Version2.4 2021-04-27T11:02:22Z 10.1021/jm300687e Gaussian16 RevisionB.01 RPOIRIER 13-Sep-2018 #N HF/6-31G(d) OPT=(MaxStep=1,RFO,RFO,RFO) FREQ IOp(6/10=2,6/11=2,6/12 DUDE Cc1ccc(cc1Br)c2nnc(o2)C C62152479 RHF 6-31G(d) (6D,7F) Cc1ccc(cc1Br)c2nnc(o2)C C01[X(C10H9Br1N2O1)] 63 C1 243 Cc1nnc(o1)c1ccc(c(c1)Br)C Cc1nnc(o1)c1ccc(c(c1)Br)C Cc1oc(nn1)c2ccc(C)c(Br)c2 InChIKey=YVRIRPCDGIOJTL-UHFFFAOYSA-N InChI=1S/C10H9BrN2O/c1-6-3-4-8(5-9(6)11)10-13-12-7(2)14-10/h3-5H,1-2H3 InChI=1/C10H9BrN2O/c1-6-3-4-8(5-9(6)11)10-13-12-7(2)14-10/h3-5H,1-2H3 Cc1ccc(cc1Br)c2nnc(o2)C C01[X(C10H9Br1N2O1)] 63 C01 243 Cc1nnc(o1)c1ccc(c(c1)Br)C Cc1nnc(o1)[C]1[CH][CH][C]([C]([CH]1)Br)C C[C]1[CH][CH][C]([CH][C]1Br)c2oc(C)nn2 InChIKey=YVRIRPCDGIOJTL-UHFFFAOYSA-N InChI=1S/C10H9BrN2O/c1-6-3-4-8(5-9(6)11)10-13-12-7(2)14-10/h3-5H,1-2H3 InChI=1/C10H9BrN2O/c1-6-3-4-8(5-9(6)11)10-13-12-7(2)14-10/h3-5H,1-2H3 1118.7047351648 -3137.5658778 1-A 4777.1475 63 180 243 |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| -490.07138 -64.48264 -58.62191 -58.62008 -58.61994 -20.66270 -15.59184 -15.59118 -11.34624 -11.34430 -11.30535 -11.27201 -11.27049 -11.26434 -11.25576 -11.25351 -11.25086 -11.23546 -9.73063 -7.47970 -7.47102 -7.47098 -3.21863 -3.21442 -3.21436 -3.20427 -3.20426 -1.54044 -1.31330 -1.20144 -1.15695 -1.08354 -1.06735 -1.01039 -0.98912 -0.95824 -0.88629 -0.85568 -0.81680 -0.80186 -0.73795 -0.70493 -0.67642 -0.66970 -0.64914 -0.60640 -0.60098 -0.59866 -0.59399 -0.58262 -0.57658 -0.55594 -0.53027 -0.52600 -0.49518 -0.48955 -0.48858 -0.45068 -0.44941 -0.41755 -0.40362 -0.34681 -0.32364 |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|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|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| 0.08593 0.11965 0.16632 0.18626 0.23976 0.24334 0.24649 0.26616 0.28385 0.29374 0.31585 0.31728 0.31888 0.33112 0.36334 0.36845 0.37585 0.39610 0.40893 0.42200 0.44666 0.47557 0.47798 0.49256 0.53722 0.54325 0.56743 0.63210 0.64239 0.64881 0.65786 0.65853 0.66780 0.68981 0.71010 0.72190 0.72494 0.73660 0.74306 0.74738 0.76167 0.77740 0.79135 0.79141 0.80743 0.81131 0.82267 0.83031 0.84318 0.86428 0.88207 0.91165 0.93576 0.94452 0.95319 0.96695 0.97332 0.99109 0.99606 1.00526 1.02549 1.03198 1.03843 1.06346 1.06691 1.07994 1.10405 1.11286 1.12470 1.13019 1.15525 1.15651 1.16417 1.17458 1.18597 1.19680 1.21296 1.22343 1.24725 1.27472 1.28500 1.28713 1.32852 1.39266 1.41645 1.44892 1.46214 1.48015 1.49804 1.50306 1.51066 1.55976 1.61459 1.61880 1.63445 1.64165 1.65418 1.67530 1.69848 1.71732 1.72426 1.74578 1.78772 1.79743 1.82700 1.85859 1.85902 1.86889 1.90536 2.03634 2.07078 2.07399 2.08534 2.12321 2.13802 2.14632 2.17257 2.17779 2.22473 2.23037 2.25835 2.27719 2.30694 2.34358 2.36420 2.42308 2.42510 2.44923 2.45580 2.48085 2.48749 2.52042 2.52445 2.53956 2.55227 2.61575 2.62030 2.62363 2.66868 2.68503 2.69639 2.71330 2.74637 2.77098 2.83029 2.86098 2.90785 2.92412 2.94943 2.97175 2.99496 3.04695 3.05124 3.08216 3.11533 3.15578 3.17450 3.22983 3.27630 3.30845 3.40771 3.44317 3.51736 3.69149 3.81120 4.25596 4.48669 4.50317 4.51758 4.52567 4.58527 4.63872 4.69198 4.73091 4.82056 4.88811 4.98850 5.17412 9.29432 74.87132

11.14488 1.3909 -1.4027 -0.0017 1.9754 |XX|YY|ZZ|XY|XZ|YZ| -95.7913 -88.6300 -95.4036 20.8804 0.0076 -0.0041

|XX|YY|ZZ|XY|XZ|YZ| -2.5163 4.6449 -2.1286 20.8804 0.0076 -0.0041

|XXX|YYY|ZZZ|XYY|XXY|XXZ|XZZ|YZZ|YYZ|XYZ| 101.3062 -42.7835 0.0038 34.3498 -80.9535 -0.0347 19.8343 -21.3836 -0.0072 0.0085

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298.150 1.00000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 6 6 6 6 6 6 6 35 6 7 7 6 8 6 1 1 1 1 1 1 1 1 1 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 78.91834 12.00000 14.00307 14.00307 12.00000 15.99491 12.00000 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783

1699.28367 7126.88556 8804.08964 0.99840 0.05652 0.00000 -0.05652 0.99840 0.00000 -0.00000 -0.00000 1.00000 1 0.05097 0.01215 0.00984 1.06206 0.25323 0.20499 55.04 114.89 121.50 213.16 224.43 249.45 301.83 315.74 383.50 437.52 442.72 532.96 590.10 639.00 710.80 790.72 905.42 968.26 1068.77 1071.87 1085.93 1141.82 1190.56 1287.16 1365.57 1514.55 1558.45 1562.00 1591.73 1604.53 1641.67 1644.56 1685.84 1690.36 1697.90 1768.98 1792.33 1881.07 1918.66 2007.44 2050.86 2171.11 2225.88 2259.99 2264.78 2328.02 2338.84 2348.69 2351.07 2401.73 2517.73 2590.04 2638.54 2654.83 4630.39 4641.36 4717.49 4729.16 4744.79 4797.81 4856.02 4904.53 4920.06 0.186608 0.198547 0.199491 0.146452 -3137.379270 -3137.367331 -3137.366387 -3137.419425 1.778903D-04 MUNgauss RevisionA2.1 retrievium 27-Apr-2021 DUDE Cc1ccc(cc1Br)c2nnc(o2)C C62152479 RHF 6-31G(d) (6D,10F) C1 251.989824 |X|Y|Z| 61.040548 31.138581 9.057816

25.821427 11 6 7 8 8 2 1

|36.858105| |12.635606|36.858105| |7.557826|13.673946|36.858105| |5.011338|7.856421|13.808653|36.858105| |4.414106|6.783755|7.951439|13.710551|36.858105| |4.988712|7.848971|6.906774|7.943779|13.737592|36.858105| |7.496815|13.706634|8.033660|6.920378|7.963250|13.788752|36.858105| |5.997983|6.651496|4.595114|4.092519|4.612690|6.748584|10.012464|2539.412838| |3.295149|4.457416|5.100315|7.714700|12.997665|7.680625|5.091248|122.447238|36.858105| |2.871171|3.696280|4.401001|6.454666|7.732493|5.173618|3.927292|99.654786|15.023047|53.358707| |2.423326|2.995730|3.370940|4.444031|5.340354|4.176872|3.250869|88.414954|8.970235|18.781906|53.358707| |2.448963|3.034515|3.264186|4.175104|5.434013|4.593880|3.450477|96.122499|9.059172|12.215189|20.486971|36.858105| |2.903562|3.750466|3.950031|5.171254|7.847850|6.710982|4.514457|120.038053|14.196781|11.988769|11.989194|14.175226|73.516695| |2.118394|2.534462|2.640821|3.180812|3.940853|3.646235|2.886094|85.829487|5.411031|7.226629|10.428415|12.824849|13.890679|36.858105| |17.568038|8.861410|5.884764|4.293967|3.954994|4.567820|6.657403|211.313347|3.043628|3.616578|3.106054|2.326560|4.879995|2.039910|0.500000| |17.568827|8.860936|5.883956|4.293470|3.954665|4.567637|6.657505|211.348813|3.043398|3.616218|3.105828|2.326458|4.879856|2.039865|0.302952|0.500000| |17.597764|8.890385|7.315616|4.783347|3.972846|4.168679|5.564703|152.334172|3.057170|3.744229|3.151444|2.294978|4.728030|1.984574|0.301094|0.301092|0.500000| |7.046404|8.938430|17.723330|8.976820|5.660337|4.970007|5.689690|129.784945|4.150346|5.205383|4.083480|2.849731|5.872293|2.349754|0.153028|0.153007|0.226785|0.500000| |4.091016|5.610226|8.917121|17.748837|8.927014|5.654308|4.979028|113.167424|7.142703|9.779999|6.433788|4.143213|8.463601|3.133915|0.099506|0.099495|0.113872|0.215976|0.500000| |4.080122|5.620222|4.974002|5.644327|8.896455|17.773066|8.950079|223.704053|7.046120|6.528600|5.694797|4.939160|13.450641|4.068060|0.107838|0.107836|0.095991|0.107888|0.124160|0.500000| |2.092571|2.485978|2.548428|3.013935|3.732291|3.577446|2.858250|86.907440|4.864234|6.250892|8.162665|8.973745|12.337751|17.572790|0.055763|0.056737|0.054185|0.062952|0.081372|0.113089|0.500000| |2.092535|2.485910|2.548325|3.013791|3.732167|3.577414|2.858209|86.908182|4.864123|6.250965|8.162993|8.973731|12.336766|17.572765|0.056737|0.055762|0.054183|0.062949|0.081367|0.113092|0.301342|0.500000| |1.932187|2.277609|2.401418|2.868753|3.398134|3.095328|2.527869|75.536097|4.538131|6.561150|9.836444|9.064586|10.204686|17.636101|0.051689|0.051687|0.050877|0.060413|0.080484|0.092929|0.299607|0.299612|0.500000| 3136.514537 -9713.579158 2484.847240 -166.266678 -4258.484059 1118.704816 -3139.779243 2.001041 4037FFFFFFFFFFE9 42313B2ADF8FFFFD 41C1812F9E08207F 40B2D00000000000 37B16C2614EA0800 41BC87FC50000001