451.063889 -751.816653 2.000613 3D3A3FFFFFFFFFF6 426DECD5FA957FFA 41FAF98ACC3EA5D7 41950C5070000001 404B000000000001 427C802FA04F8000