Version2.2
2021-02-11T22:09:20Z
10.1021/jm300687e
Gaussian16
RevisionB.01
SBUNGAY
28-Dec-2020
#N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2)
DUDE c1ccc2=[NH+][C@@H]3[C@@H](N(CCC3=c2c1)C(=O)CCc4ccncc4)C5CCCCC5 C64053764
RHF
6-31G(d)
(6D,7F)
c1ccc2=[NH+][C@@H]3[C@@H](N(CCC3=c2c1)C(=O)CCc4ccncc4)C5CCCCC5
C01[X(C25H30N3O1)]
171
C1
495
O=C(N1CCC2=c3c(=[NH+][C@@H]2[C@@H]1C1CCCCC1)cccc3)CCc1ccncc1
O=C(N1CCC2=c3c(=[NH+][C@@H]2[C@@H]1C1CCCCC1)cccc3)CCc1ccncc1
O=C(CCc1ccncc1)N2CCC3=C4C=CC=CC4=[NH+][C@@H]3[C@@H]2C5CCCCC5
InChIKey=ONWUTTKWCCKSHX-DQEYMECFSA-O
InChI=1S/C25H29N3O/c29-23(11-10-18-12-15-26-16-13-18)28-17-14-21-20-8-4-5-9-22(20)27-24(21)25(28)19-6-2-1-3-7-19/h4-5,8-9,12-13,15-16,19,24-25H,1-3,6-7,10-11,14,17H2/p+1/t24-,25-/m0/s1
InChI=1/C25H29N3O/c29-23(11-10-18-12-15-26-16-13-18)28-17-14-21-20-8-4-5-9-22(20)27-24(21)25(28)19-6-2-1-3-7-19/h4-5,8-9,12-13,15-16,19,24-25H,1-3,6-7,10-11,14,17H2/p+1/t24-,25-/m0/s1/fC25H30N3O/h27H/q+1
c1ccc2=[NH+][C@@H]3[C@@H](N(CCC3=c2c1)C(=O)CCc4ccncc4)C5CCCCC5
C01[X(C25H30N3O1)]
171
C01
495
O=C(N1CCC2=c3c(=[NH+][C@@H]2[C@@H]1C1CCCCC1)cccc3)CCc1ccncc1
O=C(N1CCC2=[C]3[C]([NH][C@@H]2[C@@H]1C1CCCCC1)[CH]=[CH][CH]=[CH]3)CC[C]1[CH][CH][N][CH][CH]1
O=C(CC[C]1[CH][CH][N][CH][CH]1)N2CCC3=C4C=CC=C[C]4N[C@@H]3[C@@H]2C5CCCCC5
InChIKey=CXYLWKFQULIDGO-DQEYMECFSA-N
InChI=1S/C25H30N3O/c29-23(11-10-18-12-15-26-16-13-18)28-17-14-21-20-8-4-5-9-22(20)27-24(21)25(28)19-6-2-1-3-7-19/h4-5,8-9,12-13,15-16,19,24-25,27H,1-3,6-7,10-11,14,17H2/t24-,25-/m0/s1
InChI=1/C25H30N3O/c29-23(11-10-18-12-15-26-16-13-18)28-17-14-21-20-8-4-5-9-22(20)27-24(21)25(28)19-6-2-1-3-7-19/h4-5,8-9,12-13,15-16,19,24-25,27H,1-3,6-7,10-11,14,17H2/t24-,25-/m0/s1
2706.5282193111
-1202.2077327
1-A
15690.4397
104
391
495
|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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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7.81858
-14.6392 -5.7411 -0.9654
15.7543
|XX|YY|ZZ|XY|XZ|YZ|
-122.3727 -139.6394 -162.9885 28.2170 -3.3307 1.0701
|XX|YY|ZZ|XY|XZ|YZ|
19.2942 2.0275 -21.3217 28.2170 -3.3307 1.0701
|XXX|YYY|ZZZ|XYY|XXY|XXZ|XZZ|YZZ|YYZ|XYZ|
-565.8484 -19.8666 2.8174 -65.5163 -107.2805 67.3693 -64.3794 -18.5066 -25.0080 -45.1310
|XXXX|YYYY|ZZZZ|XXXY|XXXZ|YYYX|YYYZ|ZZZX|ZZZY|XXYY|XXZZ|YYZZ|XXYZ|YYXZ|ZZXY|
-16223.0846 -4227.3353 -1093.2280 1287.0192 235.4643 95.2790 79.3834 -62.3604 22.0846 -2692.7526 -2793.7436 -872.0593 -85.8990 124.2628 85.4347
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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171
|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|
15.4743 20.5174 30.8478 38.1988 41.5671 45.8129 65.9421 81.6321 93.4678 128.0802 137.1638 152.8227 172.7054 204.6662 216.9173 230.3518 252.0924 275.7913 294.1349 315.8224 351.0705 359.6665 373.8893 385.4778 433.4220 439.3352 458.0182 467.3809 492.3325 501.4329 522.1271 538.9940 547.8266 566.3008 580.7477 589.4715 600.3973 615.6307 631.7402 639.4124 647.3258 711.0928 723.6950 737.0342 778.7809 820.6249 826.3081 841.6952 846.4719 856.5761 863.1801 870.5329 875.1020 897.4750 907.0634 927.6729 948.5486 952.7521 954.6931 972.3912 975.8209 977.7004 1005.8881 1009.6294 1025.7565 1051.9642 1062.1773 1079.8996 1092.8991 1097.4684 1108.5577 1115.9602 1120.4073 1123.3813 1130.8879 1133.1867 1141.9194 1157.2270 1171.2320 1176.0096 1178.0491 1180.1159 1183.4679 1196.9515 1215.4974 1238.1601 1239.6932 1250.0984 1271.4127 1294.9964 1301.6500 1313.3267 1316.0316 1320.7882 1331.0383 1345.9047 1349.0677 1352.3084 1381.2589 1399.3076 1407.1906 1412.4158 1416.3496 1427.9880 1441.4430 1454.4595 1462.8121 1465.6817 1469.6968 1494.2071 1498.2853 1505.5772 1517.0546 1524.3110 1525.8726 1533.9317 1535.2632 1538.0941 1542.2128 1557.5597 1576.9755 1577.6737 1581.6890 1598.7473 1608.9050 1614.4355 1631.6853 1635.9810 1637.9651 1640.2232 1640.7210 1645.2533 1660.7200 1667.4941 1681.8388 1742.8314 1765.7053 1774.9426 1814.3288 1846.1244 1947.2027 3172.5805 3184.8968 3189.1174 3193.6114 3198.4768 3204.4539 3209.4560 3211.9973 3226.9120 3245.7589 3250.6935 3252.2740 3254.1371 3254.2177 3271.6345 3275.9939 3279.1548 3292.6434 3300.2483 3346.1030 3360.2871 3361.5055 3365.8858 3379.7448 3384.5107 3389.8663 3400.0728 3408.9373 3418.2904 3871.1943
5.5331 3.8722 5.4096 4.6258 5.2912 3.0051 5.3364 3.8007 4.4024 3.7894 2.5424 3.6841 3.3551 5.0615 4.9284 2.6894 2.3163 4.5860 5.1455 3.5350 1.9364 2.9276 3.0829 3.3651 3.0055 2.6581 2.4274 3.0091 3.1075 3.5127 2.5852 3.6932 2.7621 4.2710 4.4354 2.3076 1.3046 4.0068 3.7622 2.7361 2.8915 4.2863 4.6989 6.8806 3.5249 3.7191 3.6396 3.3779 2.9833 1.4725 1.5000 1.6490 2.2630 2.8396 1.7973 2.0380 2.7522 1.5349 3.1945 2.2939 1.8342 1.2487 2.8119 1.6512 2.1639 3.1026 2.5830 2.6325 4.8968 1.5351 2.0555 2.0363 1.3552 1.8883 1.4476 3.4004 1.5230 1.3914 3.1064 2.2296 1.9057 2.2960 1.9979 1.3711 3.0590 2.2693 2.3716 1.6904 1.4388 1.3234 1.5698 1.5147 1.4174 1.4887 2.5095 2.4238 1.5117 1.2655 1.3724 1.5098 1.2776 1.4668 1.3963 1.4088 1.1850 1.4084 1.3456 1.3183 1.5281 1.2398 1.4845 1.4932 1.4291 1.3705 1.3870 2.2927 1.5928 1.6529 1.5930 1.5318 2.4209 2.0941 2.2029 1.6519 1.2895 1.1197 1.1102 1.0908 2.0644 1.1040 1.1404 1.1027 1.1007 1.0916 2.2521 5.1131 4.7242 6.7287 5.2749 6.1469 12.1669 1.0831 1.0736 1.0752 1.0689 1.0683 1.0671 1.0648 1.0690 1.0831 1.0964 1.0923 1.0666 1.0993 1.0981 1.0912 1.0903 1.0836 1.0877 1.1060 1.0870 1.0892 1.0894 1.0979 1.0954 1.0981 1.0905 1.0904 1.0980 1.0996 1.0818
0.0008 0.0010 0.0030 0.0040 0.0054 0.0037 0.0137 0.0149 0.0227 0.0366 0.0282 0.0507 0.0590 0.1249 0.1366 0.0841 0.0867 0.2055 0.2623 0.2077 0.1406 0.2231 0.2539 0.2946 0.3326 0.3023 0.3000 0.3873 0.4438 0.5204 0.4152 0.6322 0.4884 0.8070 0.8814 0.4724 0.2771 0.8947 0.8847 0.6591 0.7139 1.2770 1.4500 2.2022 1.2596 1.4756 1.4641 1.4099 1.2594 0.6366 0.6585 0.7363 1.0211 1.3476 0.8712 1.0333 1.4590 0.8209 1.7154 1.2779 1.0291 0.7033 1.6763 0.9917 1.3415 2.0229 1.7170 1.8088 3.4461 1.0894 1.4883 1.4942 1.0023 1.4040 1.0908 2.5726 1.1701 1.0978 2.5107 1.8167 1.5583 1.8840 1.6487 1.1574 2.6628 2.0497 2.1474 1.5564 1.3703 1.3076 1.5670 1.5393 1.4464 1.5301 2.6195 2.5869 1.6210 1.3635 1.5427 1.7418 1.4906 1.7240 1.6503 1.6926 1.4506 1.7554 1.6964 1.6686 1.9447 1.6309 1.9634 1.9943 1.9378 1.8761 1.9027 3.1784 2.2119 2.3039 2.2323 2.1894 3.5472 3.0710 3.2470 2.4877 1.9667 1.7194 1.7414 1.7201 3.2633 1.7500 1.8087 1.7585 1.7886 1.7884 3.7533 9.1505 8.6779 12.4896 10.2306 12.3431 27.1801 6.4232 6.4164 6.4427 6.4231 6.4393 6.4560 6.4620 6.4978 6.6450 6.8054 6.8008 6.6469 6.8588 6.8515 6.8817 6.8943 6.8649 6.9477 7.0975 7.1707 7.2462 7.2530 7.3281 7.3722 7.4110 7.3834 7.4268 7.5178 7.5704 9.5514
0.9219 0.1906 0.7819 0.7470 1.3270 0.0263 4.1004 1.6068 2.2274 0.3050 1.9450 0.2924 1.7247 1.0826 1.3736 1.0190 0.8676 9.3598 2.0670 1.5780 1.6715 1.7639 2.5980 0.9357 1.3180 0.0257 1.0864 0.4073 4.4747 9.8465 38.1405 14.8887 0.6316 24.3235 8.0220 29.2914 83.4056 14.0478 8.1177 6.2092 23.9231 24.8772 7.2907 0.5278 5.6263 24.3822 1.5338 0.5795 28.3345 79.6238 0.2111 3.5245 32.7559 19.9314 14.1735 5.2101 11.9446 7.7453 4.6732 0.8543 4.0751 0.0338 3.0934 0.3739 8.3696 13.2944 4.4419 38.8817 3.7731 0.3171 4.5440 16.3001 0.8346 3.1180 0.1245 18.9110 5.0464 2.0956 16.2546 3.4483 1.4112 7.6062 0.4551 2.7744 26.1042 3.6790 2.0391 68.9899 45.1481 103.9112 25.5572 118.1459 10.6528 17.2548 1.2022 8.7792 43.3221 9.6011 48.3316 9.8218 2.8207 30.9450 26.2964 6.7449 16.9945 17.9529 20.4713 2.9829 51.9156 0.6649 39.4973 29.4842 1.9631 24.2177 33.2584 50.0644 8.7195 1.6667 17.8581 3.9720 274.0680 49.8007 111.2620 6.1923 28.2908 4.3143 4.2702 4.4349 129.1258 14.6086 8.6328 4.5054 0.3306 8.9917 7.6690 9.9336 120.8157 36.5463 103.7685 522.2432 264.1332 8.6253 17.0836 12.3450 9.6172 12.1534 69.3018 17.7833 1.7117 3.3092 47.6048 67.9839 13.0974 35.8983 24.9140 48.7772 62.4863 6.9311 25.0036 12.9864 5.0899 8.2520 9.9113 8.8989 55.3046 6.4782 2.0064 0.0267 0.3383 1.4132 153.6099
1.4167 5.6482 4.1075 4.1244 2.3714 0.3428 0.4937 5.3423 1.6138 2.7962 0.5805 0.9805 0.6226 3.1295 1.1883 0.5795 0.4297 0.8816 1.4843 4.8298 0.1167 0.8216 1.0364 2.5631 3.8199 0.0395 1.0649 1.0344 1.8341 1.8413 1.4271 9.7885 1.1227 4.0029 3.5780 1.5404 0.6431 0.1825 1.1982 1.5849 1.4608 2.7061 3.8241 6.4258 9.6728 3.2948 4.3540 2.7383 4.0236 10.0256 1.9893 5.0724 7.2428 2.1661 12.0072 4.9695 6.2880 1.2525 1.5913 1.7161 1.8293 2.0757 2.6264 5.2670 6.9137 2.1070 27.8503 6.6694 21.0578 4.7206 0.3593 3.5576 5.5010 14.8070 1.1896 17.4491 8.2241 3.0227 3.5435 5.3832 3.7003 10.3795 4.5701 1.1622 46.8425 2.3202 11.0043 20.8870 17.8008 12.8364 16.9722 9.2950 3.1792 50.3649 12.0375 6.4048 24.3907 7.1254 15.9119 72.8859 3.6183 33.0523 16.2683 10.5540 16.8456 1.7344 11.0825 8.0925 18.1054 0.6408 7.1129 2.2099 1.1499 4.3872 35.9782 89.4032 2.5536 24.5908 4.8785 14.0277 19.5233 7.1074 52.6567 20.7289 50.3753 35.6848 32.0467 20.5507 94.8404 11.1599 5.4725 1.5637 1.7510 9.4656 0.7321 81.8476 16.1965 6.4721 17.0131 46.2433 7.7988 20.1075 4.4134 177.1059 19.1520 17.1994 40.6804 39.9527 94.1819 134.4153 104.6481 170.8212 47.5090 79.3610 48.6594 38.8293 64.1738 85.0648 61.8961 23.0918 33.2262 62.1182 50.8310 113.1240 32.3066 260.2683 63.5067 76.3557 116.1813 245.5050 59.0032
0.7497 0.7500 0.7496 0.7408 0.7179 0.6987 0.7264 0.7488 0.5871 0.7320 0.6234 0.2579 0.7434 0.2599 0.7285 0.4007 0.3091 0.7414 0.1847 0.5198 0.3233 0.4246 0.6290 0.1442 0.4347 0.6770 0.3210 0.7431 0.3373 0.6960 0.2538 0.1359 0.5642 0.4729 0.3921 0.7330 0.2541 0.7498 0.6480 0.5392 0.7398 0.6801 0.5974 0.7500 0.3752 0.2011 0.0686 0.2554 0.6622 0.6739 0.3157 0.1578 0.1791 0.5375 0.0852 0.3045 0.4565 0.5436 0.5595 0.3657 0.3670 0.7500 0.6512 0.3201 0.4094 0.2737 0.2682 0.4449 0.1356 0.2249 0.5517 0.6135 0.7080 0.6769 0.6684 0.2793 0.6851 0.7498 0.1647 0.7493 0.2967 0.5234 0.1658 0.6418 0.4884 0.7035 0.6610 0.5770 0.3676 0.1040 0.4779 0.3033 0.6314 0.3294 0.0924 0.7500 0.4070 0.6676 0.6116 0.2910 0.7039 0.3087 0.6616 0.5391 0.7389 0.5587 0.4893 0.5315 0.5284 0.7431 0.4576 0.3239 0.7498 0.4293 0.2254 0.1926 0.1178 0.1793 0.6568 0.6923 0.3621 0.3584 0.1346 0.5216 0.3371 0.4265 0.6051 0.6933 0.1328 0.4722 0.1620 0.6584 0.7048 0.6958 0.3137 0.6503 0.3385 0.7496 0.7359 0.4632 0.3994 0.3876 0.6871 0.2122 0.4972 0.6463 0.2711 0.0931 0.2015 0.2476 0.5750 0.1546 0.1304 0.6241 0.5735 0.6276 0.2553 0.3449 0.1256 0.7427 0.1959 0.7499 0.7500 0.3754 0.6399 0.1339 0.6082 0.7492 0.3284 0.1435 0.3095
0.8569 0.8571 0.8569 0.8511 0.8358 0.8227 0.8415 0.8564 0.7398 0.8453 0.7680 0.4100 0.8528 0.4125 0.8429 0.5722 0.4722 0.8515 0.3118 0.6840 0.4886 0.5961 0.7722 0.2521 0.6059 0.8074 0.4860 0.8526 0.5044 0.8208 0.4048 0.2393 0.7214 0.6422 0.5633 0.8459 0.4052 0.8570 0.7864 0.7006 0.8504 0.8096 0.7479 0.8571 0.5457 0.3349 0.1283 0.4069 0.7968 0.8052 0.4799 0.2726 0.3038 0.6992 0.1569 0.4669 0.6268 0.7043 0.7176 0.5356 0.5370 0.8571 0.7887 0.4849 0.5810 0.4298 0.4230 0.6158 0.2388 0.3673 0.7111 0.7605 0.8291 0.8074 0.8012 0.4367 0.8131 0.8570 0.2829 0.8567 0.4576 0.6871 0.2845 0.7818 0.6563 0.8259 0.7959 0.7318 0.5376 0.1885 0.6467 0.4654 0.7740 0.4956 0.1692 0.8571 0.5785 0.8007 0.7590 0.4508 0.8262 0.4717 0.7963 0.7006 0.8499 0.7169 0.6571 0.6941 0.6914 0.8526 0.6279 0.4894 0.8570 0.6007 0.3679 0.3230 0.2108 0.3041 0.7928 0.8182 0.5316 0.5277 0.2373 0.6856 0.5042 0.5980 0.7540 0.8189 0.2345 0.6415 0.2788 0.7941 0.8268 0.8206 0.4776 0.7881 0.5058 0.8569 0.8479 0.6332 0.5708 0.5586 0.8145 0.3501 0.6641 0.7851 0.4266 0.1704 0.3355 0.3970 0.7301 0.2678 0.2308 0.7686 0.7289 0.7712 0.4068 0.5129 0.2232 0.8524 0.3276 0.8571 0.8571 0.5458 0.7804 0.2363 0.7563 0.8566 0.4945 0.2510 0.4726
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 58 59
6 6 6 6 7 1 6 1 6 1 7 6 6 6 6 6 6 8 6 6 6 6 6 7 6 6 6 6 6 6 6 6 1 1 1 1 1 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 12.00000 12.00000 14.00307 1.00783 12.00000 1.00783 12.00000 1.00783 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 15.99491 12.00000 12.00000 12.00000 12.00000 12.00000 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 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 1.00783 1.00783 1.00783 1.00783 1.00783
6876.4427 22663.7375 26979.3660
0.99996 -0.00863 0.00078 0.00863 0.99996 -0.00371 -0.00075 0.00371 0.99999
1
0.01260 0.00382 0.00321
0.26245 0.07963 0.06689
22.26 29.52 44.38 54.96 59.81 65.91 94.88 117.45 134.48 184.28 197.35 219.88 248.48 294.47 312.10 331.42 362.70 396.80 423.19 454.40 505.11 517.48 537.94 554.62 623.60 632.11 658.99 672.46 708.36 721.45 751.22 775.49 788.20 814.78 835.57 848.12 863.84 885.76 908.93 919.97 931.36 1023.10 1041.24 1060.43 1120.49 1180.70 1188.87 1211.01 1217.88 1232.42 1241.92 1252.50 1259.08 1291.27 1305.06 1334.71 1364.75 1370.80 1373.59 1399.05 1403.99 1406.69 1447.25 1452.63 1475.83 1513.54 1528.24 1553.73 1572.44 1579.01 1594.97 1605.62 1612.02 1616.30 1627.10 1630.40 1642.97 1664.99 1685.14 1692.02 1694.95 1697.92 1702.75 1722.15 1748.83 1781.44 1783.64 1798.61 1829.28 1863.21 1872.78 1889.58 1893.48 1900.32 1915.07 1936.46 1941.01 1945.67 1987.32 2013.29 2024.63 2032.15 2037.81 2054.56 2073.91 2092.64 2104.66 2108.79 2114.57 2149.83 2155.70 2166.19 2182.70 2193.14 2195.39 2206.99 2208.90 2212.97 2218.90 2240.98 2268.92 2269.92 2275.70 2300.24 2314.86 2322.81 2347.63 2353.81 2356.67 2359.92 2360.63 2367.15 2389.41 2399.15 2419.79 2507.55 2540.46 2553.75 2610.41 2656.16 2801.59 4564.64 4582.36 4588.43 4594.89 4601.89 4610.49 4617.69 4621.35 4642.81 4669.92 4677.02 4679.30 4681.98 4682.09 4707.15 4713.42 4717.97 4737.38 4748.32 4814.30 4834.70 4836.46 4842.76 4862.70 4869.56 4877.26 4891.95 4904.70 4918.16 5569.79
0.550089
0.573352
0.574297
0.493634
-1201.657643
-1201.634380
-1201.633436
-1201.714099
2.705450D-04
MUNgauss
RevisionA2.1
retrievium
11-Feb-2021
DUDE c1ccc2=[NH+][C@@H]3[C@@H](N(CCC3=c2c1)C(=O)CCc4ccncc4)C5CCCCC5 C64053764
RHF
6-31G(d)
(6D,10F)
C1
388.238888
|X|Y|Z|
107.481979 57.161302 29.504052
56.594359
28
|36.858105|
|13.171379|36.858105|
|7.708174|14.056946|36.858105|
|6.813472|8.073664|13.446135|36.858105|
|4.654116|5.256715|7.715732|14.489713|53.358707|
|3.951514|4.644687|6.820531|9.283955|26.017182|0.500000|
|4.095808|4.147092|5.189933|8.349145|17.911569|0.244206|36.858105|
|3.603252|3.649424|4.453104|6.432020|12.524925|0.208887|17.525774|0.500000|
|3.272900|3.286109|3.917735|5.378307|9.937963|0.174589|12.147847|0.248094|36.858105|
|2.871619|2.957445|3.553523|4.626547|8.780281|0.174070|8.870468|0.226605|17.696975|0.500000|
|2.978911|2.862627|3.232931|4.238144|6.922593|0.122979|8.015424|0.205667|13.044085|0.258808|53.358707|
|3.258611|2.974277|3.216849|4.170828|6.148197|0.105882|6.559623|0.161460|7.720949|0.158030|17.885009|36.858105|
|4.100639|3.570345|3.794417|5.109344|6.988353|0.114300|7.400025|0.182915|6.316863|0.134185|10.504794|12.325053|36.858105|
|5.135877|4.653840|5.300388|8.452529|11.316924|0.162426|12.732319|0.249493|7.535017|0.154826|9.375849|7.695212|12.777729|36.858105|
|7.960709|6.887996|7.658566|13.203091|11.486080|0.164465|8.177608|0.175335|5.397693|0.121234|6.400425|5.150749|7.338715|14.051827|36.858105|
|14.198655|7.865503|6.609249|7.640721|7.200664|0.117636|5.067589|0.120573|3.910612|0.091759|4.947206|4.159342|5.719655|7.419641|13.210404|36.858105|
|2.538824|2.468435|2.769844|3.479165|5.668695|0.106481|5.932471|0.180376|7.831605|0.217432|18.741603|7.620817|5.612557|5.014805|3.719665|3.002950|36.858105|
|2.395041|2.390784|2.730096|3.379366|5.701330|0.112337|5.630852|0.182427|7.111759|0.241955|11.564052|5.348245|4.462176|4.386687|3.420777|2.759896|15.902270|73.516695|
|2.270677|2.164920|2.353307|2.852224|4.380448|0.082660|4.237720|0.127042|4.980686|0.134299|10.422124|6.480233|4.914886|4.027655|3.130682|2.670717|12.539598|14.243325|36.858105|
|1.956588|1.893662|2.055704|2.421624|3.713601|0.072307|3.385282|0.103646|3.843458|0.110605|6.814447|4.272238|3.585051|3.142969|2.572562|2.238602|7.522373|12.275387|12.420224|36.858105|
|1.779618|1.705179|1.816875|2.098377|3.124463|0.060747|2.760814|0.082750|3.034586|0.085076|5.195925|3.578160|3.101844|2.676994|2.252733|2.021262|4.926969|7.958491|7.592831|12.595550|36.858105|
|1.646483|1.577041|1.669275|1.905834|2.811929|0.054872|2.439705|0.071176|2.727021|0.076128|4.569415|3.217212|2.744800|2.384600|2.040611|1.855104|4.068942|6.580758|5.736463|7.527934|13.724257|36.858105|
|1.520451|1.450139|1.518192|1.710736|2.484930|0.048525|2.115823|0.061379|2.308725|0.063907|3.764328|2.738206|2.414676|2.104821|1.835969|1.700030|3.197283|5.231483|4.216458|5.025101|7.971308|13.759058|36.858105|
|1.496326|1.422047|1.480335|1.660157|2.391722|0.046642|2.023712|0.059184|2.150922|0.059298|3.471673|2.559128|2.334707|2.034436|1.787794|1.669704|2.921460|4.816406|3.780742|4.424857|6.820330|7.988633|14.428745|53.358707|
|1.589545|1.509515|1.575742|1.777352|2.567483|0.049944|2.189141|0.065102|2.288026|0.063124|3.717568|2.725749|2.535121|2.200018|1.919280|1.782410|3.189488|5.273256|4.190966|5.025318|7.970864|7.069827|8.446142|19.646838|36.858105|
|1.740206|1.658540|1.750960|2.004438|2.939943|0.057065|2.560441|0.077523|2.691602|0.074754|4.482846|3.196321|2.936017|2.533724|2.163390|1.969742|4.052550|6.669405|5.670538|7.530261|13.727445|8.042214|7.070348|10.874395|13.755724|36.858105|
|3.242856|3.274640|3.832133|4.929123|8.131899|0.148769|7.140880|0.149929|12.295637|0.246896|10.298634|6.219286|5.050941|5.850182|4.870257|3.763399|5.207987|8.493058|3.893931|3.132411|2.600879|2.437045|2.102079|2.647436|2.023135|2.310865|36.858105|
|3.105068|3.328304|4.037220|4.849208|8.127095|0.166881|5.747637|0.127538|7.441415|0.197831|6.723062|4.188267|3.780238|4.567871|4.256573|3.389065|3.958143|7.027696|3.079889|2.638403|2.224450|2.096881|1.835124|2.328008|1.775335|2.004948|12.346219|36.858105|
|2.820042|3.001463|3.454154|3.828241|5.758792|0.117825|4.035014|0.094003|4.847816|0.128598|5.131058|3.442746|3.117611|3.572080|3.484891|2.985423|3.135562|5.485471|2.596928|2.267403|1.969203|1.897785|1.685728|2.135003|1.607036|1.782562|7.457636|12.428119|36.858105|
|2.391228|2.468979|2.752068|3.056222|4.576646|0.092786|3.422564|0.082659|4.310210|0.116684|4.949386|3.325441|2.872086|3.095919|2.921957|2.560818|3.103125|5.374725|2.635631|2.320126|2.029101|1.994955|1.767044|2.207971|1.640432|1.810222|6.344540|7.516844|12.473276|36.858105|
|2.448549|2.443936|2.682347|3.073724|4.577979|0.089350|3.658892|0.087914|4.869889|0.125144|5.970574|4.105960|3.320401|3.413583|3.095218|2.706516|3.610855|5.961461|3.095331|2.636894|2.303366|2.282362|2.002088|2.474622|1.829484|2.025608|7.461135|6.481252|7.587757|12.471817|36.858105|
|2.628588|2.611580|2.930434|3.533403|5.531438|0.105960|4.791707|0.113434|7.517131|0.185836|9.043329|5.587380|4.157379|4.248795|3.598512|2.996471|5.070529|8.118494|4.027904|3.277363|2.743310|2.654185|2.265965|2.788897|2.089361|2.370425|12.351800|7.602383|6.481716|7.519524|12.439075|36.858105|
|17.756452|8.770692|5.586404|4.926553|5.019228|0.089958|3.350841|0.083950|2.792303|0.068995|3.543808|2.869272|3.523214|4.102008|5.628904|9.044694|2.257838|3.785740|2.062743|1.795902|1.656506|1.543331|1.438788|1.935363|1.504771|1.630184|2.795343|2.684361|2.505955|2.168022|2.221514|2.343241|0.500000|
|8.799968|17.722919|9.093219|5.701564|5.713671|0.108547|3.394970|0.085154|2.803607|0.071580|3.364751|2.550680|2.975738|3.686378|4.961206|5.656859|2.173325|3.773749|1.930524|1.713919|1.556653|1.448416|1.340523|1.792871|1.393196|1.519207|2.827575|2.934048|2.727629|2.266934|2.214315|2.321182|0.215664|0.500000|
|5.521043|8.948951|17.752149|8.752129|9.231723|0.192791|4.538246|0.111913|3.596680|0.094239|4.006195|2.847738|3.227397|4.300094|5.496019|4.816354|2.581680|4.625143|2.191955|1.949438|1.721677|1.586762|1.444136|1.914233|1.493508|1.656581|3.549942|3.954941|3.422759|2.705040|2.563308|2.766417|0.123166|0.216847|0.500000|
|3.303413|3.004058|3.212124|4.076020|5.840009|0.101348|5.719787|0.133481|7.045904|0.144336|12.484298|17.621161|8.819386|6.714617|4.986552|4.168209|5.781760|7.875383|5.045020|3.608567|3.118458|2.917466|2.525022|3.189000|2.441394|2.784801|7.057720|4.526354|3.858203|3.773451|4.909544|6.566516|0.081263|0.071821|0.078963|0.500000|
|2.853966|2.593339|2.749753|3.416965|4.954811|0.088201|4.923769|0.130418|5.624039|0.128124|12.406291|17.700918|8.830563|5.608783|4.127190|3.551668|7.202439|8.843389|7.689876|4.770217|4.139264|3.727173|3.151935|3.986687|3.114396|3.662864|4.765856|3.455110|2.957212|2.947258|3.640292|4.714631|0.071559|0.062919|0.068537|0.305586|0.500000|
|4.351399|3.580671|3.612130|4.597284|5.870401|0.098196|5.473876|0.135771|4.848586|0.107519|7.626949|8.723453|17.593922|8.900066|6.814847|6.261343|4.360807|6.374657|4.088876|3.109381|2.806551|2.541853|2.288470|3.034037|2.394801|2.698334|4.326335|3.360891|2.903888|2.693242|3.113800|3.697345|0.106505|0.083418|0.084656|0.217099|0.206381|0.500000|
|3.685907|3.258082|3.455653|4.504717|6.279943|0.106198|6.469002|0.185325|5.383582|0.123495|9.207064|8.806872|17.518668|9.077010|5.997512|4.906442|5.739671|8.203211|5.305925|3.899083|3.381265|2.895890|2.549710|3.413385|2.792035|3.289706|4.157127|3.279563|2.721721|2.534529|2.876133|3.559094|0.089620|0.076686|0.083164|0.174007|0.218704|0.302083|0.500000|
|9.025628|5.587098|4.815665|5.495345|5.835128|0.098124|4.418777|0.108433|3.602200|0.084587|4.817812|4.266717|6.009468|6.551422|8.710811|17.745199|2.946765|4.722656|2.705174|2.252072|2.064989|1.901592|1.755007|2.356258|1.846281|2.025932|3.467485|3.038852|2.727131|2.412737|2.605991|2.873636|0.215550|0.124041|0.105227|0.118967|0.104166|0.206499|0.143639|0.500000|
|2.384115|2.234790|2.398692|2.911377|4.361210|0.080984|4.221519|0.128254|4.555740|0.118448|9.199378|6.667058|5.552177|4.264303|3.291700|2.842331|8.904413|11.152233|17.523116|8.837672|6.983157|5.162651|4.078753|5.256337|4.460244|6.066506|3.579896|2.857896|2.426492|2.418402|2.810047|3.549686|0.060318|0.055156|0.061369|0.138537|0.233783|0.128513|0.181072|0.081333|0.500000|
|2.201517|2.084428|2.241793|2.687632|4.054249|0.076406|3.830001|0.109013|4.654986|0.122328|9.605791|6.620878|4.655300|3.753868|2.972621|2.583666|8.902526|10.864323|17.555003|8.813157|6.945827|6.146545|4.483017|5.235504|4.031474|5.075388|3.923249|3.052505|2.640856|2.751112|3.340483|4.315916|0.055958|0.051832|0.057941|0.152363|0.238475|0.112160|0.131642|0.073458|0.304112|0.500000|
|1.861077|1.821060|1.988118|2.324653|3.598114|0.071127|3.220579|0.096808|3.796001|0.112954|6.445667|3.905253|3.223660|2.918532|2.422831|2.106159|6.904038|12.338786|8.859243|17.589873|8.891134|7.072806|4.705078|5.405604|4.236463|5.674268|3.171983|2.709184|2.340610|2.437498|2.762267|3.431909|0.047469|0.045999|0.052871|0.095096|0.117200|0.078273|0.094046|0.058354|0.173779|0.211471|0.500000|
|1.969567|1.921116|2.098227|2.469122|3.815678|0.074943|3.451401|0.109834|3.751865|0.110239|6.334740|3.919966|3.485086|3.145179|2.590232|2.241768|6.931462|12.837754|8.855896|17.604835|8.890303|5.650672|4.227784|5.406498|4.718300|7.119416|2.988470|2.575792|2.191265|2.200603|2.442845|3.012933|0.050087|0.048331|0.055522|0.091551|0.116698|0.083315|0.108019|0.062126|0.211463|0.173565|0.304675|0.500000|
|1.637289|1.575962|1.674890|1.912249|2.837801|0.055594|2.456817|0.070722|2.823930|0.079365|4.705022|3.254314|2.702094|2.374035|2.033133|1.840054|4.149427|6.733204|5.579255|6.908328|8.857262|17.710025|8.925120|7.761976|5.054684|5.670000|2.568285|2.205799|2.008408|2.147982|2.481221|2.883845|0.042551|0.040225|0.044359|0.083602|0.103392|0.069380|0.077363|0.052124|0.131190|0.177182|0.208623|0.142138|0.500000|
|1.434723|1.370019|1.429445|1.598928|2.311858|0.045276|1.946679|0.055845|2.133533|0.059017|3.422007|2.503517|2.205295|1.939712|1.709827|1.594173|2.834150|4.665622|3.580528|4.083895|5.654524|8.911247|17.708922|12.721556|5.925134|5.053360|1.982659|1.743721|1.622900|1.716984|1.944473|2.161928|0.037869|0.035326|0.037867|0.065450|0.079220|0.058654|0.063703|0.045720|0.095353|0.108223|0.111109|0.097031|0.215121|0.500000|
|1.544088|1.463952|1.519242|1.700557|2.435337|0.047412|2.052677|0.061151|2.104269|0.057916|3.359174|2.486355|2.377477|2.079289|1.836205|1.722322|2.824381|4.719453|3.552421|4.084188|5.654289|5.052968|5.924742|12.723634|17.707375|8.909624|1.867001|1.653885|1.501775|1.521686|1.682054|1.903884|0.040810|0.037668|0.040017|0.062136|0.077836|0.063006|0.073188|0.049678|0.107231|0.094109|0.097284|0.111514|0.109248|0.130008|0.500000|
|1.815886|1.732730|1.833539|2.104491|3.090022|0.059935|2.694293|0.083339|2.754042|0.076625|4.538317|3.215223|3.060135|2.661449|2.269638|2.058047|4.117976|6.907803|5.470469|6.911817|8.859041|5.670050|5.054915|7.762461|8.923559|17.709598|2.320386|2.024175|1.782206|1.784356|1.976849|2.323107|0.047116|0.043999|0.048139|0.076713|0.100230|0.077383|0.097915|0.058608|0.171741|0.128279|0.143048|0.211420|0.123726|0.109254|0.215079|0.500000|
|3.716970|3.640224|4.140332|5.345233|7.936785|0.137633|6.719794|0.137823|8.742707|0.174127|8.944714|6.535250|5.597116|6.536351|5.655552|4.420216|4.513570|7.136484|3.592887|2.869224|2.450883|2.307993|2.022100|2.568282|1.960300|2.213187|17.482584|8.887796|6.847783|5.681638|6.835300|8.856303|0.088306|0.085989|0.102752|0.229220|0.136177|0.139211|0.121030|0.113235|0.095217|0.101949|0.079094|0.075958|0.066898|0.053145|0.050592|0.061790|0.500000|
|3.535952|3.961696|5.101508|6.138112|10.524416|0.224005|6.283486|0.136033|6.740187|0.176595|6.119147|3.929596|3.805348|4.913430|4.871469|3.783111|3.651699|6.547047|2.869522|2.474788|2.101514|1.962089|1.732294|2.223402|1.708418|1.926001|8.731734|17.597480|8.911845|5.512319|4.853593|5.501603|0.083090|0.095658|0.141079|0.115022|0.089903|0.094308|0.092196|0.090967|0.075694|0.077628|0.069516|0.068257|0.056586|0.045581|0.044577|0.054609|0.212894|0.500000|
|2.724479|2.933825|3.551048|4.183602|7.252075|0.159543|5.229490|0.124440|6.926115|0.218610|6.435222|3.808320|3.402839|3.997154|3.658521|2.948525|4.047611|7.578769|3.107925|2.734422|2.274609|2.140205|1.859890|2.349964|1.792695|2.034970|8.838576|17.494158|8.852787|6.800137|5.718648|6.891701|0.066209|0.072997|0.099297|0.109900|0.089724|0.083264|0.084872|0.074253|0.078626|0.084537|0.079494|0.074693|0.062879|0.049043|0.046255|0.057060|0.174187|0.303315|0.500000|
|3.109598|3.276773|3.677583|4.002913|5.668253|0.111926|3.925873|0.090257|4.469406|0.113033|4.884410|3.455526|3.205588|3.683058|3.720354|3.268815|2.938629|5.029740|2.482650|2.147879|1.890497|1.824137|1.634728|2.082198|1.567051|1.727274|6.739625|8.850066|17.498035|8.857696|6.810929|5.678059|0.076868|0.082533|0.099063|0.110281|0.082215|0.085008|0.076529|0.082771|0.065561|0.070508|0.060756|0.057594|0.053259|0.043772|0.040854|0.048020|0.202396|0.216293|0.173754|0.500000|
|2.645001|2.888150|3.337394|3.540714|5.290062|0.112739|3.554162|0.085149|4.049484|0.111788|4.365183|2.924722|2.720823|3.130419|3.127798|2.723960|2.767387|4.952886|2.319482|2.070522|1.809588|1.744145|1.559727|1.984983|1.494746|1.650583|5.467206|8.861422|17.550638|8.816432|5.510929|4.859517|0.065807|0.074444|0.095210|0.088569|0.071045|0.070762|0.067389|0.068755|0.060488|0.064880|0.059511|0.056163|0.051094|0.041796|0.038989|0.045992|0.140564|0.216610|0.215229|0.303647|0.500000|
|2.239444|2.306482|2.518413|2.719947|3.954076|0.080189|2.913686|0.071332|3.494692|0.094270|4.160750|2.887959|2.546237|2.714248|2.617752|2.361235|2.658036|4.595254|2.324669|2.072076|1.846244|1.832033|1.643656|2.060229|1.521932|1.660708|4.787299|5.484480|8.830136|17.556563|8.822392|5.484434|0.057206|0.059683|0.069056|0.090950|0.072494|0.067670|0.062883|0.062247|0.059916|0.067698|0.060250|0.054644|0.054679|0.044696|0.039388|0.045372|0.127526|0.123825|0.139452|0.215387|0.211068|0.500000|
|2.186281|2.274816|2.555301|2.831431|4.335579|0.090050|3.252109|0.080605|4.128021|0.118216|4.764976|3.092207|2.667151|2.863023|2.675029|2.333268|3.106189|5.533683|2.628030|2.364473|2.053163|2.021824|1.781594|2.216565|1.644986|1.820149|5.568685|6.756452|8.859569|17.509828|8.857162|6.757889|0.055179|0.058353|0.070754|0.094226|0.077199|0.068694|0.066710|0.061098|0.066104|0.075628|0.070175|0.062477|0.060877|0.048118|0.042282|0.049768|0.131093|0.139819|0.199730|0.173823|0.215039|0.303491|0.500000|
|2.610798|2.559792|2.751373|3.129979|4.487956|0.085765|3.559673|0.084540|4.485727|0.110506|5.636016|4.173700|3.439271|3.500317|3.235671|2.895763|3.342481|5.409002|2.935367|2.473598|2.199120|2.180417|1.937496|2.413865|1.784112|1.959315|6.738184|5.675668|6.809422|8.857777|17.495268|8.848266|0.066148|0.064310|0.071945|0.145549|0.102637|0.092306|0.081224|0.078207|0.075859|0.088451|0.070584|0.063755|0.065105|0.052360|0.045811|0.053201|0.201814|0.126829|0.131906|0.200100|0.139531|0.215311|0.173805|0.500000|
|2.166307|2.150191|2.330923|2.634898|3.900097|0.076780|3.133291|0.077696|4.071239|0.107950|5.305989|3.673324|2.958067|2.951623|2.673724|2.381414|3.373854|5.584638|3.003198|2.611135|2.313509|2.341799|2.058106|2.515852|1.836465|2.017069|5.469407|4.859638|5.512014|8.819228|17.555181|8.866569|0.055299|0.054682|0.062219|0.119010|0.094477|0.077727|0.072740|0.064565|0.075020|0.091856|0.077060|0.066378|0.071834|0.056131|0.046690|0.054053|0.140320|0.106949|0.127996|0.139567|0.123367|0.210923|0.215039|0.303781|0.500000|
|2.378598|2.397413|2.713306|3.233407|5.199101|0.103244|4.466835|0.111036|7.000407|0.202689|8.472616|4.811973|3.681516|3.775538|3.206794|2.673706|5.321569|9.067579|4.137650|3.499475|2.863046|2.769896|2.331747|2.845690|2.130501|2.435867|8.851269|6.893992|5.716857|6.794151|8.844223|17.501719|0.059163|0.059759|0.072510|0.143469|0.117501|0.089950|0.091309|0.071020|0.097961|0.120951|0.105570|0.089434|0.084758|0.061721|0.053636|0.066140|0.173987|0.140658|0.205484|0.131917|0.127949|0.139315|0.199486|0.173619|0.214970|0.500000|
|2.576815|2.494326|2.739751|3.312874|5.054716|0.094831|4.565039|0.110704|6.866034|0.163027|10.232412|6.803262|4.563574|4.298438|3.536152|2.992197|5.613580|8.313692|4.678272|3.633324|3.060921|2.986784|2.525462|3.076691|2.293440|2.607474|8.749765|5.504501|4.848472|5.502557|8.873620|17.594794|0.064329|0.061513|0.070878|0.233454|0.164494|0.113247|0.107837|0.081814|0.113282|0.147643|0.104391|0.090018|0.090735|0.066782|0.057527|0.070125|0.211823|0.122646|0.140779|0.126667|0.106872|0.123540|0.139700|0.215046|0.215750|0.304679|0.500000|
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