Version2.4
2021-04-30T12:58:59Z
10.1021/jm300687e
Gaussian16
RevisionB.01
SBUNGAY
27-Oct-2018
#N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2)
DUDE C[C@@H]1[C@@H](CCC[C@H]1[NH3+])C(=O)NCC2CCC(CC2)C C63152029
RHF
6-31G(d)
(6D,7F)
C[C@@H]1[C@@H](CCC[C@H]1[NH3+])C(=O)NCC2CCC(CC2)C
C01[X(C16H31N2O1)]
144
C1
347
CC1CCC(CC1)CNC(=O)[C@@H]1CCC[C@H]([C@@H]1C)[NH3+]
CC1CCC(CC1)CNC(=O)[C@@H]1CCC[C@H]([C@@H]1C)[NH3+]
CC1CCC(CC1)CNC(=O)[C@@H]2CCC[C@@H]([NH3+])[C@@H]2C
InChIKey=USGTYPXKEXMQBA-VIGLNQMMSA-O
InChI=1S/C16H30N2O/c1-11-6-8-13(9-7-11)10-18-16(19)14-4-3-5-15(17)12(14)2/h11-15H,3-10,17H2,1-2H3,(H,18,19)/p+1/t11?,12-,13?,14-,15-/m1/s1
InChI=1/C16H30N2O/c1-11-6-8-13(9-7-11)10-18-16(19)14-4-3-5-15(17)12(14)2/h11-15H,3-10,17H2,1-2H3,(H,18,19)/p+1/t11?,12-,13?,14-,15-/m1/s1/fC16H31N2O/h17-18H/q+1
C[C@@H]1[C@@H](CCC[C@H]1[NH3+])C(=O)NCC2CCC(CC2)C
C01[X(C16H31N2O1)]
144
C01
347
CC1CCC(CC1)CNC(=O)[C@@H]1CCC[C@H]([C@@H]1C)[NH3+]
C[C@@H]1CC[C@H](CC1)C[NH][C](=O)[C@@H]1CCC[C@H]([C@@H]1C)[NH3]
C[C@@H]1CC[C@H](CC1)CNC(=O)[C@@H]2CCC[C@@H]([NH3])[C@@H]2C
InChIKey=XUCQSBRJNPSOPH-KJWHEZOQSA-N
InChI=1S/C16H31N2O/c1-11-6-8-13(9-7-11)10-18-16(19)14-4-3-5-15(17)12(14)2/h11-15H,3-10H2,1-2,17H3,(H,18,19)/t11-,12-,13-,14-,15-/m1/s1
InChI=1/C16H31N2O/c1-11-6-8-13(9-7-11)10-18-16(19)14-4-3-5-15(17)12(14)2/h11-15H,3-10H2,1-2,17H3,(H,18,19)/t11-,12-,13-,14-,15-/m1/s1/f/h18H
1560.6423272659
-807.5490897
1-A
8372.7734
74
273
347
|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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|
0.00510 0.06898 0.07555 0.08217 0.09872 0.12674 0.13210 0.15046 0.15943 0.16756 0.16836 0.17538 0.17725 0.17993 0.19023 0.19553 0.20189 0.20512 0.21498 0.22182 0.22629 0.23037 0.23331 0.23785 0.23970 0.24942 0.25472 0.25936 0.26095 0.26999 0.27141 0.27776 0.28534 0.28845 0.29247 0.29988 0.30248 0.31098 0.31813 0.31860 0.32702 0.33374 0.33822 0.36605 0.38023 0.38160 0.39001 0.39793 0.41121 0.42710 0.46368 0.50956 0.54933 0.57227 0.58167 0.58922 0.60223 0.61738 0.63204 0.64343 0.65132 0.66019 0.67695 0.68493 0.69187 0.70352 0.70458 0.71820 0.75046 0.75946 0.76187 0.77363 0.78540 0.79466 0.81428 0.81491 0.82286 0.83475 0.84700 0.85513 0.86673 0.86877 0.87599 0.88927 0.90607 0.91424 0.92183 0.92970 0.93504 0.93779 0.94326 0.94906 0.95503 0.95895 0.97137 0.97338 0.99162 0.99907 1.00486 1.00764 1.01366 1.02631 1.04229 1.04455 1.04624 1.04883 1.05479 1.05756 1.06658 1.07497 1.08168 1.08913 1.09052 1.09129 1.09998 1.10725 1.11376 1.12245 1.12564 1.13181 1.13706 1.13933 1.14376 1.14963 1.15273 1.16051 1.16663 1.16881 1.17945 1.19063 1.20337 1.21247 1.22497 1.24955 1.27278 1.31988 1.33057 1.33828 1.35954 1.37828 1.38722 1.44740 1.46186 1.47766 1.49130 1.50777 1.52830 1.54790 1.57341 1.57993 1.59574 1.60816 1.61796 1.64441 1.67090 1.68564 1.73410 1.74951 1.77029 1.78452 1.80711 1.82569 1.84881 1.86717 1.87256 1.89634 1.92694 1.93463 1.93607 1.95622 1.96004 1.96702 1.98451 1.99898 2.00862 2.02627 2.03626 2.05565 2.07213 2.08438 2.09145 2.10263 2.11929 2.12244 2.13400 2.13771 2.14990 2.15377 2.16722 2.17385 2.18754 2.22268 2.22551 2.24032 2.24915 2.26904 2.27740 2.27760 2.29271 2.30397 2.30860 2.31969 2.33974 2.34192 2.35543 2.35960 2.38601 2.40698 2.41494 2.43619 2.44712 2.47027 2.49819 2.52391 2.53858 2.54796 2.55441 2.56452 2.57033 2.59734 2.60004 2.60380 2.61042 2.63529 2.63888 2.66073 2.70811 2.71179 2.72196 2.73400 2.74211 2.75862 2.76953 2.78000 2.79557 2.84475 2.86505 2.89117 2.90105 2.92241 2.95976 2.98451 2.99584 3.01376 3.02692 3.03994 3.04494 3.05971 3.10475 3.13517 3.15860 3.23621 3.32753 3.46649 4.01480 4.34315 4.45637 4.51229 4.53840 4.55857 4.60443 4.63809 4.67171 4.67627 4.71718 4.75801 4.88252 4.89377 4.93515 4.93992 4.99269 5.00311 5.02893
13.14925
-17.0679 -5.2935 -0.5686
17.8790
|XX|YY|ZZ|XY|XZ|YZ|
-20.6791 -94.5354 -112.1883 33.3873 -8.8776 -8.2411
|XX|YY|ZZ|XY|XZ|YZ|
55.1218 -18.7345 -36.3874 33.3873 -8.8776 -8.2411
|XXX|YYY|ZZZ|XYY|XXY|XXZ|XZZ|YZZ|YYZ|XYZ|
-450.2494 -42.6910 3.8720 -103.4998 -151.0180 71.1986 -35.7866 -8.1807 14.3017 28.7739
|XXXX|YYYY|ZZZZ|XXXY|XXXZ|YYYX|YYYZ|ZZZX|ZZZY|XXYY|XXZZ|YYZZ|XXYZ|YYXZ|ZZXY|
-7132.9802 -1244.6749 -464.1763 828.8995 -304.9005 241.6809 -54.3489 -56.9929 -31.4890 -1369.7939 -1515.5702 -289.8422 -137.5427 -68.1268 65.4796
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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
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10.4502 31.8799 41.4745 51.0749 92.4680 117.3139 136.1409 165.1489 200.4462 217.1928 227.8593 235.7398 239.8641 252.9336 262.2825 266.6521 312.6960 331.4638 337.1363 354.2621 375.7182 399.0803 415.9505 435.8807 462.0688 478.7609 484.9276 499.6685 527.9878 562.4571 599.0182 616.9766 636.5378 778.1635 822.8145 839.5757 851.8858 861.5987 887.8126 889.8948 921.8913 937.3535 958.0747 965.2711 992.9480 1011.3748 1025.6144 1030.5369 1039.9793 1044.7296 1064.8247 1078.7156 1080.4706 1091.7732 1110.8644 1118.2290 1145.4049 1161.3934 1163.8444 1168.0759 1188.8845 1211.9881 1215.7645 1218.9147 1250.7712 1257.7013 1290.4764 1295.1777 1342.2927 1346.2751 1361.8838 1367.1115 1380.2538 1397.4180 1402.7964 1419.4283 1433.7721 1448.4431 1462.3226 1467.4877 1470.4042 1479.8782 1482.6524 1492.0963 1516.4657 1520.6937 1530.7907 1533.9758 1543.0721 1548.9615 1550.4184 1555.0627 1561.9954 1567.8091 1572.1733 1576.7563 1628.0591 1636.5899 1637.7136 1638.2750 1640.3494 1643.7742 1644.5684 1645.5274 1646.3681 1650.9554 1652.3136 1654.1178 1666.7243 1735.3538 1826.2713 1833.0871 1903.4144 3150.9267 3164.5527 3165.3410 3178.3043 3181.5567 3185.2315 3186.0154 3188.6182 3198.8017 3199.5165 3210.7127 3223.3515 3226.2994 3229.5223 3232.4367 3233.3637 3235.8695 3238.4587 3248.0671 3259.2981 3265.5794 3267.0112 3267.6373 3292.2573 3306.7364 3329.1203 3356.8151 3637.2004 3739.7898 3750.6043 3869.7396
3.6824 3.9383 3.2121 4.3376 3.3400 3.1376 3.3290 3.4853 3.2206 2.5132 1.1606 1.3892 1.3242 2.3791 1.4944 2.5288 2.6559 1.9320 2.4633 2.2970 2.6153 2.4785 3.4280 1.8635 3.0055 2.3097 3.1379 3.1754 3.2987 1.5008 1.6213 2.4138 2.4009 4.2520 2.7140 3.7083 2.3423 1.5261 2.1923 2.0936 2.5376 2.0008 1.7027 2.3145 1.6589 1.6006 1.9173 1.7490 1.9401 1.6585 1.4626 1.9359 1.6152 1.8792 1.6604 1.7405 2.1391 2.3550 1.9206 1.1620 1.9210 2.1323 1.4323 2.5291 1.9086 1.7051 2.1157 1.8896 1.6809 1.6365 1.3316 1.4025 1.4501 1.2743 1.1743 1.2847 1.3152 1.2869 1.3823 1.2302 1.3113 1.4265 1.2773 1.2451 1.3885 1.3786 1.4598 1.5320 1.4337 1.3538 1.5058 1.5798 1.5929 1.3027 1.2891 1.4959 1.0849 1.1043 1.1019 1.0840 1.0937 1.0520 1.0603 1.0798 1.0771 1.1017 1.0609 1.0987 1.1505 2.1029 1.0478 1.0449 7.9068 1.0839 1.0832 1.0837 1.0701 1.0638 1.0661 1.0683 1.0623 1.0408 1.0497 1.0695 1.0931 1.0890 1.0992 1.0948 1.0839 1.0855 1.1003 1.0704 1.1021 1.1029 1.0953 1.0896 1.1063 1.1046 1.0960 1.0899 1.0320 1.0948 1.0943 1.0786
0.0002 0.0024 0.0033 0.0067 0.0168 0.0254 0.0364 0.0560 0.0762 0.0699 0.0355 0.0455 0.0449 0.0897 0.0606 0.1059 0.1530 0.1251 0.1650 0.1698 0.2175 0.2326 0.3494 0.2086 0.3781 0.3119 0.4348 0.4671 0.5418 0.2797 0.3428 0.5414 0.5731 1.5170 1.0826 1.5401 1.0015 0.6675 1.0181 0.9768 1.2707 1.0358 0.9208 1.2706 0.9637 0.9646 1.1882 1.0944 1.2363 1.0665 0.9771 1.3272 1.1110 1.3198 1.2072 1.2823 1.6534 1.8715 1.5328 0.9341 1.5998 1.8454 1.2473 2.2139 1.7592 1.5891 2.0759 1.8676 1.7844 1.7475 1.4551 1.5444 1.6277 1.4662 1.3615 1.5250 1.5930 1.5907 1.7416 1.5608 1.6705 1.8407 1.6544 1.6333 1.8813 1.8784 2.0155 2.1240 2.0114 1.9137 2.1327 2.2508 2.2899 1.8867 1.8774 2.1912 1.6942 1.7426 1.7413 1.7141 1.7339 1.6747 1.6896 1.7227 1.7201 1.7692 1.7065 1.7711 1.8830 3.7311 2.0590 2.0686 16.8778 6.3403 6.3913 6.3971 6.3688 6.3446 6.3731 6.3891 6.3638 6.2748 6.3312 6.4956 6.6913 6.6788 6.7550 6.7396 6.6766 6.6970 6.7990 6.6533 6.8982 6.9298 6.8881 6.8544 7.0650 7.1160 7.1568 7.2360 8.0437 9.0213 9.0698 9.5162
1.2139 6.1197 2.7279 2.8826 4.8646 7.8989 6.2668 3.8559 2.7938 3.0175 0.3427 3.7765 0.9243 3.1920 0.9575 5.5434 2.7618 17.6071 0.9760 3.3717 3.4910 8.1232 12.3836 0.4831 11.3975 5.5653 1.1573 1.3825 0.8176 61.5504 27.2864 15.1446 2.7226 4.1492 0.2304 3.8104 6.6965 0.6794 14.9316 1.4762 2.4148 3.4424 9.3938 9.5684 10.8570 1.1921 1.0949 2.6133 13.0096 8.6023 10.3388 12.2409 5.8119 2.9032 1.6895 6.4282 1.8153 2.2325 2.2931 0.6904 1.2434 2.9982 1.3005 3.3227 22.4763 7.5355 8.3527 9.0539 4.5329 113.2626 3.0674 23.1152 37.2316 18.4569 7.5288 36.7768 30.8837 1.9990 2.4433 1.3771 0.8788 0.9137 4.0231 0.9373 8.9984 0.9382 2.4985 15.6065 7.6239 6.6317 0.8553 0.1385 0.3485 1.8012 2.6539 4.2244 0.2128 0.1065 1.2716 16.1507 0.6946 4.7866 2.5876 56.6637 37.1962 7.6084 9.1465 1.7428 190.6889 435.3807 43.4162 61.9643 272.9894 17.9857 3.0514 16.6517 18.0098 14.7052 34.8897 7.1257 78.7737 61.1548 53.0849 24.4140 41.3072 67.8491 24.2424 16.5649 86.0375 27.6033 53.1264 24.4132 80.0102 50.3087 12.3943 41.8612 21.5335 9.0177 6.4173 2.5639 63.7539 89.5858 95.3638 38.5976
0.1763 0.0678 0.2352 0.4605 0.1290 0.1755 0.2262 0.3015 1.0485 0.1226 0.0248 0.2278 0.1043 0.1448 0.0118 0.3647 1.1878 0.0586 0.3164 0.3337 0.0755 0.8837 1.7590 0.4335 1.7718 3.3877 1.6214 1.5146 4.2729 1.4024 0.8286 0.9784 1.0768 11.7725 22.0555 0.2866 8.4302 3.5429 0.6931 0.3449 2.8075 1.9973 2.7843 2.0057 1.0315 0.8529 1.7688 0.8912 4.3950 6.3110 0.8373 5.2760 3.0297 5.5232 1.2410 5.7476 11.2235 14.5159 3.5626 2.0093 5.3099 0.6355 1.4999 1.4667 0.9711 1.2548 8.6200 6.1727 3.9950 2.3120 0.6254 3.1542 15.1282 16.5961 25.6828 6.8108 8.9459 4.4967 3.6683 0.9862 5.2870 1.8526 0.5250 0.8500 0.8903 0.7785 2.8006 13.1786 3.4045 6.4214 2.9811 3.4700 6.0516 1.2311 1.3333 5.0902 15.4130 12.1828 0.1285 15.2977 0.9734 15.0575 15.4493 11.6131 11.1155 0.6169 20.7434 10.0594 2.4498 2.1107 5.6794 5.9052 6.2915 37.4967 98.6419 33.8232 8.8435 29.8837 74.9107 68.9796 40.8370 109.4666 143.0796 80.3438 35.5089 40.7855 83.3582 88.6933 221.7964 69.1996 50.6165 115.6064 78.5581 98.0947 96.3997 54.4060 55.1215 39.0281 21.3190 30.5251 67.5574 39.3612 31.1818 31.6338
0.7143 0.7453 0.6460 0.6481 0.7413 0.7366 0.7460 0.5229 0.1076 0.3926 0.4617 0.2860 0.1252 0.1301 0.5272 0.2353 0.1804 0.4686 0.2082 0.1971 0.5537 0.4698 0.7409 0.6880 0.5631 0.0427 0.5682 0.1764 0.2803 0.6334 0.1247 0.5150 0.2215 0.0407 0.1317 0.6938 0.2602 0.4435 0.7445 0.7478 0.1226 0.6743 0.5125 0.6064 0.6516 0.5974 0.7490 0.7239 0.6043 0.7498 0.5766 0.6955 0.6415 0.7316 0.5813 0.7343 0.5221 0.7103 0.7408 0.6269 0.6754 0.7048 0.6415 0.3222 0.7495 0.2937 0.2183 0.5525 0.4775 0.6715 0.5874 0.5887 0.7252 0.7069 0.7486 0.6963 0.7105 0.6833 0.6007 0.7487 0.7453 0.7487 0.7445 0.4736 0.6860 0.2189 0.7317 0.7495 0.7334 0.7301 0.5399 0.4785 0.5899 0.5900 0.7269 0.6622 0.7488 0.7404 0.2670 0.7282 0.7251 0.7045 0.7497 0.6647 0.7396 0.4930 0.7497 0.7500 0.6375 0.6528 0.7259 0.7413 0.3433 0.4506 0.4801 0.5271 0.7402 0.6478 0.1830 0.1941 0.0772 0.0267 0.0777 0.2557 0.2952 0.3080 0.6421 0.7356 0.1600 0.1627 0.3364 0.1534 0.5554 0.7142 0.5048 0.2438 0.6838 0.7285 0.5836 0.1717 0.0122 0.7110 0.7447 0.1781
0.8334 0.8540 0.7849 0.7865 0.8514 0.8483 0.8545 0.6867 0.1944 0.5638 0.6317 0.4448 0.2226 0.2303 0.6904 0.3810 0.3057 0.6382 0.3447 0.3293 0.7127 0.6393 0.8512 0.8152 0.7205 0.0819 0.7247 0.2999 0.4379 0.7756 0.2218 0.6799 0.3627 0.0783 0.2327 0.8192 0.4129 0.6145 0.8536 0.8557 0.2184 0.8055 0.6777 0.7549 0.7891 0.7479 0.8565 0.8399 0.7534 0.8570 0.7314 0.8204 0.7816 0.8450 0.7352 0.8468 0.6860 0.8306 0.8511 0.7707 0.8062 0.8269 0.7816 0.4874 0.8568 0.4541 0.3584 0.7118 0.6464 0.8035 0.7400 0.7411 0.8407 0.8283 0.8562 0.8210 0.8308 0.8119 0.7505 0.8563 0.8541 0.8563 0.8536 0.6428 0.8138 0.3592 0.8450 0.8568 0.8462 0.8440 0.7012 0.6473 0.7421 0.7421 0.8419 0.7968 0.8563 0.8508 0.4215 0.8427 0.8407 0.8266 0.8569 0.7986 0.8503 0.6604 0.8570 0.8571 0.7786 0.7900 0.8412 0.8514 0.5111 0.6213 0.6487 0.6903 0.8507 0.7863 0.3095 0.3251 0.1434 0.0520 0.1442 0.4073 0.4558 0.4710 0.7820 0.8476 0.2759 0.2799 0.5034 0.2660 0.7141 0.8332 0.6709 0.3920 0.8122 0.8429 0.7371 0.2931 0.0242 0.8311 0.8536 0.3023
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
6 6 1 6 1 6 6 6 6 1 7 1 1 1 6 8 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
12.00000 12.00000 1.00783 12.00000 1.00783 12.00000 12.00000 12.00000 12.00000 1.00783 14.00307 1.00783 1.00783 1.00783 12.00000 15.99491 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
2076.4746 12498.6714 13661.7102
1.00000 0.00019 -0.00007 -0.00019 1.00000 0.00187 0.00007 -0.00187 1.00000
1
0.04171 0.00693 0.00634
0.86914 0.14439 0.13210
15.04 45.87 59.67 73.49 133.04 168.79 195.88 237.61 288.40 312.49 327.84 339.18 345.11 363.92 377.37 383.65 449.90 476.90 485.06 509.70 540.57 574.19 598.46 627.14 664.81 688.83 697.70 718.91 759.66 809.25 861.85 887.69 915.84 1119.60 1183.85 1207.96 1225.67 1239.65 1277.36 1280.36 1326.40 1348.64 1378.46 1388.81 1428.63 1455.14 1475.63 1482.71 1496.30 1503.13 1532.05 1552.03 1554.56 1570.82 1598.29 1608.88 1647.98 1670.99 1674.51 1680.60 1710.54 1743.78 1749.21 1753.75 1799.58 1809.55 1856.71 1863.47 1931.26 1936.99 1959.45 1966.97 1985.88 2010.57 2018.31 2042.24 2062.88 2083.99 2103.96 2111.39 2115.58 2129.21 2133.21 2146.79 2181.86 2187.94 2202.47 2207.05 2220.14 2228.61 2230.71 2237.39 2247.36 2255.73 2262.01 2268.60 2342.41 2354.69 2356.30 2357.11 2360.10 2365.02 2366.17 2367.55 2368.76 2375.36 2377.31 2379.91 2398.04 2496.79 2627.60 2637.40 2738.59 4533.48 4553.09 4554.22 4572.87 4577.55 4582.84 4583.97 4587.71 4602.36 4603.39 4619.50 4637.68 4641.93 4646.56 4650.76 4652.09 4655.69 4659.42 4673.24 4689.40 4698.44 4700.50 4701.40 4736.82 4757.66 4789.86 4829.71 5233.12 5380.72 5396.28 5567.69
0.500256
0.519262
0.520207
0.451468
-807.048833
-807.029827
-807.028883
-807.097622
2.305517D-04
MUNgauss
RevisionA2.1
retrievium
30-Apr-2021
DUDE C[C@@H]1[C@@H](CCC[C@H]1[NH3+])C(=O)NCC2CCC(CC2)C C63152029
RHF
6-31G(d)
(6D,10F)
C1
267.243639
|X|Y|Z|
83.285353 32.451313 19.567820
37.535982
15
|36.858105|
|12.412385|36.858105|
|8.894755|17.465787|0.500000|
|7.446699|12.305530|0.249812|36.858105|
|6.883474|8.952792|0.224695|17.553866|0.500000|
|4.857013|7.473284|0.193268|12.339496|0.246892|36.858105|
|4.303509|6.375240|0.160269|7.447956|0.152616|12.454529|36.858105|
|4.847308|7.453601|0.192312|6.389957|0.135359|7.551264|12.436024|36.858105|
|7.420086|12.405099|0.248410|7.543130|0.154086|6.509599|7.590317|12.487013|36.858105|
|6.821238|8.821238|0.174605|6.712790|0.138304|5.646532|6.742420|8.808548|17.686422|0.500000|
|6.374684|7.622611|0.195794|4.919733|0.114741|4.411172|4.961654|7.721112|12.439859|0.253451|53.358707|
|5.811349|7.026306|0.212288|4.613697|0.112208|4.265099|4.609430|6.980536|8.969667|0.179586|25.662206|0.500000|
|7.127133|6.940415|0.172269|4.540181|0.109213|3.860314|4.131861|5.664412|8.970091|0.222976|25.687772|0.324519|0.500000|
|4.850519|5.626768|0.146331|4.122697|0.096986|3.912852|4.660696|7.229972|9.018548|0.219469|25.664281|0.324959|0.325197|0.500000|
|6.306173|7.456634|0.153299|12.452472|0.247059|7.558321|6.087376|5.097552|6.096873|0.184457|5.731814|0.104677|0.113113|0.102853|36.858105|
|5.932357|6.643313|0.135342|7.984152|0.164820|5.962599|5.875939|5.266371|6.597737|0.236655|6.183937|0.107480|0.123467|0.113930|15.735294|73.516695|
|4.828904|5.171139|0.118910|7.847761|0.210223|5.854776|4.619895|3.838449|4.287879|0.126180|4.450346|0.083887|0.089232|0.081700|14.251104|15.067254|53.358707|
|3.778940|3.837009|0.090866|4.980695|0.133361|4.193645|3.675200|3.137708|3.444094|0.104716|3.766318|0.070686|0.076624|0.071102|7.701773|11.922725|17.767796|36.858105|
|3.478253|3.300283|0.080232|3.981353|0.113097|3.313973|2.915079|2.614066|2.913548|0.087162|3.343912|0.063523|0.069540|0.063035|5.351057|8.579067|10.393069|12.444334|36.858105|
|2.761052|2.648540|0.065643|3.075744|0.085884|2.710151|2.479997|2.239297|2.438177|0.073212|2.870351|0.054658|0.059631|0.055166|3.918853|6.713945|6.780096|7.588147|12.412822|36.858105|
|2.479712|2.323242|0.058609|2.606936|0.074129|2.300142|2.109683|1.950655|2.130497|0.063158|2.578108|0.049559|0.054073|0.049591|3.140278|5.389761|5.154535|4.904863|7.498604|12.445026|36.858105|
|2.641533|2.383988|0.059907|2.587649|0.073480|2.229916|2.057926|1.950399|2.178681|0.064843|2.679535|0.051352|0.057132|0.051338|3.087771|5.396304|4.845955|4.324204|6.365191|7.487983|12.424044|36.858105|
|3.254468|2.830934|0.070470|3.067650|0.088655|2.535885|2.290009|2.185798|2.501433|0.074060|3.055503|0.058543|0.065734|0.057547|3.670347|6.250196|5.789428|4.873880|7.505064|6.471596|7.582616|12.422715|36.858105|
|3.989848|3.493407|0.083872|3.929554|0.111280|3.122057|2.789312|2.618944|3.048860|0.092052|3.582228|0.067560|0.076613|0.066868|5.137285|8.659375|8.467796|7.471778|12.422688|7.565466|6.467622|7.485797|12.439328|36.858105|
|2.280442|2.058144|0.052700|2.192298|0.062767|1.920467|1.780162|1.705666|1.888628|0.055474|2.370882|0.045912|0.050625|0.045618|2.510708|4.378045|3.839264|3.241311|4.323627|4.883912|7.521658|12.462504|7.521705|4.883027|36.858105|
|17.588162|8.740305|0.173271|6.554378|0.161476|4.422748|4.097149|4.490356|6.806370|0.204266|7.855673|0.137256|0.185574|0.129409|6.809495|12.658601|7.001846|4.189010|3.859254|3.046207|2.707324|2.931073|3.641874|4.632924|2.478779|0.500000|
|17.513786|8.680078|0.215693|5.432333|0.143335|4.028652|3.740720|4.426765|6.537217|0.162911|9.438128|0.183486|0.239683|0.143442|4.672411|8.173327|5.152681|3.122703|2.943716|2.420402|2.221955|2.388856|2.891784|3.379629|2.109777|0.299948|0.500000|
|17.578823|8.815584|0.210512|7.010907|0.212352|4.567727|3.816957|4.043323|5.450691|0.140765|6.488130|0.127746|0.143030|0.106589|5.934096|9.143182|6.813103|3.866069|3.702972|2.875038|2.617413|2.797729|3.550315|4.294408|2.424344|0.301918|0.305573|0.500000|
|4.040407|5.463371|0.141908|8.795231|0.210725|17.570141|8.836415|5.501172|4.872758|0.126341|4.840921|0.095409|0.089111|0.090098|7.074480|9.713520|8.625550|4.578816|3.513446|2.886129|2.411901|2.282394|2.561658|3.153904|1.957761|0.105971|0.094236|0.109724|0.500000|
|4.512338|6.761888|0.206493|8.869544|0.222348|17.525801|8.852531|6.807544|5.710622|0.131129|5.768715|0.120409|0.102349|0.103973|5.535802|8.105517|6.327704|3.488740|2.904007|2.411602|2.097247|2.044255|2.322322|2.773950|1.791103|0.109541|0.108387|0.120919|0.304067|0.500000|
|4.096690|5.588704|0.132546|6.669236|0.137427|8.818242|17.586681|8.859848|6.816470|0.197341|6.192889|0.112672|0.109283|0.121998|6.666148|12.613206|6.793565|4.114811|3.145124|2.696368|2.249064|2.180624|2.401999|2.973359|1.863592|0.114522|0.098053|0.100662|0.214089|0.173541|0.500000|
|3.498886|4.812701|0.129549|5.459844|0.123891|8.845545|17.580061|8.883698|5.534033|0.138860|5.629996|0.110728|0.096770|0.111918|4.644339|7.971162|5.233043|3.194041|2.585400|2.253419|1.935295|1.872620|2.052881|2.445834|1.638499|0.092481|0.087309|0.088585|0.212013|0.215977|0.303406|0.500000|
|4.036454|5.456074|0.141224|4.804760|0.107003|5.498815|8.820558|17.529838|8.830504|0.214555|9.589048|0.171531|0.146508|0.216368|4.247270|8.226236|4.526008|2.847419|2.393591|2.098641|1.835879|1.837184|2.027495|2.400901|1.614757|0.108248|0.105944|0.094486|0.123394|0.139578|0.215881|0.212613|0.500000|
|4.502154|6.742375|0.205201|5.637792|0.128954|6.806477|8.841838|17.487598|8.859381|0.173553|9.737963|0.211508|0.146083|0.182530|4.279826|7.482784|4.621310|2.784911|2.380840|2.049175|1.812026|1.813847|2.033922|2.389206|1.606053|0.110873|0.118803|0.107600|0.139783|0.200806|0.173886|0.216743|0.301821|0.500000|
|4.534486|4.889437|0.118667|7.552933|0.239264|5.857216|4.315954|3.587169|3.902789|0.109638|4.152045|0.080308|0.082867|0.075910|9.472794|10.868930|26.050997|9.032150|6.777253|4.557591|3.626779|3.372390|4.046044|5.487420|2.741999|0.126645|0.100416|0.137472|0.183394|0.135766|0.122790|0.102688|0.085599|0.091265|0.500000|
|3.208230|3.363240|0.082006|4.369101|0.118031|4.003908|3.536099|2.938355|3.086457|0.092252|3.409029|0.064691|0.068438|0.065176|6.064269|9.516670|12.506902|17.554592|8.835620|7.114034|4.614740|3.834809|4.064054|5.472015|2.979905|0.095813|0.075435|0.090963|0.127630|0.093446|0.110133|0.088039|0.074809|0.073136|0.215604|0.500000|
|3.780963|3.825562|0.088952|4.713086|0.119400|4.015547|3.751955|3.254518|3.613387|0.114691|3.945271|0.072620|0.080597|0.075384|7.528302|14.116867|12.629026|17.650503|8.805355|6.773622|4.516757|4.158456|4.542689|6.862908|3.119923|0.120883|0.087525|0.103071|0.117788|0.091981|0.121403|0.089793|0.083649|0.078530|0.179978|0.302714|0.500000|
|3.337908|3.190980|0.079492|3.901142|0.116446|3.279236|2.798904|2.500394|2.750237|0.080044|3.178374|0.061349|0.065752|0.059621|4.866980|7.413702|9.626694|8.914407|17.450719|8.915627|6.857805|5.678470|6.855630|8.897189|4.187539|0.098949|0.078937|0.101875|0.097859|0.081506|0.081817|0.069729|0.063067|0.064379|0.203355|0.211826|0.173976|0.500000|
|2.526767|2.491137|0.062466|2.936421|0.082154|2.676202|2.446831|2.171521|2.309222|0.068676|2.710556|0.051936|0.055666|0.052367|3.661926|6.187399|6.385808|6.969296|8.808061|17.525505|8.832552|5.474384|4.849506|5.501090|4.067055|0.075923|0.061826|0.072873|0.080938|0.066326|0.073898|0.062626|0.056654|0.055426|0.122921|0.216120|0.167423|0.215278|0.500000|
|2.724912|2.615940|0.064265|2.980918|0.080999|2.644071|2.490085|2.264635|2.472392|0.075640|2.918976|0.055026|0.060795|0.056605|3.857140|6.972063|6.298313|7.007449|8.849681|17.489315|8.850295|6.746822|5.677949|6.811139|4.504708|0.085033|0.066736|0.076968|0.077353|0.064893|0.076473|0.062732|0.059679|0.056986|0.112981|0.179221|0.204965|0.174319|0.303339|0.500000|
|2.405400|2.264392|0.057843|2.559114|0.074274|2.269527|2.049623|1.889032|2.048662|0.059839|2.483195|0.048186|0.051882|0.047584|3.001119|5.015305|4.988863|4.519562|6.753825|8.851706|17.488756|8.850566|6.818159|5.672150|6.943035|0.071520|0.059989|0.071644|0.066526|0.058111|0.059924|0.052524|0.049098|0.049218|0.101530|0.121290|0.110771|0.202235|0.215148|0.173709|0.500000|
|2.196815|2.079518|0.052810|2.308984|0.065047|2.080627|1.938757|1.796757|1.940542|0.057560|2.369450|0.045599|0.049572|0.045991|2.742280|4.787353|4.378310|4.088655|5.482086|8.847984|17.539258|8.818102|5.509888|4.848423|6.887675|0.066342|0.055352|0.063631|0.060654|0.052941|0.057552|0.049894|0.047437|0.046445|0.085528|0.111169|0.108510|0.140575|0.213310|0.215329|0.303632|0.500000|
|2.619470|2.363456|0.058926|2.530517|0.070380|2.189736|2.060530|1.966193|2.204741|0.066570|2.723310|0.051735|0.058304|0.052555|3.056380|5.527495|4.654648|4.195050|5.687899|6.857787|8.922879|17.473132|8.924359|6.859952|8.925633|0.082174|0.066148|0.075360|0.061840|0.055434|0.061275|0.051995|0.051922|0.050415|0.087628|0.102773|0.118758|0.132728|0.140487|0.202219|0.174377|0.215253|0.500000|
|3.141896|2.756814|0.069885|3.017854|0.089867|2.508109|2.223022|2.112414|2.391742|0.069412|2.926994|0.056825|0.062554|0.054891|3.481464|5.726552|5.591980|4.495712|6.762870|5.679689|6.822265|8.852181|17.484265|8.845895|6.942706|0.094260|0.077816|0.097930|0.070822|0.064673|0.063848|0.055725|0.054060|0.055267|0.114214|0.107595|0.111319|0.202316|0.127087|0.131412|0.200974|0.139807|0.174404|0.500000|
|3.317577|2.794067|0.069755|2.912453|0.083626|2.397823|2.191719|2.138875|2.481239|0.073463|3.097690|0.059321|0.067673|0.058288|3.396419|5.912845|5.070866|4.055668|5.482966|4.848142|5.509436|8.817950|17.528342|8.839319|6.893031|0.104091|0.083635|0.100172|0.066108|0.061524|0.063475|0.054539|0.055350|0.055487|0.098180|0.094884|0.109234|0.140483|0.106759|0.126991|0.139767|0.123390|0.215222|0.303540|0.500000|
|3.978240|3.476665|0.082175|3.787643|0.102559|3.043888|2.821222|2.683253|3.159603|0.098496|3.728685|0.069117|0.080418|0.070299|5.081438|9.401504|7.662045|6.915040|8.860745|6.817418|5.680386|6.748020|8.841749|17.492312|4.504791|0.134381|0.094560|0.112996|0.084322|0.074423|0.085170|0.068399|0.069312|0.067026|0.131220|0.142014|0.208461|0.174205|0.139747|0.200999|0.131378|0.127126|0.202393|0.173570|0.214782|0.500000|
|4.994593|4.158086|0.098508|4.650480|0.135099|3.480963|3.027894|2.878096|3.446410|0.102493|4.014684|0.075897|0.086483|0.073369|5.952825|9.512743|9.427869|6.806570|8.800657|5.497886|4.846100|5.475273|8.838156|17.526621|4.068048|0.161595|0.113322|0.156548|0.095481|0.086161|0.087951|0.072665|0.071925|0.073222|0.173307|0.139122|0.170242|0.214388|0.123175|0.139598|0.126888|0.106742|0.140598|0.215014|0.213509|0.303308|0.500000|
|2.050976|1.879163|0.048282|2.001413|0.056848|1.782969|1.669779|1.596394|1.748656|0.051436|2.201476|0.042641|0.046791|0.042687|2.286007|4.023103|3.472899|2.956337|3.789446|4.522536|6.859307|8.774591|5.472177|4.046591|17.549138|0.061728|0.052993|0.059852|0.050698|0.046227|0.048727|0.042997|0.042281|0.041756|0.068726|0.077285|0.080067|0.101203|0.108663|0.119596|0.172144|0.206103|0.213409|0.141077|0.140925|0.107588|0.094692|0.500000|
|2.293248|2.036981|0.052243|2.126417|0.060715|1.853031|1.727765|1.678121|1.873647|0.055022|2.382917|0.046151|0.051324|0.045845|2.408212|4.239548|3.592446|2.951151|3.789354|4.046488|5.471162|8.771007|6.857003|4.521486|17.544281|0.069459|0.059645|0.067586|0.051884|0.048219|0.050050|0.044103|0.044231|0.043990|0.071022|0.074586|0.080185|0.101180|0.094664|0.107550|0.141050|0.140842|0.213364|0.172045|0.206243|0.119560|0.108710|0.301759|0.500000|
|2.228425|2.020431|0.052237|2.165549|0.062923|1.902969|1.743916|1.665356|1.833467|0.053251|2.300732|0.044902|0.048925|0.044114|2.438569|4.171580|3.766676|3.114794|4.150609|4.516369|6.793717|8.775921|6.792719|4.514530|17.529042|0.066178|0.057295|0.066707|0.054107|0.049686|0.050280|0.044755|0.043577|0.043872|0.076452|0.080541|0.081185|0.118388|0.108596|0.110762|0.205780|0.168462|0.173549|0.205743|0.168574|0.110741|0.108578|0.301627|0.301525|0.500000|
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