Version2.1
2021-01-14T02:48:09Z
10.1021/jm300687e
Gaussian16
RevisionB.01
PWARBURT
05-Jan-2021
#N HF/6-31G(d) OPT=(MaxStep=1,RFO) FREQ IOp(6/10=2,6/11=2,6/12=2)
DUDE c1ccc(cc1)CNC(=O)NCC(=O)NC[C@@H](c2ccccc2)C3=c4ccccc4=[NH+]C3 C64160224
RHF
6-31G(d)
(6D,7F)
c1ccc(cc1)CNC(=O)NCC(=O)NC[C@@H](c2ccccc2)C3=c4ccccc4=[NH+]C3
C01[X(C26H27N4O2)]
171
C1
534
O=C(NC[C@H](C1=c2ccccc2=[NH+]C1)c1ccccc1)CNC(=O)NCc1ccccc1
O=C(NC[C@H](C1=c2ccccc2=[NH+]C1)c1ccccc1)CNC(=O)NCc1ccccc1
O=C(CNC(=O)NCc1ccccc1)NC[C@@H](c2ccccc2)C3=C4C=CC=CC4=[NH+]C3
InChIKey=UYVCVBXBWDLHNH-QFIPXVFZSA-O
InChI=1S/C26H26N4O2/c31-25(18-30-26(32)29-15-19-9-3-1-4-10-19)28-16-22(20-11-5-2-6-12-20)23-17-27-24-14-8-7-13-21(23)24/h1-14,22H,15-18H2,(H,28,31)(H2,29,30,32)/p+1/t22-/m0/s1
InChI=1/C26H26N4O2/c31-25(18-30-26(32)29-15-19-9-3-1-4-10-19)28-16-22(20-11-5-2-6-12-20)23-17-27-24-14-8-7-13-21(23)24/h1-14,22H,15-18H2,(H,28,31)(H2,29,30,32)/p+1/t22-/m0/s1/fC26H27N4O2/h27-30H/q+1
c1ccc(cc1)CNC(=O)NCC(=O)NC[C@@H](c2ccccc2)C3=c4ccccc4=[NH+]C3
C01[X(C26H27N4O2)]
171
C01
534
O=C(NC[C@H](C1=c2ccccc2=[NH+]C1)c1ccccc1)CNC(=O)NCc1ccccc1
O=C(CNC(=O)NC[C]1[CH][CH][CH][CH][CH]1)NC[C@H](C1=[C]2[CH]=[CH][CH]=[CH][C]2[NH]C1)[C]1[CH][CH][CH][CH][CH]1
O=C(CNC(=O)NC[C]1[CH][CH][CH][CH][CH]1)NC[C@@H]([C]2[CH][CH][CH][CH][CH]2)C3=C4C=CC=C[C]4NC3
InChIKey=JCLICYGTGHDLHW-QFIPXVFZSA-N
InChI=1S/C26H27N4O2/c31-25(18-30-26(32)29-15-19-9-3-1-4-10-19)28-16-22(20-11-5-2-6-12-20)23-17-27-24-14-8-7-13-21(23)24/h1-14,22,27H,15-18H2,(H,28,31)(H2,29,30,32)/t22-/m0/s1
InChI=1/C26H27N4O2/c31-25(18-30-26(32)29-15-19-9-3-1-4-10-19)28-16-22(20-11-5-2-6-12-20)23-17-27-24-14-8-7-13-21(23)24/h1-14,22,27H,15-18H2,(H,28,31)(H2,29,30,32)/t22-/m0/s1/f/h28-30H
3048.6114047489
-1367.6827945
1-A
17324.9668
113
421
534
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7.82702
11.0477 -5.1863 -1.1478
12.2583
|XX|YY|ZZ|XY|XZ|YZ|
-87.1135 -126.5549 -165.3633 -21.0353 -19.3691 6.2994
|XX|YY|ZZ|XY|XZ|YZ|
39.2304 -0.2110 -39.0194 -21.0353 -19.3691 6.2994
|XXX|YYY|ZZZ|XYY|XXY|XXZ|XZZ|YZZ|YYZ|XYZ|
86.6820 -153.2608 50.5586 138.3831 -91.2964 -110.4885 19.3283 39.2293 -22.2269 34.6014
|XXXX|YYYY|ZZZZ|XXXY|XXXZ|YYYX|YYYZ|ZZZX|ZZZY|XXYY|XXZZ|YYZZ|XXYZ|YYXZ|ZZXY|
-12104.0753 -4549.3080 -2480.5827 -241.1232 -147.5354 -372.0107 -118.2520 -242.6841 84.3592 -2743.3100 -2752.9632 -1262.8542 185.3834 -183.5011 -104.5197
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427.21340
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|
8.7475 17.2556 20.6157 24.3570 27.4212 45.2957 52.8188 69.6054 76.8456 79.2885 85.2793 111.5421 119.8713 151.3746 168.1193 184.9188 198.2687 204.6461 211.4622 259.8725 264.6389 272.5496 283.5472 307.2973 330.8608 340.6458 386.7212 417.8397 452.2959 455.4420 460.6199 479.2244 486.3486 492.0907 512.4224 522.5608 529.9223 553.6832 555.6574 559.5191 575.9972 613.1365 624.7652 627.0801 631.0865 669.6641 674.4256 680.7202 681.3627 777.8659 778.3675 791.2761 792.4886 812.6828 816.1948 833.4308 843.0817 852.6027 867.1456 871.3380 884.8369 900.9447 958.6428 960.4425 960.5189 967.2187 978.1024 1007.7165 1035.4800 1041.6429 1056.6009 1063.0717 1071.8610 1087.4468 1089.0563 1092.6398 1102.1708 1104.0561 1115.2266 1129.8079 1132.7324 1133.4983 1135.5403 1140.9553 1143.5098 1152.4519 1154.3541 1165.7098 1178.1240 1184.1318 1191.3822 1197.5961 1226.9292 1229.9733 1240.5046 1264.5393 1289.3425 1300.0629 1302.1414 1307.1792 1312.8645 1315.7949 1326.7503 1330.9474 1334.4423 1343.0746 1344.3772 1372.5477 1387.1771 1401.6030 1407.5328 1427.7026 1445.4036 1466.2731 1480.9438 1495.9405 1511.0101 1524.8678 1532.5385 1537.5915 1564.4610 1566.8344 1579.3060 1601.5509 1614.8886 1620.2190 1621.8984 1637.5257 1642.2244 1660.2548 1666.7003 1672.9114 1673.7243 1706.3297 1726.5605 1729.4357 1760.5727 1783.1724 1787.4733 1808.0240 1813.7564 1839.1427 1914.3240 1941.6690 3232.3315 3245.4966 3257.0787 3259.1222 3284.0374 3290.7418 3291.9370 3308.2556 3341.3570 3347.2917 3354.5696 3358.1242 3370.2876 3372.7735 3380.3666 3382.7155 3386.9607 3393.0002 3393.6618 3397.8223 3401.7374 3407.2247 3415.1081 3856.8732 3861.9624 3871.6003 3878.8162
5.7576 5.3832 4.1674 4.6432 4.8846 5.5482 4.2867 4.7291 5.2468 5.2186 5.6914 5.3193 5.4084 6.0227 4.6682 5.0885 2.7679 4.8910 4.4398 3.4970 5.0128 3.4547 3.9047 3.9250 3.0669 2.4580 2.9860 2.8143 2.9713 2.9421 2.9628 2.9076 2.5577 2.3794 1.3953 3.2126 1.6013 1.6982 2.2387 2.3427 5.8312 3.0786 3.3718 3.4322 3.7042 3.1958 5.0206 5.8492 5.5452 2.4016 2.4826 3.8308 4.4560 2.2277 2.3900 4.0320 1.6869 4.3521 1.4797 5.3153 2.2837 3.3925 2.7532 1.3418 1.6837 1.2685 3.1927 2.5613 1.5425 1.9806 1.4878 2.8602 2.8157 3.8600 4.1094 3.3535 3.9381 1.3645 1.3818 2.2763 1.6281 2.0857 2.3619 2.7806 1.4035 2.3887 1.3994 1.3227 3.9771 1.9113 1.9694 3.0837 2.2943 1.9226 2.7927 1.4767 2.8916 1.5733 1.1604 1.1751 1.2349 1.4684 2.3569 1.4344 1.6676 1.5558 1.7560 1.3272 1.3488 1.6359 1.9558 1.3892 1.2914 1.3057 1.3233 1.9200 1.3676 2.4628 1.4113 1.3810 2.1244 1.6060 1.2442 1.6889 1.0918 2.1002 2.0928 1.6820 1.3785 1.4472 1.1508 2.1197 1.9887 1.9023 3.6732 2.8544 4.0363 5.0017 5.2246 5.0792 5.2871 5.6261 7.8359 8.7593 1.0672 1.0601 1.0627 1.0842 1.0650 1.0999 1.1046 1.1059 1.0980 1.0956 1.0878 1.0897 1.0921 1.0892 1.0956 1.0930 1.0906 1.0989 1.0955 1.0931 1.0983 1.0976 1.0991 1.0785 1.0782 1.0788 1.0816
0.0003 0.0009 0.0010 0.0016 0.0022 0.0067 0.0070 0.0135 0.0183 0.0193 0.0244 0.0390 0.0458 0.0813 0.0777 0.1025 0.0641 0.1207 0.1170 0.1391 0.2068 0.1512 0.1850 0.2184 0.1978 0.1681 0.2631 0.2895 0.3581 0.3596 0.3704 0.3934 0.3565 0.3395 0.2159 0.5169 0.2649 0.3067 0.4073 0.4321 1.1398 0.6819 0.7754 0.7952 0.8692 0.8444 1.3455 1.5969 1.5168 0.8562 0.8862 1.4132 1.6488 0.8668 0.9381 1.6501 0.7065 1.8640 0.6555 2.3777 1.0535 1.6224 1.4907 0.7292 0.9152 0.6992 1.7996 1.5325 0.9744 1.2662 0.9787 1.9044 1.9060 2.6894 2.8716 2.3589 2.8186 0.9800 1.0126 1.7119 1.2308 1.5789 1.7944 2.1327 1.0813 1.8692 1.0987 1.0590 3.2524 1.5790 1.6470 2.6058 2.0349 1.7137 2.5320 1.3913 2.8322 1.5668 1.1592 1.1830 1.2541 1.4979 2.4444 1.4970 1.7496 1.6536 1.8699 1.4731 1.5291 1.8934 2.2830 1.6684 1.5895 1.6539 1.7099 2.5315 1.8396 3.3740 1.9530 1.9237 3.0635 2.3230 1.8285 2.5523 1.6775 3.2484 3.2436 2.6574 2.1904 2.3504 1.8835 3.4951 3.2823 3.2634 6.4514 5.0300 7.3712 9.3704 9.8351 9.7827 10.2478 11.2122 16.9188 19.4566 6.5695 6.5787 6.6423 6.7852 6.7674 7.0178 7.0530 7.1312 7.2224 7.2328 7.2120 7.2405 7.3091 7.3002 7.3759 7.3687 7.3713 7.4540 7.4338 7.4354 7.4884 7.5076 7.5524 9.4521 9.4746 9.5275 9.5881
0.6604 0.4680 1.9009 3.4986 0.0938 0.5450 1.3610 0.6484 7.4335 3.6010 5.9478 10.2318 6.2380 4.7962 5.4867 2.4393 11.1821 0.0779 3.4163 12.5478 14.2350 9.1142 7.4697 3.6123 18.6800 5.7940 46.1214 8.9928 5.7524 0.6632 0.8209 14.8907 48.9080 42.8506 87.8421 26.0148 80.2024 181.3166 8.3557 44.0755 10.5774 31.3451 13.0899 4.1362 34.5640 7.8822 1.0612 0.6705 1.4679 24.6669 1.3322 62.2022 3.1295 4.7490 39.7901 7.2352 31.1206 14.8971 107.1365 57.5387 18.4686 4.4329 2.0322 0.9029 2.0954 0.6170 5.7853 9.0350 2.9776 6.9082 4.5512 12.7516 14.3186 1.3281 1.6360 2.1836 39.5120 0.0237 1.4212 7.6032 2.7142 9.1085 1.8585 6.7463 1.0824 9.9197 1.9791 0.2624 6.2137 1.2624 1.8538 5.8300 8.2961 2.2565 10.4693 113.0298 34.3906 15.9586 1.2557 4.4529 1.6294 3.4718 4.7840 3.1443 69.9379 33.4513 119.5540 15.1978 88.8072 68.1168 123.3911 71.9285 44.2303 44.6098 5.8141 45.4335 78.6699 52.2310 22.2072 19.9000 73.9476 3.0101 2.8504 20.7450 5.3157 73.7709 14.6423 127.0840 80.0238 45.1076 28.2664 17.9323 3.4007 327.7873 290.5696 381.0927 103.7441 2.9258 1.5819 0.8681 0.8288 408.9268 547.0676 230.1645 29.3684 4.1625 18.7660 6.4951 19.0290 17.7336 0.5756 11.0689 25.9257 5.7787 9.5083 5.8846 8.9574 0.6085 37.2284 16.0601 7.6599 19.0434 12.4164 34.1210 8.1365 0.5142 7.8763 18.5718 73.6998 46.0319 197.3927
1.7946 2.7039 6.9675 2.6530 3.6092 1.5505 4.5155 6.7027 2.4170 3.2842 4.0814 2.1240 2.0113 1.3476 1.2284 1.6724 0.8638 2.0460 1.0812 1.5427 4.5271 2.6762 0.7833 2.4580 0.8479 0.5693 0.5395 1.4963 1.5114 0.0603 0.2487 0.7493 1.7590 3.2834 0.3609 0.7746 1.0429 2.0262 0.6495 0.2936 4.7273 1.0488 4.3998 3.7012 2.0753 2.9764 6.6613 2.1326 7.7290 0.6130 1.2605 2.9282 11.2638 2.4570 2.5704 4.0927 2.2028 5.7197 4.5633 3.4811 3.6180 6.3316 2.0532 1.7181 2.3116 1.7152 12.7806 10.1791 3.1968 7.5073 1.4103 14.2534 5.9450 22.6411 2.6301 35.7825 8.4201 0.0215 0.5498 9.7487 0.3099 4.8446 9.1676 5.9652 0.4955 3.2158 1.0967 5.9827 11.2842 0.7022 1.0336 1.5807 5.0817 4.9505 6.8963 8.0399 3.6028 36.5728 3.8786 11.0670 9.6172 11.8794 5.8857 4.8868 10.0404 17.1050 1.6850 7.0276 7.9912 12.3702 87.5547 7.1749 6.4819 8.8769 0.9267 12.6575 26.0175 93.0664 14.6797 21.8627 5.1173 2.3785 68.8592 33.5670 11.3162 31.2315 0.4897 75.0990 25.5177 6.0203 8.4730 0.5107 2.4031 5.0972 46.3789 28.8540 6.9876 10.8133 8.6525 30.9582 29.6494 80.8361 6.0273 4.7599 56.7641 148.5442 112.6733 73.1221 42.1470 61.8589 71.1928 52.7736 59.7600 20.4057 32.2355 73.7789 102.6125 59.9653 33.5902 118.9633 75.6710 273.6113 75.8157 81.0143 256.6174 112.9131 228.6183 12.8730 78.3866 40.1158 114.5180
0.7466 0.7500 0.7500 0.7499 0.7466 0.7499 0.7405 0.7452 0.7466 0.7410 0.7192 0.7480 0.7360 0.7304 0.5896 0.7472 0.6016 0.2734 0.7401 0.3576 0.3542 0.7251 0.4065 0.3782 0.4113 0.5290 0.5871 0.7458 0.6146 0.6040 0.4857 0.4599 0.5527 0.2382 0.7439 0.3501 0.5360 0.6332 0.7499 0.7049 0.3250 0.5731 0.5058 0.6590 0.5086 0.5640 0.6811 0.7477 0.7278 0.7373 0.7461 0.3896 0.1232 0.1425 0.3446 0.7492 0.1774 0.0129 0.6340 0.2037 0.2396 0.2310 0.7499 0.7425 0.7443 0.5796 0.1061 0.4838 0.2457 0.1433 0.6834 0.4079 0.5764 0.1014 0.4102 0.1382 0.3300 0.7269 0.1390 0.1089 0.6893 0.1600 0.0226 0.4938 0.0920 0.6049 0.6127 0.7499 0.1396 0.2036 0.3657 0.7450 0.6882 0.7500 0.7498 0.2961 0.2815 0.0926 0.7493 0.1885 0.7235 0.4472 0.1398 0.3909 0.2423 0.7476 0.5617 0.7164 0.2036 0.4582 0.2102 0.3704 0.5620 0.4830 0.6967 0.6423 0.2377 0.1658 0.2453 0.2995 0.3494 0.6355 0.2624 0.7182 0.7497 0.2478 0.7307 0.2874 0.2342 0.3334 0.7250 0.6855 0.6958 0.7497 0.7000 0.5757 0.2812 0.7258 0.7443 0.5973 0.6186 0.4203 0.3291 0.2763 0.0694 0.1912 0.1274 0.1187 0.2225 0.4236 0.7495 0.7498 0.4490 0.5843 0.4762 0.7313 0.5382 0.6813 0.7274 0.6366 0.6036 0.1161 0.3470 0.6747 0.1033 0.3545 0.1157 0.5783 0.1967 0.2380 0.3058
0.8549 0.8571 0.8571 0.8571 0.8549 0.8571 0.8509 0.8540 0.8549 0.8512 0.8367 0.8558 0.8479 0.8442 0.7418 0.8553 0.7513 0.4294 0.8506 0.5268 0.5231 0.8406 0.5780 0.5488 0.5829 0.6920 0.7399 0.8544 0.7613 0.7531 0.6539 0.6301 0.7119 0.3847 0.8531 0.5186 0.6979 0.7754 0.8571 0.8269 0.4906 0.7286 0.6718 0.7945 0.6743 0.7212 0.8103 0.8556 0.8425 0.8488 0.8546 0.5607 0.2194 0.2494 0.5126 0.8566 0.3014 0.0255 0.7760 0.3385 0.3866 0.3753 0.8571 0.8522 0.8534 0.7338 0.1919 0.6521 0.3945 0.2506 0.8119 0.5795 0.7313 0.1842 0.5818 0.2429 0.4962 0.8418 0.2441 0.1964 0.8161 0.2759 0.0442 0.6611 0.1685 0.7538 0.7598 0.8571 0.2449 0.3384 0.5355 0.8539 0.8153 0.8571 0.8570 0.4569 0.4393 0.1694 0.8567 0.3172 0.8395 0.6180 0.2453 0.5621 0.3901 0.8556 0.7193 0.8348 0.3383 0.6285 0.3473 0.5406 0.7196 0.6514 0.8212 0.7822 0.3841 0.2844 0.3939 0.4609 0.5178 0.7771 0.4157 0.8360 0.8569 0.3972 0.8444 0.4464 0.3796 0.5001 0.8406 0.8134 0.8206 0.8570 0.8236 0.7307 0.4389 0.8411 0.8534 0.7478 0.7644 0.5918 0.4952 0.4330 0.1298 0.3210 0.2260 0.2121 0.3640 0.5951 0.8568 0.8570 0.6197 0.7376 0.6451 0.8448 0.6998 0.8104 0.8422 0.7780 0.7528 0.2080 0.5152 0.8058 0.1873 0.5234 0.2074 0.7328 0.3287 0.3845 0.4684
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 6 6 6 7 6 8 7 6 6 8 7 6 6 1 6 6 6 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 1 1 1
12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 14.00307 12.00000 15.99491 14.00307 12.00000 12.00000 15.99491 14.00307 12.00000 12.00000 1.00783 12.00000 12.00000 12.00000 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 1.00783 1.00783 1.00783
11151.5541 23717.5937 28056.3705
0.99999 0.00489 0.00025 -0.00489 0.99998 -0.00398 -0.00027 0.00398 0.99999
1
0.00777 0.00365 0.00309
0.16184 0.07609 0.06433
12.59 24.83 29.66 35.04 39.45 65.17 75.99 100.15 110.56 114.08 122.70 160.48 172.47 217.79 241.89 266.06 285.26 294.44 304.25 373.90 380.76 392.14 407.96 442.13 476.03 490.11 556.41 601.18 650.75 655.28 662.73 689.50 699.75 708.01 737.26 751.85 762.44 796.63 799.47 805.02 828.73 882.17 898.90 902.23 907.99 963.50 970.35 979.40 980.33 1119.18 1119.90 1138.47 1140.21 1169.27 1174.32 1199.12 1213.01 1226.71 1247.63 1253.66 1273.08 1296.26 1379.27 1381.86 1381.97 1391.61 1407.27 1449.88 1489.82 1498.69 1520.21 1529.52 1542.17 1564.59 1566.91 1572.06 1585.78 1588.49 1604.56 1625.54 1629.75 1630.85 1633.79 1641.58 1645.26 1658.12 1660.86 1677.20 1695.06 1703.70 1714.13 1723.07 1765.28 1769.66 1784.81 1819.39 1855.08 1870.50 1873.49 1880.74 1888.92 1893.14 1908.90 1914.94 1919.96 1932.38 1934.26 1974.79 1995.84 2016.59 2025.13 2054.15 2079.61 2109.64 2130.75 2152.32 2174.01 2193.94 2204.98 2212.25 2250.91 2254.33 2272.27 2304.27 2323.46 2331.13 2333.55 2356.03 2362.79 2388.74 2398.01 2406.95 2408.12 2455.03 2484.14 2488.27 2533.07 2565.59 2571.78 2601.34 2609.59 2646.12 2754.29 2793.63 4650.60 4669.55 4686.21 4689.15 4725.00 4734.64 4736.36 4759.84 4807.47 4816.01 4826.48 4831.59 4849.09 4852.67 4863.59 4866.97 4873.08 4881.77 4882.72 4888.71 4894.34 4902.24 4913.58 5549.18 5556.50 5570.37 5580.75
0.528188
0.554771
0.555715
0.465695
-1367.154606
-1367.128024
-1367.127079
-1367.217099
3.019286D-04
MUNgauss
RevisionA2.0
retrievium
14-Jan-2021
DUDE c1ccc(cc1)CNC(=O)NCC(=O)NC[C@@H](c2ccccc2)C3=c4ccccc4=[NH+]C3 C64160224
RHF
6-31G(d)
(6D,10F)
C1
427.213401
|X|Y|Z|
65.693149 44.647430 104.956482
67.521478
30
|36.858105|
|13.779570|36.858105|
|7.936467|13.720409|36.858105|
|6.833201|7.901101|13.741389|36.858105|
|7.935169|6.885242|7.961576|13.678344|36.858105|
|13.719600|7.950064|6.887510|7.902622|13.782484|36.858105|
|4.429886|5.012863|7.559497|12.595163|7.552693|5.017634|36.858105|
|3.807938|4.084362|5.447720|7.805800|6.259176|4.401456|13.076900|53.358707|
|3.006190|3.184455|4.005614|5.132759|4.463700|3.404677|7.793862|19.188380|36.858105|
|2.725649|2.901118|3.617720|4.490325|3.903235|3.045370|6.836307|11.476106|15.745742|73.516695|
|2.672142|2.779192|3.328452|4.031277|3.718310|2.997684|5.205118|11.277594|13.854671|15.022234|53.358707|
|2.236766|2.311559|2.696026|3.153502|2.967065|2.477986|3.933123|7.185002|7.936353|12.667919|18.032539|36.858105|
|2.142581|2.174930|2.505379|2.968690|2.884253|2.411419|3.657150|6.247430|6.479320|11.947583|10.542396|12.512192|36.858105|
|2.254437|2.241487|2.555476|3.088771|3.119447|2.596218|3.705287|6.302218|6.019073|10.496872|9.205591|7.989317|15.822046|73.516695|
|1.905527|1.945164|2.221930|2.567942|2.475672|2.110348|3.124824|4.979120|4.864544|9.848024|7.195634|7.802580|14.069222|15.100728|53.358707|
|1.805059|1.823785|2.057198|2.370827|2.327535|2.005756|2.819592|4.285134|3.918849|8.007197|5.430766|5.037908|7.887349|12.411019|18.003952|36.858105|
|1.917691|1.944455|2.212441|2.571482|2.507563|2.137342|3.107127|4.509326|4.048818|8.838918|5.126841|4.324123|6.080825|10.369103|10.503918|12.217918|36.858105|
|2.151616|2.180914|2.517370|3.003256|2.924301|2.431840|3.735259|5.469076|5.026948|11.414842|6.047042|4.884842|6.998451|12.538801|10.211764|8.980403|17.585038|0.500000|
|1.828061|1.886509|2.157634|2.450819|2.323710|1.995790|2.984068|4.193723|3.729100|8.427205|4.630667|3.863356|4.779385|7.621184|8.324059|7.428274|12.497963|0.249381|36.858105|
|1.977636|2.075084|2.416822|2.739651|2.522880|2.142391|3.437126|4.649934|4.107497|9.841882|4.808309|3.807555|4.351719|6.944067|6.827191|5.221142|7.570421|0.207812|13.710251|36.858105|
|1.839207|1.952499|2.258739|2.480363|2.256716|1.952182|3.040124|4.024837|3.427534|7.771590|4.092389|3.202660|3.442425|5.495935|5.325995|3.961721|5.012525|0.134606|7.901071|13.729918|36.858105|
|1.623542|1.711772|1.944397|2.106889|1.946306|1.713859|2.503763|3.372587|2.842471|6.133706|3.543046|2.837121|3.054117|4.875500|4.870981|3.715278|4.414312|0.111497|6.824354|7.925075|13.768038|36.858105|
|1.537135|1.600861|1.801290|1.966230|1.849562|1.635252|2.311162|3.185907|2.708315|5.743864|3.471598|2.862172|3.192823|5.092659|5.341273|4.309603|4.981562|0.116695|7.886193|6.876624|7.954036|13.737167|36.858105|
|1.615163|1.666371|1.878516|2.088097|1.987675|1.742124|2.471997|3.470450|3.008945|6.446099|3.877955|3.270232|3.877915|6.178857|6.861874|6.107376|7.463716|0.155398|13.661903|7.954150|6.892813|7.938094|13.764121|36.858105|
|1.829722|1.827720|2.040177|2.355708|2.357784|2.046978|2.734862|3.862154|3.263608|6.729427|4.150041|3.342138|4.426466|8.291810|6.891675|7.515881|12.619352|0.255133|7.485093|5.411501|4.039614|3.716267|4.215825|5.854767|36.858105|
|1.877390|1.842597|2.031523|2.363358|2.436359|2.130140|2.672502|3.787971|3.107612|6.121847|3.993384|3.128136|4.108838|8.338248|5.884394|5.869781|7.416931|0.193780|4.968697|4.075122|3.208950|2.952572|3.239807|4.136336|13.993546|36.858105|
|2.033915|1.966389|2.160157|2.556741|2.709106|2.355276|2.855792|4.157279|3.372228|6.357017|4.406648|3.379269|4.497366|10.110781|5.887098|5.363725|5.880408|0.175379|4.059097|3.529807|2.821119|2.565234|2.745051|3.382512|7.427148|13.194076|36.858105|
|1.983440|1.885941|2.030456|2.377316|2.581459|2.304094|2.558268|3.674543|2.866655|5.247093|3.781214|2.831476|3.537919|7.753727|4.578450|3.946815|4.173789|0.122232|3.179727|2.857912|2.379111|2.192685|2.325580|2.765250|5.134451|7.963969|14.171584|36.858105|
|1.800880|1.715285|1.827126|2.096151|2.258015|2.057738|2.227726|3.121236|2.408303|4.455083|3.157930|2.369694|2.868214|5.936136|3.846306|3.338853|3.603101|0.101236|2.893276|2.606102|2.222658|2.083001|2.218228|2.597732|4.647468|6.895941|7.863854|13.211386|36.858105|
|1.689698|1.629764|1.743801|1.980964|2.090831|1.903230|2.128363|2.943659|2.292917|4.336827|2.980289|2.263622|2.735618|5.464215|3.801920|3.394644|3.801524|0.102593|3.115189|2.761336|2.366107|2.244131|2.418469|2.844052|5.285200|7.667710|6.601893|7.710753|14.028596|36.858105|
|1.721613|1.683079|1.827957|2.086621|2.160218|1.932716|2.300463|3.187985|2.542650|4.942828|3.274935|2.531142|3.139921|6.174274|4.509145|4.251978|5.089763|0.131174|4.011932|3.407942|2.837687|2.684630|2.946932|3.599927|8.396840|13.221291|7.636870|6.822142|8.084076|13.484016|36.858105|
|1.614922|1.596866|1.738288|1.958556|1.990870|1.786919|2.172845|2.977604|2.386497|4.717776|3.060064|2.385548|2.905458|5.473677|4.317097|4.083435|5.046661|0.123167|4.336030|3.617632|3.073836|2.982649|3.342534|4.077006|8.255492|8.444137|5.287271|4.655375|5.256534|7.721142|14.460780|53.358707|
|1.517669|1.500261|1.620798|1.806110|1.835670|1.666553|1.980255|2.692140|2.132560|4.180029|2.742002|2.124207|2.525377|4.715575|3.729623|3.406219|4.049099|0.100765|3.686800|3.176747|2.802046|2.768310|3.081145|3.600065|5.817978|5.920171|4.230248|3.949448|4.638530|6.812640|9.260486|26.030658|0.500000|
|1.655748|1.658742|1.831512|2.068459|2.060938|1.824433|2.354533|3.241675|2.666468|5.438475|3.394732|2.699690|3.340315|6.077237|5.199501|5.155664|7.135969|0.156741|6.317019|4.800106|3.920624|3.817270|4.451465|5.886815|12.694209|8.213327|5.080056|4.104903|4.154931|5.201167|8.365035|17.940414|0.244254|36.858105|
|17.721365|8.919707|5.642961|4.931615|5.645080|8.900467|3.543983|4.289870|2.580900|4.204032|3.192538|2.001553|1.926252|3.601722|2.353205|1.648271|1.741091|0.053660|1.662391|1.783627|1.670446|1.490325|1.416886|1.483931|1.676474|1.726463|1.865447|1.839955|1.688204|1.584226|1.600622|2.046908|0.039491|1.530872|0.500000|
|8.920566|17.720857|8.914861|5.634237|4.958643|5.648017|4.091591|4.679624|2.787792|4.579617|3.372274|2.099182|1.968556|3.572056|2.426052|1.673841|1.777083|0.054717|1.742493|1.915393|1.828650|1.617167|1.508755|1.556404|1.673677|1.678864|1.774798|1.706380|1.567301|1.498700|1.546365|2.011791|0.038788|1.535037|0.214833|0.500000|
|5.650333|8.922941|17.703243|8.917853|5.651195|4.958449|7.007888|6.958595|3.934255|6.456631|4.446483|2.678116|2.453568|4.354269|3.000516|2.027219|2.180102|0.068354|2.169318|2.463405|2.344529|2.013082|1.842800|1.899019|1.989348|1.951320|2.044188|1.905543|1.725176|1.663846|1.758487|2.301608|0.043889|1.798763|0.124221|0.215754|0.500000|
|5.644290|4.957040|5.655816|8.905865|17.700610|8.931185|7.017782|8.865022|4.833358|7.484784|5.486009|3.219995|3.224149|6.416480|3.700361|2.574080|2.778953|0.091528|2.504464|2.678548|2.342686|2.018479|1.939742|2.117662|2.627264|2.764248|3.160975|3.008583|2.568162|2.339526|2.412836|2.974808|0.055463|2.252402|0.124148|0.107598|0.124181|0.500000|
|8.904858|5.651190|4.959431|5.631081|8.931449|17.716070|4.093057|5.147732|3.058840|4.905772|3.764150|2.331547|2.305461|4.475884|2.753731|1.944248|2.059381|0.064632|1.902255|2.011132|1.827485|1.619730|1.560395|1.669932|2.003086|2.117313|2.368537|2.366796|2.118910|1.936272|1.936668|2.415839|0.046093|1.788851|0.214662|0.124144|0.107615|0.215616|0.500000|
|3.978258|4.292379|5.863573|8.868824|6.788054|4.623750|17.620595|12.587965|7.214842|13.030585|6.542207|3.850168|3.808259|6.980812|4.496804|3.063567|3.522418|0.120971|3.355551|3.929040|3.371667|2.718430|2.504300|2.709033|3.116681|3.038957|3.219404|2.842014|2.468599|2.371523|2.591856|3.323570|0.061343|2.657527|0.090561|0.099321|0.151219|0.194164|0.108981|0.500000|
|3.982072|4.778633|7.324125|8.889981|5.586848|4.185281|17.564862|12.343738|6.769566|11.465602|6.443761|3.721406|3.379732|5.864148|4.058968|2.674832|2.946209|0.096058|2.943898|3.484165|3.192439|2.609191|2.357969|2.468797|2.569269|2.458934|2.561349|2.293291|2.031201|1.969658|2.141616|2.803093|0.052486|2.254202|0.090626|0.113767|0.225425|0.140815|0.096203|0.303675|0.500000|
|3.986781|4.270227|5.541918|7.382576|6.145031|4.535405|9.075421|26.031044|9.443429|10.900994|10.600666|4.914665|4.107194|7.376077|4.477003|2.826333|2.889607|0.094438|2.694634|2.929424|2.594771|2.225461|2.117268|2.287842|2.516363|2.493364|2.753886|2.486803|2.125411|1.992805|2.129000|2.705615|0.050303|2.140534|0.091808|0.100006|0.142830|0.169416|0.107963|0.181447|0.201062|0.500000|
|2.781581|2.833307|3.321844|4.038609|3.888424|3.164794|4.854567|10.484221|9.411411|11.026396|26.034593|9.174214|6.497917|11.421967|6.153329|3.587451|3.359315|0.108689|2.983778|3.048334|2.624741|2.308282|2.280348|2.542094|2.830477|2.805701|3.182687|2.798446|2.319833|2.153602|2.322839|2.917875|0.053585|2.329936|0.067997|0.069763|0.088447|0.118605|0.082007|0.122850|0.118864|0.228032|0.500000|
|2.122486|2.229367|2.613208|2.985332|2.738364|2.307484|3.762752|6.504812|7.012271|12.590696|12.544137|17.623600|8.833532|10.476350|10.195827|4.827685|4.239118|0.128809|4.070044|4.108503|3.540666|3.138432|3.125369|3.496855|3.216753|2.918763|3.030522|2.551090|2.187574|2.129322|2.401216|3.150883|0.057618|2.662829|0.052898|0.056852|0.073707|0.080710|0.059884|0.102188|0.103454|0.122747|0.182255|0.500000|
|2.096060|2.148034|2.453353|2.814016|2.697000|2.307971|3.346331|5.958971|5.780214|9.070955|12.613836|17.583478|8.967244|11.961108|8.738832|4.428397|3.672823|0.110783|3.288526|3.178904|2.753391|2.510882|2.565728|2.899976|2.968494|2.834886|3.091991|2.659435|2.239223|2.124612|2.337865|2.991846|0.054831|2.445543|0.052672|0.054611|0.067484|0.080823|0.060995|0.089908|0.088228|0.119867|0.231182|0.302740|0.500000|
|1.847029|1.908808|2.189632|2.492008|2.355986|2.017517|3.053008|4.798142|4.692184|9.754636|6.860022|7.449664|9.419619|10.919968|26.044596|9.093879|6.586326|0.174122|6.272632|5.334101|4.310983|3.988236|4.347278|5.407431|4.414795|3.697476|3.596621|2.891947|2.500292|2.505909|2.955635|3.963881|0.071041|3.543172|0.046589|0.048934|0.061214|0.070562|0.053327|0.088619|0.083153|0.088423|0.116701|0.237790|0.169959|0.500000|
|1.642849|1.664638|1.862411|2.108175|2.062279|1.803957|2.469940|3.693832|3.295667|6.651781|4.602935|4.235408|5.810789|9.086458|12.586201|17.627565|8.698707|0.175163|6.959488|4.774770|3.851761|3.835872|4.732607|6.885205|6.427503|4.986035|4.383398|3.425941|3.033544|3.160676|3.933104|5.393091|0.093817|5.064283|0.041970|0.042817|0.051337|0.062473|0.048661|0.073725|0.066157|0.068723|0.085248|0.117683|0.107720|0.223941|0.500000|
|1.801352|1.796515|2.005071|2.320396|2.328580|2.019710|2.700260|4.132977|3.676244|7.146757|5.200922|4.681972|7.378109|13.719406|12.663909|17.670206|8.714087|0.207156|5.466368|4.185168|3.292908|3.099488|3.524566|4.693899|7.219430|6.604484|6.566808|4.692508|3.814108|3.760770|4.619603|5.681307|0.096143|4.887085|0.045864|0.045680|0.054273|0.072425|0.055013|0.081197|0.069996|0.076694|0.099204|0.118133|0.119311|0.181237|0.303254|0.500000|
|2.225379|2.343976|2.783589|3.232472|2.936491|2.434807|4.228378|5.602330|4.984121|12.855382|5.454206|4.115043|4.651527|7.589727|6.721919|4.917553|7.049750|0.232178|8.908648|17.731526|8.930214|5.648386|4.955722|5.649474|5.168396|4.129577|3.730936|3.010494|2.692273|2.792364|3.387048|4.704663|0.084046|4.354060|0.055082|0.059378|0.078460|0.087079|0.062851|0.140053|0.117902|0.094746|0.095027|0.120571|0.093141|0.140405|0.118593|0.113945|0.500000|
|1.915872|2.061964|2.404338|2.603357|2.323296|2.011085|3.200032|4.104818|3.405563|7.639928|3.986283|3.016173|3.126227|5.046131|4.629074|3.347886|4.097706|0.115404|5.636250|8.930874|17.727671|8.918807|5.651126|4.963200|3.427668|2.845807|2.567080|2.204562|2.063461|2.174661|2.548961|3.702779|0.069773|3.322083|0.048207|0.053888|0.070375|0.065961|0.051818|0.098032|0.096128|0.073499|0.071196|0.092651|0.072264|0.103177|0.089376|0.079669|0.216202|0.500000|
|1.540002|1.631015|1.840972|1.963671|1.808510|1.608954|2.299464|3.070920|2.538748|5.344650|3.185672|2.518283|2.643933|4.254239|4.117410|3.089004|3.534246|0.091268|4.927436|5.638886|8.913738|17.726936|8.908841|5.646302|3.087974|2.542160|2.244170|1.955724|1.874218|2.012865|2.358870|3.553909|0.068617|3.213009|0.039454|0.043161|0.053323|0.051583|0.042216|0.068455|0.067284|0.056934|0.058161|0.077404|0.062825|0.093261|0.088905|0.073527|0.124221|0.214712|0.500000|
|1.414797|1.469855|1.638005|1.771489|1.675768|1.497626|2.048388|2.829978|2.373996|4.901343|3.095170|2.550277|2.808363|4.517800|4.645207|3.734691|4.066998|0.096412|5.625611|4.954361|5.651143|8.904886|17.722707|8.930606|3.622917|2.884345|2.466856|2.130027|2.057217|2.248418|2.693803|4.180205|0.080443|3.933858|0.036449|0.038693|0.046546|0.048642|0.039868|0.060974|0.058045|0.052913|0.057150|0.076979|0.064852|0.104280|0.117237|0.087515|0.107581|0.124146|0.214608|0.500000|
|1.524887|1.560633|1.741894|1.933255|1.864609|1.647959|2.251741|3.198692|2.752011|5.708768|3.641599|3.109595|3.749213|6.058593|6.745670|6.448485|6.869951|0.139506|8.849861|5.638403|4.960552|5.659187|8.977952|17.688980|5.910109|4.242021|3.434286|2.823758|2.675257|2.951534|3.748081|5.825950|0.105080|6.117085|0.039122|0.040541|0.048618|0.055411|0.044231|0.067947|0.061867|0.059292|0.067332|0.090668|0.078490|0.142727|0.230391|0.140853|0.123815|0.107670|0.124499|0.217407|0.500000|
|2.165020|2.100377|2.334371|2.807165|2.965209|2.526986|3.197160|4.835095|4.031324|7.487252|5.341287|4.113045|5.802520|14.668128|7.060666|6.095664|6.267590|0.203023|4.211641|3.706922|2.919624|2.617835|2.776084|3.424307|6.577429|8.704663|17.727942|8.992000|5.581747|4.810531|5.493813|5.834742|0.098072|4.431276|0.054678|0.052322|0.061244|0.097462|0.070022|0.099496|0.078595|0.088294|0.107372|0.098927|0.103045|0.115075|0.130065|0.212593|0.111235|0.073999|0.063420|0.068783|0.095291|0.500000|
|2.060170|1.933853|2.063896|2.422849|2.686207|2.418692|2.558826|3.720422|2.850920|5.066408|3.816406|2.807058|3.424331|7.639726|4.282836|3.518685|3.590408|0.107113|2.813513|2.582550|2.178551|2.005898|2.106342|2.463674|4.103595|5.631012|9.045213|17.756325|8.784035|5.586378|4.931008|5.020290|0.089915|3.357248|0.053244|0.048442|0.053328|0.087894|0.070024|0.077742|0.063130|0.070966|0.080310|0.069316|0.074299|0.075448|0.085188|0.115624|0.076243|0.056733|0.050131|0.053869|0.069564|0.214962|0.500000|
|1.747166|1.650198|1.736357|1.974538|2.147319|1.991571|2.060148|2.876196|2.185375|3.986851|2.883381|2.143035|2.529952|5.190100|3.362889|2.836377|2.999980|0.084684|2.488225|2.280037|1.981096|1.866231|1.972899|2.266591|3.682180|4.964917|5.654538|8.810941|17.719365|9.089002|5.708119|5.714788|0.108449|3.400246|0.045890|0.042018|0.045396|0.067414|0.057622|0.062703|0.052259|0.055041|0.059425|0.055029|0.056870|0.061435|0.072592|0.088962|0.065487|0.051623|0.047159|0.051292|0.064745|0.123892|0.215815|0.500000|
|1.577299|1.521789|1.615674|1.812728|1.908250|1.759464|1.928004|2.643100|2.040862|3.848298|2.656672|2.011722|2.377975|4.660637|3.320748|2.908931|3.223323|0.086456|2.762453|2.481937|2.178342|2.092189|2.248814|2.586400|4.288077|5.500455|4.812497|5.522902|8.936140|17.752672|8.762879|9.236730|0.192539|4.544358|0.041364|0.039119|0.042949|0.058575|0.049822|0.059243|0.049986|0.050045|0.053381|0.053054|0.052788|0.061824|0.077004|0.087703|0.069145|0.055995|0.052737|0.058835|0.074688|0.105139|0.123172|0.216736|0.500000|
|1.687116|1.702804|1.888152|2.121620|2.089678|1.847169|2.426600|3.268268|2.667491|5.525750|3.325430|2.603026|3.129257|5.606144|4.806642|4.469489|6.404815|0.149326|6.626616|5.420857|4.508112|4.331550|4.867629|6.078360|8.893785|6.241320|4.308071|3.574015|3.611977|4.395981|6.322964|12.332150|0.205350|17.564112|0.043248|0.043860|0.051812|0.062839|0.049959|0.076794|0.065220|0.059581|0.062945|0.072339|0.064925|0.093620|0.121143|0.113938|0.134012|0.105489|0.100418|0.116504|0.159330|0.107986|0.083400|0.084383|0.110548|0.500000|
|1.534832|1.543318|1.699010|1.899223|1.881894|1.677409|2.156198|2.997514|2.480105|5.022876|3.219604|2.609628|3.197365|5.670449|5.146289|5.145447|6.338967|0.134721|6.075192|4.454441|3.799505|3.920161|4.886438|6.587686|8.841637|6.205859|4.280057|3.554026|3.595857|4.381476|6.301944|12.361953|0.205543|17.575894|0.039574|0.039910|0.046632|0.056658|0.045663|0.066442|0.057916|0.055528|0.061312|0.072360|0.066469|0.099253|0.153251|0.132984|0.108352|0.088404|0.092002|0.124270|0.213965|0.107338|0.082963|0.084056|0.110342|0.301536|0.500000|
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