Version2.4
2021-05-06T06:16:49Z
10.1021/jm300687e
Gaussian16
RevisionB.01
RPOIRIER
17-Apr-2019
#N HF/6-31G(d) OPT=(MaxStep=1,RFO) FREQ IOp(6/10=2,6/11=2,6/12=2)
DUDE c1nc(c2c3c(sc2n1)CCCCC3)N4CCC[C@H](C4)C(=O)N C08346183
RHF
6-31G(d)
(6D,7F)
c1nc(c2c3c(sc2n1)CCCCC3)N4CCC[C@H](C4)C(=O)N
C01[X(C17H22N4O1S1)]
129
C1
393
NC(=O)[C@@H]1CCCN(C1)c1ncnc2c1c1CCCCCc1s2
NC(=O)[C@@H]1CCCN(C1)c1ncnc2c1c1CCCCCc1s2
NC(=O)[C@@H]1CCCN(C1)c2ncnc3sc4CCCCCc4c23
InChIKey=PNDDYNOUMRBIDD-LLVKDONJSA-N
InChI=1S/C17H22N4OS/c18-15(22)11-5-4-8-21(9-11)16-14-12-6-2-1-3-7-13(12)23-17(14)20-10-19-16/h10-11H,1-9H2,(H2,18,22)/t11-/m1/s1
InChI=1/C17H22N4OS/c18-15(22)11-5-4-8-21(9-11)16-14-12-6-2-1-3-7-13(12)23-17(14)20-10-19-16/h10-11H,1-9H2,(H2,18,22)/t11-/m1/s1/f/h18H2
c1nc(c2c3c(sc2n1)CCCCC3)N4CCC[C@H](C4)C(=O)N
C01[X(C17H22N4O1S1)]
129
C01
393
NC(=O)[C@@H]1CCCN(C1)c1ncnc2c1c1CCCCCc1s2
NC(=O)[C@@H]1CCC[N@@](C1)[C]1[N][CH][N][C]2[C]1[C]1=C(S2)CCCCC1
NC(=O)[C@@H]1CCCN(C1)[C]2[N][CH][N][C]3SC4=C(CCCCC4)[C]23
InChIKey=PNDDYNOUMRBIDD-LLVKDONJSA-N
InChI=1S/C17H22N4OS/c18-15(22)11-5-4-8-21(9-11)16-14-12-6-2-1-3-7-13(12)23-17(14)20-10-19-16/h10-11H,1-9H2,(H2,18,22)/t11-/m1/s1
InChI=1/C17H22N4OS/c18-15(22)11-5-4-8-21(9-11)16-14-12-6-2-1-3-7-13(12)23-17(14)20-10-19-16/h10-11H,1-9H2,(H2,18,22)/t11-/m1/s1/f/h18H2
2152.7369206199
-1346.7733568
1-A
8115.9941
88
305
393
|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|
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|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|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|
0.11141 0.12738 0.17493 0.19357 0.20019 0.20212 0.22245 0.23890 0.24683 0.25244 0.26666 0.27489 0.27661 0.28228 0.28920 0.29547 0.30036 0.30266 0.30703 0.31510 0.31745 0.32036 0.33076 0.33724 0.34359 0.34691 0.35821 0.36065 0.36644 0.37222 0.38110 0.38775 0.39713 0.40436 0.41548 0.42436 0.43375 0.44216 0.44685 0.45188 0.45726 0.46980 0.47766 0.48626 0.49482 0.50918 0.52936 0.54009 0.54864 0.56257 0.56621 0.59190 0.60704 0.62100 0.66198 0.68007 0.68842 0.70601 0.71744 0.72582 0.73098 0.73811 0.75238 0.75375 0.76235 0.76866 0.77696 0.78964 0.80072 0.80833 0.81382 0.81719 0.83608 0.85097 0.86097 0.87136 0.87959 0.88047 0.88479 0.89927 0.90379 0.91620 0.93413 0.93426 0.94562 0.95043 0.95846 0.97073 0.97668 0.99070 0.99266 1.00098 1.00900 1.01537 1.02208 1.02904 1.03810 1.04077 1.04883 1.05552 1.06494 1.07615 1.07705 1.08848 1.10583 1.10991 1.11254 1.12120 1.12204 1.13059 1.13622 1.14085 1.14918 1.15332 1.16202 1.16399 1.16776 1.17676 1.18445 1.18495 1.19305 1.19777 1.20147 1.20955 1.21268 1.22105 1.23199 1.23552 1.24524 1.25183 1.25477 1.26016 1.27063 1.27644 1.28480 1.29465 1.30652 1.31013 1.32650 1.33730 1.35244 1.36176 1.37111 1.38479 1.40855 1.41453 1.41802 1.44789 1.45343 1.47250 1.48725 1.49967 1.51609 1.53297 1.55432 1.56730 1.57255 1.60410 1.61916 1.63420 1.66144 1.66834 1.69828 1.70747 1.72285 1.73147 1.75500 1.76772 1.77898 1.78298 1.79911 1.80899 1.83701 1.84658 1.85968 1.86335 1.87084 1.90297 1.90598 1.93568 1.97001 1.98094 2.00058 2.00377 2.03603 2.04194 2.05145 2.05888 2.06500 2.08705 2.10011 2.10529 2.12026 2.12468 2.12836 2.15891 2.16436 2.17128 2.18273 2.18581 2.20871 2.21976 2.22966 2.23901 2.24131 2.25706 2.28034 2.29108 2.29767 2.32209 2.32850 2.34809 2.35729 2.36268 2.38070 2.39172 2.42830 2.44284 2.44853 2.45576 2.46843 2.48256 2.50364 2.50783 2.52877 2.53805 2.54979 2.56769 2.57429 2.59661 2.60916 2.61610 2.62700 2.64219 2.64963 2.65572 2.66426 2.67782 2.69496 2.71539 2.72335 2.72917 2.73500 2.74877 2.75739 2.77021 2.78924 2.79902 2.82146 2.82158 2.84394 2.86872 2.87976 2.89910 2.90800 2.91752 2.94457 2.96233 2.96943 2.98393 2.99812 3.02247 3.03991 3.05968 3.09049 3.10823 3.11545 3.12483 3.14291 3.16514 3.19305 3.20654 3.24110 3.26180 3.34687 3.37599 3.41168 3.41841 3.44766 3.48960 3.66920 3.84372 4.24005 4.37462 4.48606 4.51282 4.53767 4.57058 4.61009 4.62551 4.64588 4.68901 4.71395 4.73161 4.76239 4.79051 4.81358 4.87338 4.89609 4.93931 4.97810 5.00860 5.05396 5.11832 5.17232
11.15358
-2.1866 -5.0167 3.8626
6.6984
|XX|YY|ZZ|XY|XZ|YZ|
-141.9755 -136.5841 -153.5837 -1.3347 -10.1840 0.4137
|XX|YY|ZZ|XY|XZ|YZ|
2.0722 7.4637 -9.5359 -1.3347 -10.1840 0.4137
|XXX|YYY|ZZZ|XYY|XXY|XXZ|XZZ|YZZ|YYZ|XYZ|
-68.1952 -47.6836 19.4532 -59.8517 -82.2813 44.7206 14.2407 -1.7560 -2.3950 5.1734
|XXXX|YYYY|ZZZZ|XXXY|XXXZ|YYYX|YYYZ|ZZZX|ZZZY|XXYY|XXZZ|YYZZ|XXYZ|YYXZ|ZZXY|
-6184.2096 -3543.1234 -1011.5247 60.3701 -100.8140 146.6327 47.9508 -46.7386 11.4147 -1503.9765 -1315.7196 -761.9191 47.3979 54.5051 -4.7531
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330.15143
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 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129
|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|
16.6616 30.0775 40.9340 69.1145 79.6055 103.5661 130.3350 143.0250 178.1282 205.2790 229.9022 239.1226 244.0740 262.7511 284.4069 289.1375 300.4916 320.8778 329.2363 353.2181 386.9029 393.1943 425.0589 453.0721 498.0660 516.1818 526.5992 543.2674 563.1561 584.5501 602.1731 610.7542 615.1583 671.5016 713.3392 746.6484 749.0521 804.6260 820.9496 845.2069 873.8933 879.2094 896.8039 917.1267 931.8946 949.0305 963.3860 982.0846 1013.8064 1019.7722 1050.5158 1052.3113 1068.7888 1073.9856 1091.7050 1109.5401 1132.0332 1133.9651 1156.9997 1178.6733 1189.7326 1209.1187 1214.7859 1237.5780 1254.3839 1261.3936 1282.9077 1286.6854 1303.1497 1331.5883 1348.6645 1364.7894 1377.1445 1390.2715 1401.0511 1407.4946 1415.5790 1426.3134 1426.9087 1464.2948 1480.4116 1504.1576 1506.2517 1512.4178 1520.3229 1525.4126 1530.6329 1533.6784 1544.3199 1548.1207 1559.2183 1586.0961 1609.9875 1631.6896 1632.4535 1633.2990 1642.6301 1644.6455 1650.0562 1651.8809 1658.9398 1670.2391 1740.1570 1762.5211 1785.3417 1797.0261 1968.5347 3188.7930 3191.7512 3193.5313 3197.5281 3203.0563 3205.0545 3209.6994 3213.8225 3214.9548 3217.5082 3223.4316 3234.2420 3242.2006 3242.8462 3252.4064 3256.3062 3297.2552 3303.6601 3318.6695 3394.3960 3836.9641 3968.0553
5.4395 5.2322 4.9519 4.0425 3.5589 3.9593 3.6963 3.2886 3.9164 3.4230 1.2946 5.7128 2.7736 2.6418 4.4625 2.3603 2.6946 4.5400 3.4754 3.0952 3.0596 3.4978 4.6007 2.6244 6.8387 3.2532 3.5035 2.3604 2.4022 3.9526 3.0036 1.4667 2.7168 4.2286 3.9049 6.4159 4.1617 2.4012 3.8486 3.0081 2.9030 2.8135 3.7291 2.4974 3.8281 1.5204 2.4263 2.6911 2.9850 2.2857 1.8169 2.2477 2.2714 2.4871 1.9925 1.4730 2.2541 1.9698 2.0869 1.9162 2.4328 2.0599 2.5089 3.8325 3.0319 3.1764 1.9096 1.2240 2.1468 1.6480 1.6592 1.6741 1.5524 1.9267 1.7250 1.3217 1.4854 1.1772 1.2284 1.3917 2.1986 1.7163 1.4686 1.5688 1.5306 1.5278 1.5197 1.5578 1.4593 1.8961 1.7482 1.9404 2.8302 1.0920 1.0947 1.0881 1.1021 1.1212 1.0877 1.0920 1.1000 1.0976 8.3035 7.2002 7.7177 1.2346 9.3008 1.0619 1.0715 1.0696 1.0734 1.0613 1.0666 1.0648 1.0698 1.0776 1.0994 1.0806 1.0940 1.1025 1.1007 1.1032 1.1030 1.0903 1.0948 1.0947 1.0931 1.0472 1.1052
0.0009 0.0028 0.0049 0.0114 0.0133 0.0250 0.0370 0.0396 0.0732 0.0850 0.0403 0.1925 0.0974 0.1075 0.2127 0.1163 0.1434 0.2754 0.2220 0.2275 0.2698 0.3186 0.4897 0.3174 0.9995 0.5107 0.5724 0.4105 0.4489 0.7957 0.6417 0.3223 0.6057 1.1234 1.1707 2.1074 1.3758 0.9159 1.5282 1.2661 1.3062 1.2814 1.7671 1.2377 1.9587 0.8068 1.3268 1.5293 1.8076 1.4005 1.1814 1.4665 1.5287 1.6902 1.3992 1.0684 1.7020 1.4924 1.6460 1.5685 2.0289 1.7744 2.1814 3.4584 2.8108 2.9778 1.8518 1.1939 2.1480 1.7217 1.7781 1.8373 1.7346 2.1941 1.9950 1.5426 1.7537 1.4111 1.4736 1.7581 2.8390 2.2879 1.9631 2.1142 2.0844 2.0946 2.0977 2.1589 2.0505 2.6774 2.5042 2.8761 4.3223 1.7130 1.7188 1.7102 1.7520 1.7867 1.7449 1.7556 1.7836 1.8040 14.8145 13.1784 14.4938 2.3491 21.2352 6.3620 6.4311 6.4270 6.4661 6.4150 6.4551 6.4630 6.5102 6.5625 6.7056 6.6151 6.7423 6.8283 6.8196 6.8760 6.8911 6.9839 7.0403 7.1034 7.4204 9.0839 10.2531
12.4628 0.0939 0.4004 0.3192 0.1380 0.7537 0.5360 6.8588 1.7509 9.0640 236.1428 11.4050 3.4710 2.3358 2.1416 0.7512 0.2736 4.2837 2.1397 5.2539 0.4380 1.6158 0.7760 6.1410 0.4939 2.8243 0.8021 3.4443 3.6558 2.9324 10.9558 19.4004 4.3860 25.0585 3.0376 2.4097 1.8779 7.6657 10.5532 3.5855 11.7736 0.9185 11.5311 7.2769 5.9376 9.5337 2.4032 8.4605 10.5399 4.5993 2.5976 5.2487 13.8109 49.5045 4.8538 1.5792 2.9057 4.1622 42.5877 9.7000 6.1299 7.3746 12.1749 30.0087 18.6448 1.4068 3.4496 2.4047 23.5786 2.1744 5.5498 99.8164 8.0469 12.3086 36.8420 6.0601 31.2422 7.8691 0.7985 6.8725 22.5840 49.3307 21.1119 17.4791 9.0902 20.4480 1.1939 1.4649 5.7638 1.3107 34.6391 223.2318 213.6603 2.9871 0.8784 1.0388 9.2683 6.1334 11.2981 3.0858 0.9597 8.3261 229.8533 254.1918 86.9896 130.0778 347.7587 20.3333 55.8706 0.3267 23.1933 26.7685 41.3346 40.9686 55.3090 7.7937 18.2044 31.6152 42.1798 56.6589 51.8296 105.8563 73.5879 9.4165 28.4725 23.2532 42.3892 64.7459 49.9082
1.4670 1.1024 2.2805 1.2518 0.8983 0.5636 0.3965 0.5343 0.5114 0.9113 0.7612 0.3431 0.6859 1.2819 1.4990 1.3030 1.3769 3.6384 1.6024 0.8358 0.4761 0.9430 3.6827 1.8805 3.5590 1.0879 1.1465 2.7091 0.7166 8.3310 3.1510 2.3596 1.7367 5.4799 2.6780 1.1543 0.7670 1.9896 2.9229 2.9006 8.2876 3.0034 1.9569 2.7680 0.3813 2.2847 5.1400 4.6819 4.6476 3.1386 1.6512 1.5494 4.0405 7.7250 8.7762 2.1444 7.0764 7.7737 4.4641 6.0070 4.0358 5.9555 3.3198 30.4925 15.8186 36.4978 10.9444 1.6710 7.0889 13.2255 11.0496 27.9872 12.2695 19.3279 10.1995 15.9554 15.0896 13.8092 6.4671 7.3595 7.3782 6.4818 4.4440 6.8732 6.6877 2.8635 3.2876 4.0193 0.9622 15.8463 6.6795 1.7445 16.6284 15.9262 35.1547 23.1906 17.2004 10.9788 2.5407 7.3077 2.4434 4.7629 144.9768 31.5247 75.1032 3.4218 4.3447 43.2639 43.6459 125.5253 52.5965 41.9695 67.6315 72.9540 144.4566 237.4393 75.0360 17.5441 86.0545 73.6398 173.5295 58.4043 63.8149 58.8855 63.2088 44.4995 177.3263 107.7398 49.2606
0.7495 0.7498 0.7470 0.6568 0.7452 0.7093 0.6532 0.7352 0.6796 0.6422 0.3769 0.7381 0.4069 0.3728 0.2410 0.2182 0.2160 0.2774 0.7446 0.1292 0.6253 0.6007 0.5886 0.3232 0.2978 0.5864 0.3152 0.7245 0.7227 0.1040 0.1134 0.3474 0.7025 0.2363 0.6232 0.6975 0.3575 0.2493 0.0709 0.1408 0.0893 0.4659 0.5586 0.4139 0.2829 0.2884 0.7207 0.2026 0.7500 0.6340 0.5028 0.5587 0.1854 0.6360 0.2311 0.7062 0.4501 0.7471 0.7454 0.7391 0.1171 0.3867 0.6828 0.3226 0.7100 0.3632 0.4467 0.1643 0.3039 0.1418 0.2730 0.2218 0.2267 0.1966 0.7079 0.7492 0.5960 0.7455 0.7166 0.7302 0.4954 0.2756 0.7348 0.1541 0.2419 0.5165 0.5514 0.6267 0.2163 0.4297 0.6708 0.4695 0.3158 0.7486 0.6064 0.7090 0.7058 0.7488 0.7039 0.7001 0.0695 0.7093 0.4832 0.2541 0.1955 0.7496 0.3956 0.4592 0.6724 0.1827 0.3138 0.7307 0.6776 0.1103 0.0458 0.1632 0.6224 0.2780 0.2725 0.4878 0.3275 0.6498 0.6484 0.3050 0.4100 0.3063 0.2922 0.1694 0.7115
0.8568 0.8570 0.8552 0.7929 0.8540 0.8299 0.7902 0.8474 0.8092 0.7821 0.5474 0.8493 0.5785 0.5431 0.3884 0.3583 0.3552 0.4343 0.8536 0.2289 0.7695 0.7505 0.7411 0.4885 0.4589 0.7393 0.4793 0.8403 0.8390 0.1883 0.2037 0.5157 0.8253 0.3822 0.7679 0.8218 0.5267 0.3991 0.1324 0.2469 0.1639 0.6357 0.7168 0.5854 0.4410 0.4477 0.8377 0.3369 0.8571 0.7760 0.6692 0.7168 0.3128 0.7775 0.3755 0.8278 0.6208 0.8553 0.8542 0.8500 0.2096 0.5577 0.8115 0.4879 0.8304 0.5328 0.6175 0.2823 0.4661 0.2484 0.4289 0.3631 0.3696 0.3286 0.8290 0.8566 0.7469 0.8542 0.8349 0.8441 0.6626 0.4321 0.8471 0.2671 0.3896 0.6812 0.7108 0.7705 0.3557 0.6011 0.8029 0.6390 0.4801 0.8562 0.7549 0.8297 0.8275 0.8564 0.8262 0.8236 0.1300 0.8300 0.6515 0.4053 0.3270 0.8569 0.5669 0.6294 0.8041 0.3089 0.4777 0.8444 0.8078 0.1987 0.0877 0.2806 0.7672 0.4351 0.4283 0.6557 0.4934 0.7877 0.7867 0.4674 0.5816 0.4689 0.4523 0.2897 0.8314
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 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45
6 7 6 6 6 6 16 6 7 6 6 6 6 6 7 6 6 6 6 1 6 6 8 7 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
12.00000 14.00307 12.00000 12.00000 12.00000 12.00000 31.97207 12.00000 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 14.00307 12.00000 12.00000 12.00000 12.00000 1.00783 12.00000 12.00000 15.99491 14.00307 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783
5804.8852 9495.0677 13162.7127
0.99891 -0.04631 -0.00591 0.04629 0.99892 -0.00320 0.00606 0.00292 0.99998
1
0.01492 0.00912 0.00658
0.31090 0.19007 0.13711
23.97 43.27 58.89 99.44 114.53 149.01 187.52 205.78 256.29 295.35 330.78 344.04 351.17 378.04 409.20 416.00 432.34 461.67 473.70 508.20 556.67 565.72 611.56 651.87 716.61 742.67 757.66 781.64 810.26 841.04 866.39 878.74 885.08 966.14 1026.34 1074.26 1077.72 1157.68 1181.16 1216.06 1257.34 1264.99 1290.30 1319.54 1340.79 1365.44 1386.10 1413.00 1458.64 1467.22 1511.46 1514.04 1537.75 1545.23 1570.72 1596.38 1628.74 1631.52 1664.66 1695.85 1711.76 1739.65 1747.81 1780.60 1804.78 1814.86 1845.82 1851.25 1874.94 1915.86 1940.43 1963.63 1981.40 2000.29 2015.80 2025.07 2036.70 2052.15 2053.00 2106.79 2129.98 2164.15 2167.16 2176.03 2187.41 2194.73 2202.24 2206.62 2221.93 2227.40 2243.37 2282.04 2316.41 2347.64 2348.74 2349.95 2363.38 2366.28 2374.06 2376.69 2386.84 2403.10 2503.70 2535.87 2568.71 2585.52 2832.28 4587.96 4592.22 4594.78 4600.53 4608.48 4611.36 4618.04 4623.97 4625.60 4629.28 4637.80 4653.35 4664.80 4665.73 4679.49 4685.10 4744.01 4753.23 4774.83 4883.78 5520.54 5709.15
0.408761
0.427909
0.428853
0.359617
-1346.364596
-1346.345448
-1346.344504
-1346.413740
2.322187D-04
MUNgauss
RevisionA2.1
retrievium
06-May-2021
DUDE c1nc(c2c3c(sc2n1)CCCCC3)N4CCC[C@H](C4)C(=O)N C08346183
RHF
6-31G(d)
(6D,10F)
C1
330.151433
|X|Y|Z|
68.272267 52.266991 26.888907
45.780618
20
|36.858105|
|14.373057|53.358707|
|8.367301|19.699420|36.858105|
|7.133378|10.959322|13.473255|36.858105|
|4.630313|6.839627|7.179799|12.969677|36.858105|
|4.122246|5.573517|5.125496|8.184657|14.165325|36.858105|
|4.955540|5.933666|4.886983|7.350140|7.325151|10.846138|388.023441|
|8.640165|9.810852|8.104543|13.697012|8.026866|7.653969|78.256860|36.858105|
|14.598072|11.020127|6.926901|7.874225|5.219441|5.024266|50.465216|14.372957|53.358707|
|3.114990|4.211334|3.685318|4.996929|7.352678|12.597406|48.653660|4.825592|4.975973|36.858105|
|2.706988|3.793792|3.355069|4.242109|6.188093|7.459639|32.960541|3.821369|4.116002|12.437883|36.858105|
|2.565159|3.695519|3.299867|3.983153|5.730105|5.818810|27.127290|3.426592|3.771302|7.404300|12.432099|36.858105|
|2.956686|4.385302|4.072547|4.924897|7.431464|6.353984|29.004918|3.947294|4.269868|6.393377|7.382788|12.425922|36.858105|
|3.638512|5.645237|5.768248|7.236389|12.541471|7.507888|33.258191|5.001954|5.175535|5.979874|6.354189|7.373149|12.415987|36.858105|
|5.379009|11.167575|13.621009|7.730542|5.975629|4.261410|26.813859|5.198171|6.255737|3.303830|3.208735|3.305916|4.147219|5.980569|53.358707|
|4.772644|9.697845|7.879960|5.115893|4.164079|3.259881|21.552604|4.010982|5.270705|2.660994|2.593653|2.704498|3.303635|4.250768|17.733050|36.858105|
|3.463545|6.200405|5.125610|3.929398|3.549655|2.841896|18.224003|3.156419|4.075637|2.426067|2.449524|2.634563|3.197364|3.937152|10.624990|12.492354|36.858105|
|3.072041|5.295203|4.464107|3.619923|3.402390|2.752507|17.386683|2.924823|3.724483|2.393553|2.490781|2.659240|3.114016|3.857924|8.948155|7.554787|12.467371|36.858105|
|3.260490|5.580708|5.127168|4.346993|4.264096|3.323718|20.082463|3.352492|4.083593|2.858409|3.047524|3.240214|3.802990|5.062355|10.547432|6.536935|7.582947|12.386136|36.858105|
|3.091393|5.183577|4.873000|4.378641|4.597811|3.526379|20.451902|3.327655|3.961706|3.077983|3.356822|3.743219|4.563653|6.087323|9.619002|5.774671|6.876752|8.875460|17.538844|0.500000|
|4.304415|7.812259|7.936204|6.131661|5.421231|4.021091|24.719629|4.429933|5.297068|3.239363|3.302834|3.341097|3.955331|5.711884|17.668527|7.858584|6.592068|7.577993|12.456889|0.247599|36.858105|
|2.761659|4.477207|3.894187|3.526393|3.563906|2.945963|18.012538|2.877921|3.542762|2.633912|2.886758|2.998555|3.281298|4.105652|6.825819|4.436257|4.942515|7.602111|12.532128|0.247078|7.611053|36.858105|
|2.755133|4.396152|3.690308|3.339912|3.279151|2.784819|17.594730|2.813841|3.528097|2.485831|2.680289|2.686443|2.869574|3.548925|6.105698|4.037201|4.219312|5.995510|7.975314|0.164565|6.729069|15.878495|73.516695|
|2.362190|3.726973|3.202101|3.020350|3.185715|2.705274|16.314585|2.513830|3.085749|2.514142|2.842375|3.037770|3.237235|3.806768|5.378391|3.577824|4.114882|5.801737|7.829305|0.210165|5.218522|14.058810|15.142435|53.358707|
|17.726294|12.702740|5.901830|5.087407|3.673153|3.374035|28.753450|5.985160|12.759827|2.674131|2.354311|2.242784|2.543251|3.027249|5.943662|4.201818|3.145732|2.791899|2.871107|0.075230|3.629888|2.481354|4.447314|2.915004|0.500000|
|2.960590|3.901886|3.301174|4.349492|5.672156|9.011582|48.754986|4.499311|4.805951|17.546343|8.895530|5.490477|4.706080|4.596366|3.994785|2.410192|2.192255|2.179106|2.571209|0.075265|2.920765|2.422228|4.148475|3.142003|0.071623|0.500000|
|2.922287|3.926736|3.365175|4.407292|6.053197|8.893215|42.402872|4.333113|4.630424|17.503850|8.798649|6.961422|6.261356|5.261002|4.131940|2.510362|2.306928|2.237923|2.607038|0.078565|2.895349|2.381414|3.973638|3.125422|0.070603|0.305078|0.500000|
|2.802626|3.972714|3.553777|4.455353|6.393468|7.096577|32.457433|3.926873|4.224486|8.902650|17.545022|8.810587|6.367918|6.534325|4.677036|2.729264|2.571761|2.679298|3.377513|0.101936|3.705104|3.274873|5.446419|4.346292|0.067417|0.207889|0.173966|0.500000|
|2.380945|3.296052|2.828572|3.453194|4.608173|5.524427|28.126257|3.232922|3.609562|8.885644|17.539849|8.888175|5.473949|4.688240|3.699391|2.261987|2.158359|2.205753|2.642671|0.079872|2.812342|2.564228|4.286852|3.491052|0.058536|0.226041|0.205248|0.304693|0.500000|
|2.365998|3.448972|3.059636|3.540093|4.799432|4.644112|23.188437|3.030695|3.413753|5.482377|8.899283|17.518435|8.843151|6.399117|4.317169|2.627680|2.626756|2.727332|3.362893|0.109198|3.328036|3.212039|5.052172|4.590804|0.057991|0.124062|0.140126|0.223061|0.208432|0.500000|
|2.331641|3.312898|2.876792|3.408258|4.593113|4.860927|24.476027|3.043949|3.431057|6.411940|8.847321|17.520535|8.892729|5.466210|3.893525|2.414710|2.366109|2.358892|2.777954|0.088075|2.837505|2.583999|4.155584|3.591960|0.057388|0.139423|0.191883|0.174681|0.224129|0.304289|0.500000|
|2.684346|4.039799|3.678048|4.134139|5.521982|4.698452|23.784413|3.349607|3.771266|4.710160|5.477352|8.905234|17.528880|8.879721|5.364709|3.268271|3.311655|3.225280|3.859345|0.133592|3.768715|3.312937|5.039413|4.586709|0.065179|0.103637|0.131313|0.138123|0.123987|0.224313|0.209072|0.500000|
|3.045369|4.417986|4.007707|4.938728|7.113109|6.589467|31.021845|4.126078|4.464269|6.578435|6.371328|8.812453|17.544261|8.882884|5.304602|3.178748|3.010533|2.836597|3.324115|0.107173|3.539978|2.854194|4.527063|3.783098|0.072841|0.133307|0.202068|0.146331|0.138219|0.174659|0.222971|0.304940|0.500000|
|3.797676|6.201999|6.515734|7.065342|9.027523|5.725798|29.210771|4.754659|5.142397|4.582704|4.690779|5.493795|8.897459|17.630207|10.285425|5.245303|4.897427|4.552865|5.857903|0.205301|6.436763|4.328456|6.481479|5.365490|0.087917|0.103243|0.118263|0.132945|0.103397|0.140085|0.124055|0.227265|0.206303|0.500000|
|3.329278|5.184832|5.160676|6.016627|8.825460|6.173329|29.303627|4.366562|4.675971|5.314173|6.307862|7.010695|8.837891|17.509590|7.730279|4.078880|3.906492|4.110761|5.841666|0.197810|6.318999|4.961684|7.446621|6.297538|0.078133|0.119688|0.125361|0.203661|0.131946|0.193235|0.140787|0.204811|0.174394|0.305164|0.500000|
|5.052298|10.076235|7.388130|4.972327|3.996702|3.194341|21.608004|4.048739|5.463407|2.607246|2.488603|2.605111|3.211485|3.981450|12.489609|17.634649|8.849090|5.507920|4.899295|0.129291|5.688927|3.578040|5.851366|4.120917|0.125517|0.065554|0.069599|0.071278|0.060539|0.069242|0.065633|0.088245|0.088666|0.136304|0.101926|0.500000|
|4.860515|9.740542|6.818655|4.548964|3.655250|2.968485|20.336419|3.783048|5.196208|2.444340|2.375389|2.422324|2.856735|3.599896|12.268204|17.511229|8.830343|6.776774|5.725779|0.133039|7.058726|4.258879|7.309419|4.593497|0.123644|0.062685|0.063728|0.070011|0.058260|0.065725|0.060418|0.077797|0.076500|0.116330|0.098411|0.303371|0.500000|
|3.256748|5.659503|4.835325|3.914721|3.689728|2.935985|18.365219|3.114783|3.938921|2.531728|2.572868|2.851627|3.568015|4.296394|9.562850|8.887452|17.526994|8.842239|6.792200|0.201734|5.744750|4.521079|6.675127|5.457423|0.081542|0.062668|0.067674|0.073905|0.062690|0.078809|0.071405|0.105869|0.093337|0.155455|0.115297|0.216449|0.173781|0.500000|
|3.149550|5.452152|4.202392|3.308183|2.986057|2.472515|16.247714|2.777054|3.684801|2.143739|2.152764|2.302339|2.734777|3.232723|7.680746|8.890584|17.540780|8.834322|5.509540|0.140254|4.931766|4.098163|6.488732|4.812683|0.082044|0.054426|0.057160|0.062315|0.053445|0.063789|0.058385|0.078882|0.072686|0.107678|0.088786|0.212706|0.215684|0.302448|0.500000|
|2.628239|4.366377|3.620388|3.082785|2.996701|2.482026|15.608633|2.547702|3.246372|2.216165|2.340156|2.538803|2.931438|3.468113|6.702249|5.497118|8.806083|17.535200|8.773924|0.214606|5.503312|6.872266|9.454522|8.316592|0.067191|0.056147|0.058073|0.069374|0.058240|0.073435|0.063252|0.086463|0.073965|0.111827|0.103082|0.123410|0.138911|0.214722|0.210318|0.500000|
|3.042238|5.195650|4.165688|3.356598|3.080595|2.550181|16.565488|2.795938|3.644681|2.220208|2.289615|2.386378|2.723364|3.336532|7.780610|6.776428|8.836768|17.533810|8.864124|0.174367|6.824695|7.101201|11.508812|7.100657|0.078157|0.057018|0.057476|0.068791|0.056901|0.067800|0.059186|0.076970|0.069721|0.105231|0.098918|0.139250|0.198543|0.173519|0.215197|0.302826|0.500000|
|4.343136|7.775118|6.840646|5.227684|4.440795|3.521487|22.959467|4.126256|5.205231|2.880761|2.900912|2.862732|3.260376|4.394513|12.287647|7.117663|5.818223|6.866017|8.868184|0.174450|17.526804|7.036082|13.117682|6.438926|0.104507|0.074146|0.071748|0.090399|0.070192|0.079370|0.068834|0.086331|0.082903|0.131827|0.133111|0.144912|0.212333|0.133443|0.130324|0.140068|0.202631|0.500000|
|4.219341|7.140366|7.464032|6.953346|6.675707|4.816154|28.171753|4.889980|5.522506|3.807314|3.936718|3.849914|4.459129|6.849476|12.398140|5.680586|4.914839|5.510965|8.834431|0.214678|17.648831|6.936756|11.248096|6.936133|0.097269|0.094758|0.091332|0.127833|0.091047|0.106208|0.088227|0.113177|0.108013|0.191083|0.229140|0.127460|0.144371|0.128041|0.108171|0.123244|0.140251|0.303726|0.500000|
|2.292716|3.618389|3.123046|2.961549|3.174821|2.686255|16.006947|2.452948|2.999782|2.519298|2.867166|3.178234|3.442775|3.938305|5.281949|3.554020|4.238343|5.758316|7.335879|0.229544|4.807552|9.234982|10.824623|26.116996|0.057730|0.063524|0.064728|0.087628|0.071755|0.099054|0.077118|0.103059|0.081469|0.115571|0.130817|0.084845|0.090612|0.120152|0.100923|0.179914|0.135137|0.116883|0.129263|0.500000|
|2.150816|3.332250|2.798328|2.669274|2.805922|2.449459|15.009985|2.278903|2.825927|2.313495|2.618714|2.753401|2.847548|3.253197|4.530760|3.067456|3.454010|4.655069|5.697718|0.150727|4.265725|9.416100|13.733310|26.045499|0.054730|0.059861|0.058795|0.081715|0.066911|0.085233|0.067353|0.081751|0.068770|0.091711|0.107932|0.073416|0.082223|0.092923|0.085275|0.137307|0.123351|0.112707|0.117866|0.310169|0.500000|
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