Version2.1
2021-01-14T09:57:20Z
10.1021/jm300687e
Gaussian16
RevisionB.01
PWARBURT
26-Dec-2020
#N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2)
DUDE C[C@@H](C(=O)Nc1ccc(cc1)C(=O)N)S[C@H]2NN=C(N2C3CC3)C4=c5ccccc5=[NH+]C4 C39935190
RHF
6-31G(d)
(6D,7F)
C[C@@H](C(=O)Nc1ccc(cc1)C(=O)N)S[C@H]2NN=C(N2C3CC3)C4=c5ccccc5=[NH+]C4
C01[X(C23H25N6O2S1)]
165
C1
534
O=C([C@@H](S[C@H]1NN=C(N1C1CC1)C1=c2ccccc2=[NH+]C1)C)Nc1ccc(cc1)C(=O)N
O=C([C@@H](S[C@H]1NN=C(N1C1CC1)C1=c2ccccc2=[NH+]C1)C)Nc1ccc(cc1)C(=O)N
C[C@H](S[C@H]1NN=C(N1C2CC2)C3=C4C=CC=CC4=[NH+]C3)C(=O)Nc5ccc(cc5)C(N)=O
InChIKey=RLVRJBFSGKEMBA-NPMABZOXSA-O
InChI=1S/C23H24N6O2S/c1-13(22(31)26-15-8-6-14(7-9-15)20(24)30)32-23-28-27-21(29(23)16-10-11-16)18-12-25-19-5-3-2-4-17(18)19/h2-9,13,16,23,28H,10-12H2,1H3,(H2,24,30)(H,26,31)/p+1/t13-,23-/m0/s1
InChI=1/C23H24N6O2S/c1-13(22(31)26-15-8-6-14(7-9-15)20(24)30)32-23-28-27-21(29(23)16-10-11-16)18-12-25-19-5-3-2-4-17(18)19/h2-9,13,16,23,28H,10-12H2,1H3,(H2,24,30)(H,26,31)/p+1/t13-,23-/m0/s1/fC23H25N6O2S/h25-26H,24H2/q+1
C[C@@H](C(=O)Nc1ccc(cc1)C(=O)N)S[C@H]2NN=C(N2C3CC3)C4=c5ccccc5=[NH+]C4
C01[X(C23H25N6O2S1)]
165
C01
534
O=C([C@@H](S[C@H]1NN=C(N1C1CC1)C1=c2ccccc2=[NH+]C1)C)Nc1ccc(cc1)C(=O)N
O=C([C@@H](S[C@H]1NN=C(N1C1CC1)[C]1[C]2[CH]=[CH][CH]=[CH][C]2[NH]C1)C)N[C]1[CH][CH][C]([CH][CH]1)C(=O)N
C[C@H](S[C@H]1NN=C([C]2CN[C]3C=CC=C[C]23)N1C4CC4)C(=O)N[C]5[CH][CH][C]([CH][CH]5)C(N)=O
InChIKey=PDAJALVLZWQITP-NPMABZOXSA-N
InChI=1S/C23H25N6O2S/c1-13(22(31)26-15-8-6-14(7-9-15)20(24)30)32-23-28-27-21(29(23)16-10-11-16)18-12-25-19-5-3-2-4-17(18)19/h2-9,13,16,23,25,28H,10-12H2,1H3,(H2,24,30)(H,26,31)/t13-,23-/m0/s1
InChI=1/C23H25N6O2S/c1-13(22(31)26-15-8-6-14(7-9-15)20(24)30)32-23-28-27-21(29(23)16-10-11-16)18-12-25-19-5-3-2-4-17(18)19/h2-9,13,16,23,25,28H,10-12H2,1H3,(H2,24,30)(H,26,31)/t13-,23-/m0/s1/f/h26H,24H2
3453.2834276704
-1759.2157338
1-A
15032.2874
118
416
534
|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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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7.97532
7.7649 4.5102 -1.5695
9.1159
|XX|YY|ZZ|XY|XZ|YZ|
-138.3219 -130.9208 -178.8612 21.3134 17.3862 -9.7325
|XX|YY|ZZ|XY|XZ|YZ|
11.0461 18.4472 -29.4933 21.3134 17.3862 -9.7325
|XXX|YYY|ZZZ|XYY|XXY|XXZ|XZZ|YZZ|YYZ|XYZ|
93.4243 157.2644 17.0352 111.0690 140.1561 -170.7445 8.5808 -43.0767 -55.0591 32.7577
|XXXX|YYYY|ZZZZ|XXXY|XXXZ|YYYX|YYYZ|ZZZX|ZZZY|XXYY|XXZZ|YYZZ|XXYZ|YYXZ|ZZXY|
-9499.1665 -5303.8882 -2190.3006 125.1116 599.2349 368.7534 -110.4449 104.3679 -19.1164 -2137.4227 -2391.8775 -1338.3572 -463.1007 -47.9509 -44.8130
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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165
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13.0029 20.0749 23.6908 34.3844 49.9944 51.5309 71.6115 80.2398 91.9077 99.8810 110.9369 114.6733 119.0930 139.0540 144.5112 156.1438 185.3871 210.5964 223.1458 235.3986 249.3291 258.4157 267.7270 288.9821 315.0309 322.0880 325.7357 371.7980 380.9863 403.7441 423.3772 433.4753 459.2185 467.9645 474.8242 491.9166 503.1613 515.7713 527.5792 549.1159 557.6686 567.4096 584.5053 586.8709 596.3586 603.8427 615.8368 628.7939 665.0673 693.9133 697.7384 707.2470 770.4618 781.9298 790.9298 801.9997 818.3631 831.9562 838.6990 857.4959 859.4011 868.7887 874.5208 909.6734 929.4281 951.3471 951.8523 953.8774 965.5288 967.4593 981.1158 1015.0110 1021.8770 1050.7950 1058.1585 1061.5289 1076.7137 1102.6404 1113.6417 1117.4783 1119.8176 1128.4863 1134.4062 1154.1601 1161.0656 1182.1444 1188.2486 1192.0104 1204.0797 1204.9695 1208.8166 1223.4103 1240.8047 1246.6030 1253.8242 1260.5410 1269.4702 1285.4155 1296.8137 1308.5122 1309.7753 1322.6280 1329.4033 1336.0240 1356.3907 1357.8677 1398.4285 1403.6161 1415.5020 1433.1625 1446.1064 1460.5780 1461.7950 1496.3467 1496.8755 1504.8823 1533.7336 1539.6986 1561.2779 1569.4687 1574.7700 1586.9109 1592.1839 1605.9551 1610.9246 1634.3792 1635.9330 1639.2864 1664.5370 1690.5597 1710.3348 1728.4231 1764.0662 1789.9391 1803.5541 1814.5085 1817.8635 1848.7842 1931.6499 1974.9361 3225.0086 3255.4663 3291.1316 3300.3065 3305.2639 3312.0034 3313.7058 3316.5658 3322.0977 3333.1369 3362.3157 3382.5404 3388.4229 3405.6285 3407.0701 3411.5475 3414.3369 3420.5459 3434.6779 3447.2536 3816.4458 3859.8867 3863.7609 3879.1348 3936.5613
7.3185 5.2011 5.4282 4.6670 4.8516 6.3600 4.9851 4.5853 4.3382 5.0249 3.6872 7.8929 3.7872 4.7722 4.2959 5.3911 5.7680 2.8197 5.5949 4.3625 1.2520 4.6991 3.5183 3.5003 4.0341 4.0482 5.3907 4.6435 4.2215 5.2395 6.3155 3.5579 2.6009 5.2192 1.3034 3.5702 4.2934 1.4013 3.2044 2.3396 5.2315 2.8450 2.3561 2.5237 1.9970 1.2746 4.8526 1.4517 6.3832 6.1311 3.8117 3.4521 4.4942 3.7091 4.9564 4.2511 4.1710 3.9966 4.6395 3.2763 1.4425 1.3235 3.5001 1.3917 3.8833 1.4444 1.3521 5.4419 2.2004 2.6464 7.0506 4.8379 3.5133 2.4702 2.7840 2.5445 2.1673 1.4014 1.9817 1.8014 3.0325 1.3051 3.1596 1.3878 3.0101 1.8816 1.9770 1.9660 2.5321 1.4144 1.7932 2.9033 1.3730 2.1846 2.6910 1.5975 1.3484 1.4018 3.0240 1.1758 2.2470 1.2339 1.2402 1.5178 2.1364 3.3624 2.1922 1.6503 1.5522 2.2633 1.3179 1.3909 1.3704 2.2242 1.8349 1.7615 3.6817 1.3789 2.4863 1.2570 1.5721 1.3692 1.7545 1.0958 2.5996 2.3905 1.0539 1.0470 1.4028 2.2753 2.4765 6.6635 4.0672 3.8592 1.2776 6.4368 4.6798 6.9046 8.4249 8.9430 1.0355 1.0597 1.1006 1.0877 1.0960 1.0906 1.0989 1.1043 1.0543 1.0616 1.0919 1.0915 1.0906 1.0944 1.1208 1.0965 1.0943 1.1174 1.0944 1.0966 1.0485 1.0799 1.0781 1.0816 1.1027
0.0007 0.0012 0.0018 0.0033 0.0071 0.0100 0.0151 0.0174 0.0216 0.0295 0.0267 0.0612 0.0316 0.0544 0.0529 0.0774 0.1168 0.0737 0.1641 0.1424 0.0459 0.1849 0.1486 0.1722 0.2359 0.2474 0.3370 0.3782 0.3610 0.5032 0.6670 0.3939 0.3232 0.6734 0.1731 0.5090 0.6404 0.2196 0.5255 0.4156 0.9586 0.5397 0.4743 0.5121 0.4185 0.2738 1.0843 0.3382 1.6635 1.7394 1.0933 1.0174 1.5718 1.3362 1.8268 1.6110 1.6458 1.6298 1.9228 1.4194 0.6277 0.5886 1.5771 0.6785 1.9764 0.7702 0.7218 2.9174 1.2086 1.4594 3.9987 2.9366 2.1615 1.6070 1.8366 1.6894 1.4804 1.0039 1.4481 1.3254 2.2405 0.9793 2.3956 1.0892 2.3908 1.5492 1.6447 1.6459 2.1629 1.2100 1.5438 2.5603 1.2454 2.0003 2.4925 1.4956 1.2803 1.3647 2.9963 1.1862 2.2711 1.2717 1.2914 1.5962 2.3158 3.6527 2.5259 1.9156 1.8324 2.7390 1.6238 1.7483 1.7253 2.9342 2.4223 2.3504 5.1026 1.9260 3.5707 1.8242 2.2970 2.0316 2.6205 1.6651 3.9748 3.7622 1.6618 1.6578 2.2900 3.8314 4.2683 11.7289 7.4572 7.2849 2.4485 12.4865 9.1117 13.9047 18.5214 20.5513 6.3453 6.6172 7.0239 6.9802 7.0547 7.0483 7.1094 7.1570 6.8556 6.9487 7.2726 7.3582 7.3773 7.4787 7.6656 7.5191 7.5162 7.7025 7.6065 7.6783 8.9980 9.4795 9.4826 9.5897 10.0677
3.1313 0.3222 0.9137 3.0167 0.6590 0.4777 0.8397 8.4804 1.4487 1.5114 0.5319 10.5381 2.1894 6.0646 2.5756 0.7993 3.1480 16.2190 3.4562 2.9866 1.9465 3.6498 6.2393 5.2080 3.2060 42.1383 4.0850 3.2169 1.4368 24.2484 28.8607 36.9507 18.4578 6.4091 124.6578 88.0152 33.2928 63.4377 42.7667 27.1665 33.6133 33.1474 42.6844 135.7093 181.6356 151.4740 12.1750 86.6200 30.7056 7.3816 23.6760 18.6782 14.1946 26.2126 36.7928 8.4507 17.2970 9.9988 41.3347 86.8569 117.1186 19.4137 14.8341 6.9645 4.9557 3.3458 4.3531 3.1132 47.7514 44.6479 14.0634 8.3732 12.5090 27.5043 21.1391 24.7717 2.0050 1.2458 3.3975 6.6080 96.2707 0.5405 12.4217 1.8206 13.0685 35.7311 29.5272 12.8514 8.6211 13.2204 9.4409 54.1358 1.2140 3.3802 120.7905 65.5716 69.7328 90.8686 5.6734 22.8989 6.3709 0.2716 2.4904 17.6651 19.6812 7.5220 290.4624 81.1297 159.8511 73.9715 9.9989 56.8294 7.2206 317.3772 113.1397 72.1574 114.1447 28.6589 47.2807 6.9373 180.0767 49.3305 55.9795 0.5670 83.0682 379.8350 4.0080 12.7131 4.5982 8.4339 535.0198 16.3041 150.1267 109.3981 107.2074 417.6028 117.1197 164.8513 302.8674 398.6884 17.7599 52.6542 5.0645 19.2365 8.9247 6.2866 15.6163 13.9463 9.7121 2.9684 12.8561 6.4328 2.8769 2.0155 0.4197 1.6235 0.7255 11.4375 0.9917 3.5674 81.2898 118.5700 45.6298 190.1232 49.0854
2.6688 7.1786 1.2476 4.7223 1.3191 3.8972 3.0949 1.7477 2.0096 0.6918 1.7701 3.6338 1.1850 2.5399 1.1866 3.6681 5.0846 7.1489 0.6200 2.4381 0.1518 4.3600 1.8533 2.4750 2.5119 4.5301 1.5682 2.5088 2.9627 8.7615 1.3687 25.4130 1.3493 9.4276 2.0636 33.5366 14.6879 0.2062 5.7582 1.5457 14.4377 8.9886 25.8529 77.6513 235.3556 18.6830 4.6129 1.5786 15.6291 3.3476 2.1250 11.6864 30.5510 2.6819 7.4174 6.3176 4.0800 5.1160 36.2064 1.2310 8.4269 5.9120 7.1021 7.3613 13.9030 2.3706 1.5164 4.5966 16.0925 26.7077 2.9945 3.0987 9.0469 27.9333 2.9987 22.7402 3.4424 2.2064 0.7377 3.7744 48.6193 4.3958 7.9986 2.8652 11.6266 6.0763 90.3757 4.0291 0.4716 20.5506 1.7689 70.9229 2.4660 21.9392 177.3479 15.4468 38.5299 49.8087 2.4615 8.7675 12.3704 0.2681 11.9605 13.0411 1.5466 26.1497 144.9324 20.1600 19.0278 139.7029 3.2908 4.3376 10.2704 29.0593 23.4018 36.0347 158.2542 5.1323 0.8734 1.9362 714.1008 22.1102 78.7009 7.2361 160.2502 1035.6433 15.6956 32.2885 7.6569 1.2603 24.8771 649.9350 59.2080 5.6338 7.0992 984.3184 167.8608 39.3836 21.8473 25.4540 109.3540 218.7306 70.0011 47.5862 56.9293 96.7639 63.0823 87.9159 48.1828 169.3859 45.5979 61.6626 80.0690 120.3843 70.3755 280.3019 75.3382 41.5335 53.2491 41.9568 123.7327 227.8774 41.1135 87.0812 62.7846
0.7208 0.7426 0.7488 0.7295 0.6504 0.7229 0.7430 0.7499 0.7436 0.3210 0.6228 0.5450 0.6345 0.6199 0.7430 0.5497 0.3225 0.3252 0.3066 0.2053 0.7263 0.3678 0.7398 0.6533 0.7211 0.6561 0.7484 0.7403 0.7491 0.6689 0.5080 0.4525 0.4782 0.1246 0.5719 0.2295 0.4839 0.7486 0.1245 0.6218 0.1629 0.4717 0.3318 0.3722 0.4294 0.1597 0.7218 0.3826 0.4483 0.7335 0.6188 0.5356 0.1934 0.6627 0.4323 0.4071 0.2183 0.5770 0.1504 0.6703 0.7500 0.4151 0.4538 0.5870 0.1354 0.7397 0.3694 0.6796 0.4729 0.4624 0.3822 0.6993 0.2203 0.5295 0.3943 0.7496 0.7481 0.7467 0.1569 0.7351 0.4038 0.7053 0.7489 0.7410 0.3576 0.5455 0.3148 0.6049 0.2100 0.3065 0.0950 0.3810 0.4543 0.2547 0.3931 0.2692 0.2265 0.1514 0.2292 0.2305 0.0742 0.7275 0.7499 0.7359 0.7497 0.2898 0.2821 0.0614 0.3353 0.2678 0.7417 0.1500 0.6124 0.1458 0.6451 0.2159 0.2490 0.6980 0.6424 0.7233 0.2481 0.5877 0.2863 0.7494 0.6112 0.3328 0.5009 0.6711 0.4948 0.6218 0.4347 0.3622 0.3171 0.4489 0.5192 0.3443 0.3885 0.4711 0.2238 0.1550 0.0105 0.2486 0.6984 0.4697 0.6330 0.2579 0.5539 0.7500 0.3420 0.0925 0.3665 0.3524 0.6722 0.7068 0.6952 0.1409 0.2400 0.6803 0.2272 0.1491 0.1718 0.2494 0.1293 0.3428 0.6913
0.8377 0.8523 0.8564 0.8436 0.7881 0.8391 0.8526 0.8571 0.8529 0.4860 0.7676 0.7055 0.7764 0.7653 0.8526 0.7094 0.4877 0.4908 0.4693 0.3406 0.8415 0.5378 0.8504 0.7903 0.8379 0.7923 0.8561 0.8507 0.8566 0.8016 0.6737 0.6230 0.6470 0.2216 0.7276 0.3733 0.6522 0.8562 0.2214 0.7668 0.2802 0.6410 0.4982 0.5425 0.6008 0.2755 0.8384 0.5535 0.6191 0.8462 0.7646 0.6976 0.3241 0.7971 0.6036 0.5786 0.3584 0.7317 0.2615 0.8026 0.8571 0.5866 0.6243 0.7398 0.2385 0.8504 0.5395 0.8092 0.6421 0.6324 0.5531 0.8230 0.3610 0.6924 0.5656 0.8569 0.8559 0.8550 0.2713 0.8473 0.5753 0.8272 0.8564 0.8512 0.5268 0.7059 0.4788 0.7538 0.3471 0.4692 0.1735 0.5518 0.6248 0.4060 0.5643 0.4242 0.3694 0.2629 0.3730 0.3746 0.1382 0.8423 0.8571 0.8478 0.8570 0.4493 0.4401 0.1157 0.5022 0.4224 0.8517 0.2608 0.7596 0.2545 0.7843 0.3551 0.3988 0.8222 0.7823 0.8394 0.3975 0.7403 0.4452 0.8568 0.7587 0.4994 0.6675 0.8032 0.6620 0.7668 0.6060 0.5318 0.4815 0.6197 0.6836 0.5123 0.5596 0.6405 0.3657 0.2685 0.0208 0.3982 0.8224 0.6391 0.7753 0.4100 0.7129 0.8571 0.5097 0.1694 0.5364 0.5211 0.8040 0.8282 0.8202 0.2471 0.3871 0.8097 0.3703 0.2595 0.2933 0.3992 0.2290 0.5106 0.8175
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 46 47 48 49 50 51 52 53 54 55 56 57
6 6 1 6 8 7 6 6 6 6 6 6 6 8 7 16 6 1 7 7 6 7 6 6 6 6 6 6 6 6 6 6 7 1 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
12.00000 12.00000 1.00783 12.00000 15.99491 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 15.99491 14.00307 31.97207 12.00000 1.00783 14.00307 14.00307 12.00000 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 14.00307 1.00783 12.00000 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 1.00783
11325.4124 18948.2301 24441.3264
0.99999 0.00393 0.00139 -0.00393 0.99999 -0.00182 -0.00140 0.00182 1.00000
1
0.00765 0.00457 0.00354
0.15935 0.09525 0.07384
18.71 28.88 34.09 49.47 71.93 74.14 103.03 115.45 132.23 143.71 159.61 164.99 171.35 200.07 207.92 224.66 266.73 303.00 321.06 338.69 358.73 371.80 385.20 415.78 453.26 463.41 468.66 534.93 548.15 580.90 609.15 623.67 660.71 673.30 683.17 707.76 723.94 742.08 759.07 790.06 802.36 816.38 840.97 844.38 858.03 868.79 886.05 904.69 956.88 998.39 1003.89 1017.57 1108.52 1125.02 1137.97 1153.90 1177.44 1197.00 1206.70 1233.75 1236.49 1249.99 1258.24 1308.82 1337.24 1368.78 1369.50 1372.42 1389.18 1391.96 1411.61 1460.37 1470.25 1511.86 1522.45 1527.30 1549.15 1586.45 1602.28 1607.80 1611.17 1623.64 1632.16 1660.58 1670.51 1700.84 1709.62 1715.04 1732.40 1733.68 1739.22 1760.21 1785.24 1793.58 1803.97 1813.64 1826.48 1849.43 1865.83 1882.66 1884.47 1902.97 1912.71 1922.24 1951.54 1953.67 2012.03 2019.49 2036.59 2062.00 2080.62 2101.45 2103.20 2152.91 2153.67 2165.19 2206.70 2215.28 2246.33 2258.12 2265.74 2283.21 2290.80 2310.61 2317.76 2351.51 2353.74 2358.57 2394.90 2432.34 2460.79 2486.82 2538.10 2575.32 2594.91 2610.67 2615.50 2659.99 2779.21 2841.49 4640.07 4683.89 4735.20 4748.40 4755.54 4765.23 4767.68 4771.80 4779.76 4795.64 4837.62 4866.72 4875.18 4899.94 4902.01 4908.46 4912.47 4921.40 4941.74 4959.83 5491.01 5553.52 5559.09 5581.21 5663.83
0.496310
0.523732
0.524676
0.435410
-1758.719424
-1758.692002
-1758.691057
-1758.780324
2.994030D-04
MUNgauss
RevisionA2.0
retrievium
14-Jan-2021
DUDE C[C@@H](C(=O)Nc1ccc(cc1)C(=O)N)S[C@H]2NN=C(N2C3CC3)C4=c5ccccc5=[NH+]C4 C39935190
RHF
6-31G(d)
(6D,10F)
C1
449.175971
|X|Y|Z|
68.129752 92.735439 42.317121
64.421804
27
|36.858105|
|12.395076|36.858105|
|8.884231|17.641834|0.500000|
|7.547670|12.474573|0.253337|36.858105|
|5.670161|8.044986|0.219330|15.821090|73.516695|
|6.211577|7.779167|0.160412|14.079581|15.003713|53.358707|
|4.336052|5.002106|0.116400|7.722731|11.833139|18.340808|36.858105|
|3.535437|3.986465|0.094560|5.279794|8.242599|10.776471|13.695621|36.858105|
|2.853795|3.131685|0.077339|3.966870|6.654210|7.048829|7.926237|13.799575|36.858105|
|2.677482|2.900759|0.073375|3.707998|6.582793|6.174845|6.837282|7.923136|13.712019|36.858105|
|2.984678|3.234900|0.082378|4.328548|8.045644|6.996655|7.952351|6.901970|7.964810|13.723218|36.858105|
|3.794837|4.208533|0.104364|6.244472|11.516233|10.575466|13.721135|7.924872|6.863115|7.887333|13.754678|36.858105|
|2.213250|2.363583|0.060972|2.879200|5.175792|4.550830|4.445272|5.069344|7.692251|12.694026|7.495463|4.999685|36.858105|
|2.035346|2.185352|0.056564|2.603579|4.638261|4.079681|3.826094|4.554062|6.755576|8.091625|5.323915|4.021477|15.903720|73.516695|
|2.071291|2.172647|0.056696|2.611513|4.771742|4.007601|3.752492|3.957671|5.216725|7.826197|6.532650|4.441544|13.993245|15.087732|53.358707|
|6.964315|10.433314|0.220220|6.750471|8.967284|8.114153|4.234926|3.799908|2.989128|2.654085|2.794161|3.421137|2.206839|3.729710|2.715452|388.023441|
|4.508251|6.601033|0.181817|5.479665|8.462103|6.382530|3.728814|3.438871|2.815345|2.530560|2.642048|3.137282|2.142021|3.673075|2.625673|73.857130|36.858105|
|3.820842|5.038688|0.135232|4.340444|6.770942|5.445047|3.315468|3.199781|2.663184|2.365710|2.413402|2.791124|2.033178|3.534540|2.484045|58.301779|17.663695|0.500000|
|4.142321|5.730541|0.185331|4.648054|7.809439|5.172366|3.124858|2.834774|2.404943|2.232909|2.368100|2.776754|1.924623|3.290799|2.403426|48.922317|13.164922|0.253139|53.358707|
|3.845734|5.335636|0.182936|4.809652|8.881137|5.155928|3.208651|2.849291|2.451762|2.326731|2.511364|2.947165|2.005490|3.408168|2.517028|37.593640|8.309942|0.170178|19.217870|53.358707|
|3.745309|5.333624|0.167224|5.450099|10.316544|5.911735|3.753260|3.328671|2.838663|2.675217|2.882243|3.403319|2.273888|3.865550|2.811169|37.382037|8.422932|0.172050|12.259565|20.494484|36.858105|
|3.975332|5.799922|0.160406|5.931917|9.845174|6.936406|4.273971|3.924159|3.215605|2.896410|3.031150|3.603890|2.423004|4.154436|2.931130|48.259919|13.037889|0.251749|11.497638|11.547060|13.488317|53.358707|
|3.142025|4.137236|0.111816|4.365323|7.377068|5.682944|3.823422|3.806625|3.236722|2.861182|2.869910|3.245259|2.447396|4.308756|2.916171|35.244888|7.733589|0.212619|7.774941|7.683596|7.767843|17.880189|36.858105|
|2.873803|3.627122|0.095161|4.125599|7.040000|5.818104|4.280826|4.574126|3.977813|3.409823|3.285015|3.596537|2.901459|5.199411|3.349243|28.969450|5.139203|0.140935|5.494348|5.607992|5.439204|10.137106|12.692203|36.858105|
|3.012241|3.777715|0.097071|3.976273|6.403684|5.656911|3.888666|4.188346|3.528504|2.968709|2.858616|3.175550|2.543411|4.556801|2.976086|34.032176|6.139236|0.190092|6.003052|5.569040|5.002247|10.260689|12.741207|12.769226|36.858105|
|3.228863|4.290320|0.132516|4.832743|10.240713|5.390706|3.683407|3.241456|2.869263|2.803083|3.074112|3.551702|2.404539|4.065024|2.995732|27.837417|5.184866|0.118549|7.403995|10.995816|13.112238|10.169119|5.953277|5.020600|4.160971|36.858105|
|2.799352|3.505861|0.110438|3.799921|8.070838|4.324627|3.011561|2.679167|2.445833|2.446500|2.690720|3.016377|2.158521|3.655233|2.748572|22.566635|3.989150|0.095270|6.086753|8.809250|7.536587|6.795505|4.320544|3.792900|3.259393|13.953265|36.858105|
|2.587835|3.139099|0.100873|3.200107|6.523719|3.669219|2.518407|2.267975|2.080197|2.074387|2.260063|2.510725|1.858382|3.163951|2.392951|20.594914|3.610862|0.088160|5.911236|8.369641|5.878252|5.601803|3.605728|3.101999|2.814194|7.392204|13.219611|36.858105|
|2.249618|2.627565|0.082814|2.695802|5.473168|3.166417|2.217116|2.013175|1.881803|1.902854|2.071251|2.253701|1.734393|2.956475|2.262822|17.192560|2.878772|0.072088|4.554262|5.869166|4.178315|4.363771|2.916562|2.614588|2.375955|5.121048|7.959702|14.180045|36.858105|
|2.096732|2.417567|0.074469|2.563419|5.276153|3.066580|2.205890|2.007298|1.910019|1.966276|2.150287|2.295540|1.812058|3.082202|2.384639|15.650439|2.550813|0.064305|3.851360|4.801183|3.619128|3.939913|2.693878|2.519828|2.238720|4.638884|6.877800|7.860731|13.200333|36.858105|
|2.180795|2.539134|0.077025|2.794939|5.879267|3.366710|2.474480|2.242145|2.150384|2.241353|2.471257|2.617941|2.060097|3.487816|2.703952|16.267692|2.638236|0.066128|3.851124|4.803044|3.838279|4.218381|2.906453|2.800696|2.409861|5.288328|7.657522|6.615845|7.726528|14.057382|36.858105|
|2.509309|3.031815|0.092151|3.428289|7.404624|4.053063|2.962609|2.648912|2.494180|2.570295|2.851679|3.095629|2.302148|3.882750|2.961793|19.290896|3.214136|0.078853|4.634270|6.025840|5.173595|5.418745|3.657513|3.495438|2.914690|8.427713|13.222745|7.658055|6.830125|8.074703|13.455085|36.858105|
|2.604492|3.170411|0.093130|3.790267|8.295615|4.597156|3.496468|3.118533|2.961891|3.087747|3.450170|3.712574|2.727019|4.569964|3.455909|20.105299|3.291446|0.080776|4.486023|5.612528|5.145974|5.779673|3.985462|4.060343|3.213589|8.296646|8.439663|5.294906|4.660974|5.260569|7.731668|14.493855|53.358707|
|2.405482|2.849492|0.082167|3.429672|7.376787|4.308720|3.401557|3.076502|3.021094|3.246510|3.631191|3.736028|2.927233|4.889315|3.746067|18.116484|2.873314|0.071736|3.859042|4.639123|4.114690|4.903799|3.477585|3.698391|2.934489|5.839107|5.918564|4.236680|3.955800|4.646778|6.828484|9.272367|26.030557|0.500000|
|3.050508|3.922263|0.113382|4.884167|10.661583|5.822552|4.328309|3.803779|3.441851|3.435686|3.806326|4.322385|2.904362|4.869395|3.565335|25.069262|4.254499|0.101350|5.527528|6.983668|7.328161|8.293113|5.495805|5.557186|4.166218|12.720522|8.173057|5.066086|4.096775|4.146908|5.195997|8.356064|17.936337|0.244603|36.858105|
|17.580730|8.707088|0.173010|6.661439|8.730306|8.941698|4.587231|3.830494|3.045030|2.800471|3.065715|3.870240|2.301941|3.764497|2.913351|46.341548|4.119693|0.100975|4.930112|4.533597|3.337223|5.009354|3.026326|2.844377|3.022131|2.912858|2.520186|2.316089|2.034070|1.918064|2.007997|2.299547|3.296336|0.062959|2.833892|0.500000|
|17.573867|8.829001|0.212364|7.068857|10.484906|7.800455|4.259905|3.382805|2.796356|2.703795|3.099082|3.966962|2.239469|3.616415|2.898563|36.556590|3.796870|0.090086|4.933411|4.823532|3.472478|4.810073|2.841863|2.651431|2.695292|3.135075|2.778786|2.568364|2.264452|2.134833|2.227107|2.538114|3.581019|0.068046|3.009745|0.301353|0.500000|
|17.603301|8.806869|0.215863|5.508987|8.018373|6.356372|3.501787|2.986092|2.475773|2.328558|2.553495|3.126274|1.968796|3.254469|2.522563|46.182153|4.322404|0.104107|5.666947|5.086469|3.482040|4.952165|2.916610|2.618646|2.791268|2.969122|2.631205|2.503435|2.186496|2.012542|2.057876|2.334899|3.233386|0.060854|2.737103|0.301522|0.301067|0.500000|
|6.396272|7.514681|0.149230|9.486489|10.901585|26.038593|9.282800|7.437356|4.853790|4.057067|4.306806|5.806360|3.090586|5.038986|3.691627|48.679904|4.849283|0.118680|5.150196|4.885787|4.010799|6.696246|4.136478|4.181167|4.355978|3.527006|2.865843|2.488985|2.154419|2.068185|2.238674|2.656655|4.024189|0.077093|3.687416|0.207620|0.151471|0.136110|0.500000|
|3.561260|4.027952|0.094142|4.970638|7.442686|9.922134|8.897199|17.703893|8.939025|5.640533|4.965965|5.638217|4.134768|6.994274|4.513576|29.589581|3.697614|0.098040|4.015035|3.914878|3.333506|5.590039|4.080992|4.894452|4.824670|3.123303|2.570962|2.206407|1.947695|1.916813|2.112170|2.487286|3.902597|0.077415|3.521971|0.109255|0.091442|0.084719|0.223103|0.500000|
|2.539564|2.762052|0.068810|3.339792|5.590459|5.711800|5.638920|8.923087|17.753557|8.949288|5.666918|4.949789|7.210435|13.359132|6.594130|19.447072|2.607544|0.070037|3.036143|3.063167|2.582472|4.002475|3.058466|3.807711|3.442991|2.591303|2.234036|1.923959|1.750342|1.774453|1.982853|2.273112|3.624497|0.075545|3.050338|0.075481|0.068512|0.062371|0.114418|0.215159|0.500000|
|2.713651|2.896627|0.075554|3.747998|7.218335|5.675191|5.666310|4.967918|5.651474|8.897737|17.726276|8.980944|6.877315|8.690387|9.795403|17.672815|2.377661|0.060430|2.970794|3.182562|2.646408|3.680832|2.559420|2.873381|2.509350|2.879158|2.597637|2.199610|2.049536|2.160773|2.495871|2.817748|4.603437|0.101406|3.540055|0.076342|0.079650|0.065413|0.098795|0.107759|0.124347|0.500000|
|4.071231|4.456712|0.113556|6.677415|13.689960|9.629864|8.909970|5.642048|4.952788|5.630624|8.921703|17.793422|4.075539|5.975517|5.245158|24.152437|3.107532|0.075620|3.858177|4.165666|3.468124|4.789018|3.069546|3.259825|2.913225|3.667956|3.176124|2.653711|2.389186|2.436204|2.773341|3.263894|5.225808|0.106316|4.347161|0.111207|0.123998|0.092416|0.146078|0.124027|0.107571|0.216903|0.500000|
|2.163850|2.236383|0.058227|2.693655|4.921996|4.134849|3.857874|3.912119|4.911776|7.270152|6.956222|4.729872|9.305817|10.939649|26.066227|14.361049|1.923552|0.050272|2.405601|2.516507|2.048682|2.894082|2.080292|2.347284|2.111835|2.172506|1.998179|1.747892|1.653521|1.737378|1.959944|2.141677|3.369547|0.073918|2.555894|0.062265|0.062507|0.053544|0.077301|0.090557|0.122403|0.227666|0.116109|0.500000|
|1.871344|1.953608|0.051270|2.300868|4.191438|3.487800|3.157506|3.360315|4.305605|5.732835|4.872090|3.605141|9.526450|13.913262|25.996684|12.916080|1.766314|0.046772|2.213080|2.310482|1.882557|2.664954|1.965319|2.247183|2.012450|2.001828|1.855544|1.631582|1.553843|1.640320|1.848676|1.999980|3.137367|0.069427|2.351722|0.053676|0.053276|0.046991|0.066518|0.080867|0.117097|0.146930|0.089160|0.313835|0.500000|
|4.374968|5.717090|0.192039|4.330741|7.217285|4.817116|2.891788|2.610344|2.226609|2.081549|2.217531|2.597390|1.803524|3.073503|2.273349|47.191117|8.962307|0.197453|26.016274|13.096442|6.415555|8.205044|4.437321|3.369479|3.686165|4.458016|3.890131|3.935187|3.134509|2.646935|2.606633|3.047322|3.978057|0.070938|3.470168|0.103927|0.105545|0.128715|0.098859|0.075272|0.057447|0.057183|0.074493|0.046729|0.042828|0.500000|
|2.768897|3.528977|0.098570|3.611482|6.280022|4.634390|3.162981|3.147893|2.773855|2.507338|2.515665|2.785313|2.201059|3.904548|2.657823|29.562134|6.468821|0.188515|7.497696|7.530219|7.059874|12.132183|17.653575|8.611930|8.668462|5.651953|4.376466|3.784380|3.055367|2.779409|2.944537|3.644073|5.191072|0.092188|4.932491|0.073568|0.070341|0.072989|0.093641|0.092523|0.073824|0.063562|0.074277|0.052581|0.050257|0.119391|0.500000|
|2.478651|3.028431|0.080920|3.400906|5.968525|4.771170|3.618486|3.912638|3.628446|3.190175|3.025315|3.183527|2.822011|5.173445|3.266868|23.664937|4.116716|0.115202|4.701081|4.874757|4.552761|7.522918|8.586664|17.711899|8.586091|4.488823|3.586032|2.965320|2.551415|2.494439|2.783773|3.411408|5.386736|0.102340|5.057129|0.068156|0.064451|0.063503|0.094915|0.113743|0.099255|0.074956|0.080605|0.062828|0.061622|0.081595|0.211936|0.500000|
|3.093058|3.920650|0.100648|4.798148|8.193246|7.072972|5.505795|5.949330|5.000870|4.190104|4.030077|4.477077|3.407235|5.998659|3.847727|29.542422|4.824364|0.125680|5.186351|5.395615|5.257935|9.439438|8.597424|17.732168|8.688158|5.083704|3.795939|3.039145|2.580861|2.528100|2.861034|3.604530|5.952636|0.112405|6.202612|0.085638|0.080043|0.076409|0.136010|0.170020|0.127577|0.094944|0.108905|0.074821|0.070454|0.090060|0.170896|0.291731|0.500000|
|3.396317|4.251350|0.104451|4.430257|6.762888|6.610432|4.375367|4.786529|3.821924|3.123584|3.004339|3.407430|2.621931|4.647311|3.058595|40.635081|6.418316|0.196481|5.946374|5.341216|4.646992|9.603558|8.620334|8.655416|17.729816|3.820960|3.015995|2.626158|2.231177|2.105090|2.259797|2.710914|4.067967|0.076443|3.845369|0.096960|0.082644|0.086380|0.149671|0.163412|0.102781|0.072207|0.085987|0.060816|0.057129|0.104114|0.171950|0.171534|0.215015|0.500000|
|2.633666|3.181235|0.083002|3.262035|5.332607|4.622111|3.227455|3.512883|3.084074|2.626544|2.502378|2.714234|2.315782|4.211548|2.730901|28.549423|5.021735|0.164941|5.269469|4.838761|4.133858|7.621711|8.630812|8.574366|17.729726|3.532981|2.895614|2.570905|2.205503|2.077693|2.210895|2.612427|3.849152|0.072574|3.497050|0.073696|0.065879|0.069120|0.099453|0.111728|0.085880|0.061912|0.069675|0.053648|0.051911|0.092043|0.214320|0.209193|0.171735|0.292626|0.500000|
|2.692340|3.281424|0.107261|3.199907|6.315600|3.647991|2.448905|2.214899|2.009354|1.976878|2.137582|2.393354|1.765952|3.015697|2.266398|22.073373|3.979386|0.097058|7.006775|10.168447|6.212444|5.877032|3.705659|3.065370|2.881723|6.552435|8.744172|17.793280|9.007762|5.585975|4.822749|5.512470|5.846537|0.098256|4.423643|0.066451|0.073121|0.073609|0.069790|0.060685|0.051847|0.057296|0.069944|0.046086|0.042988|0.130469|0.109568|0.080424|0.082149|0.074969|0.073535|0.500000|
|2.101464|2.408901|0.075811|2.418381|4.809431|2.864324|1.996577|1.825786|1.709903|1.723747|1.864466|2.020315|1.581611|2.704521|2.072201|15.952131|2.639039|0.067002|4.219192|5.224104|3.585466|3.870355|2.606092|2.330792|2.163755|4.094190|5.631100|9.049003|17.755365|8.780727|5.593438|4.934890|5.025031|0.090033|3.351701|0.052867|0.058696|0.057513|0.054736|0.049387|0.044453|0.051315|0.059376|0.042148|0.039730|0.082530|0.076312|0.063322|0.063534|0.056743|0.056459|0.215192|0.500000|
|1.898670|2.145960|0.065534|2.258990|4.583532|2.739558|1.981623|1.817354|1.745279|1.804597|1.963686|2.071039|1.683824|2.871305|2.236062|13.970403|2.236392|0.057067|3.353739|4.045378|3.010208|3.388057|2.344645|2.217142|1.992167|3.676996|4.955811|5.652626|8.802866|17.722287|9.089967|5.701601|5.718048|0.108616|3.395359|0.048539|0.053900|0.050922|0.051671|0.048262|0.045307|0.055262|0.060956|0.045296|0.043021|0.064927|0.067232|0.061379|0.061772|0.052298|0.051874|0.123947|0.215619|0.500000|
|2.019579|2.311035|0.068948|2.569129|5.361862|3.161349|2.371784|2.166585|2.116599|2.241199|2.468092|2.552634|2.094101|3.544796|2.779789|14.825779|2.352306|0.059584|3.364388|4.062042|3.255540|3.732348|2.617539|2.595192|2.227397|4.296148|5.498518|4.819812|5.528209|8.944611|17.752669|8.762023|9.265574|0.193495|4.549261|0.052192|0.057618|0.052794|0.058420|0.056280|0.054371|0.070407|0.074835|0.055795|0.053047|0.063743|0.073111|0.072463|0.074349|0.058293|0.057094|0.105348|0.123222|0.216593|0.500000|
|3.470377|4.519729|0.127172|6.246383|14.834426|7.320678|5.540769|4.522285|3.969394|4.005155|4.662630|5.655032|3.232991|5.271848|3.950992|27.149371|4.298060|0.100567|5.406033|6.572265|6.595707|8.112636|5.058730|5.258197|4.084021|8.952026|6.234805|4.299597|3.568986|3.608850|4.398061|6.331041|12.333036|0.205380|17.577787|0.089575|0.096242|0.083973|0.121647|0.112032|0.094119|0.117626|0.159920|0.079651|0.071040|0.096147|0.120275|0.127239|0.177145|0.109907|0.093694|0.107826|0.083272|0.084325|0.110789|0.500000|
|2.815576|3.566603|0.099898|4.351716|8.726144|5.547745|4.248580|3.979443|3.657380|3.551051|3.737293|4.087679|3.032723|5.210425|3.632616|24.253860|4.179692|0.103438|5.201183|6.197253|6.446517|8.353137|6.400996|7.278615|4.837763|8.852551|6.208964|4.288092|3.561788|3.602571|4.392528|6.322231|12.401063|0.206101|17.607501|0.074317|0.075934|0.070598|0.100425|0.104017|0.091769|0.094862|0.108621|0.071059|0.066908|0.089992|0.157839|0.190839|0.223870|0.118700|0.111952|0.107543|0.083140|0.084209|0.110735|0.298972|0.500000|
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