Version2.0
2020-07-19T21:43:25Z
10.1021/jm300687e
Gaussian16
RevisionB.01
CFLINN
25-Apr-2020
#N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2)
DUDE CCCN1c2ccccc2[C@@]3(C1=O)c4c(=O)c5cc(c(cc5oc4C(=O)N3Cc6ccccc6)C)C C39890752
RHF
6-31G(d)
(6D,7F)
CCCN1c2ccccc2[C@@]3(C1=O)c4c(=O)c5cc(c(cc5oc4C(=O)N3Cc6ccccc6)C)C
C01[X(C30H26N2O4)]
180
C1
592
CCCN1c2ccccc2[C@]2(C1=O)N(Cc1ccccc1)C(=O)c1c2c(=O)c2cc(C)c(cc2o1)C
CCCN1c2ccccc2[C@]2(C1=O)N(Cc1ccccc1)C(=O)c1c2c(=O)c2cc(C)c(cc2o1)C
CCCN1C(=O)[C@]2(N(Cc3ccccc3)C(=O)C4=C2C(=O)c5cc(C)c(C)cc5O4)c6ccccc16
InChIKey=DWLGHNLWCGSRCE-PMERELPUSA-N
InChI=1S/C30H26N2O4/c1-4-14-31-23-13-9-8-12-22(23)30(29(31)35)25-26(33)21-15-18(2)19(3)16-24(21)36-27(25)28(34)32(30)17-20-10-6-5-7-11-20/h5-13,15-16H,4,14,17H2,1-3H3/t30-/m0/s1
InChI=1/C30H26N2O4/c1-4-14-31-23-13-9-8-12-22(23)30(29(31)35)25-26(33)21-15-18(2)19(3)16-24(21)36-27(25)28(34)32(30)17-20-10-6-5-7-11-20/h5-13,15-16H,4,14,17H2,1-3H3/t30-/m0/s1
CCCN1c2ccccc2[C@@]3(C1=O)c4c(=O)c5cc(c(cc5oc4C(=O)N3Cc6ccccc6)C)C
C01[X(C30H26N2O4)]
180
C01
592
CCCN1c2ccccc2[C@]2(C1=O)N(Cc1ccccc1)C(=O)c1c2c(=O)c2cc(C)c(cc2o1)C
CCCN1[C]2[CH][CH][CH][CH][C]2[C@]2(C1=O)N(C[C]1[CH][CH][CH][CH][CH]1)C(=O)C1=C2C(=O)[C]2[CH][C]([C]([CH][C]2O1)C)C
CCCN1[C]2[CH][CH][CH][CH][C]2[C@@]3(N(C[C]4[CH][CH][CH][CH][CH]4)C(=O)C5=C3C(=O)[C]6[CH][C](C)[C](C)[CH][C]6O5)C1=O
InChIKey=DWLGHNLWCGSRCE-PMERELPUSA-N
InChI=1S/C30H26N2O4/c1-4-14-31-23-13-9-8-12-22(23)30(29(31)35)25-26(33)21-15-18(2)19(3)16-24(21)36-27(25)28(34)32(30)17-20-10-6-5-7-11-20/h5-13,15-16H,4,14,17H2,1-3H3/t30-/m0/s1
InChI=1/C30H26N2O4/c1-4-14-31-23-13-9-8-12-22(23)30(29(31)35)25-26(33)21-15-18(2)19(3)16-24(21)36-27(25)28(34)32(30)17-20-10-6-5-7-11-20/h5-13,15-16H,4,14,17H2,1-3H3/t30-/m0/s1
3860.3462697010
-1559.6066663
1-A
17299.8576
126
466
592
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10.14160
0.9169 1.5081 3.9357
4.3133
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-168.5593 -205.9642 -215.9594 -13.4068 -2.7258 -7.6219
|XX|YY|ZZ|XY|XZ|YZ|
28.2684 -9.1366 -19.1318 -13.4068 -2.7258 -7.6219
|XXX|YYY|ZZZ|XYY|XXY|XXZ|XZZ|YZZ|YYZ|XYZ|
192.4025 54.0236 28.7129 -20.8350 -17.4913 41.9978 -19.8757 7.2474 29.4686 13.5273
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-13058.5135 -6827.5722 -2213.3126 -290.8222 -56.9264 -73.4889 -142.4002 -55.1204 25.8171 -3395.5429 -2731.4083 -1580.3766 -39.8982 -95.3490 -21.3645
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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180
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15.9778 23.6593 28.2545 34.7643 40.5138 44.4328 60.5622 71.1057 87.9074 89.5950 96.0649 113.1759 119.7739 130.0796 137.1773 154.3040 185.2565 187.9645 202.0135 213.3807 225.0039 248.1482 263.6821 267.4713 273.7706 290.7288 297.2732 328.0821 333.3526 341.0543 364.5740 383.7174 388.6586 396.0665 405.7317 437.1870 455.2816 456.2381 495.7454 497.8153 510.7598 530.1912 530.9553 564.0911 583.1733 597.3461 602.1719 631.6780 652.3009 679.9620 680.7681 696.8277 700.0493 735.7743 744.3259 757.5256 778.6545 781.9234 800.2797 802.2581 810.5315 833.4745 841.9538 847.8722 852.2412 876.0454 891.3599 898.5186 915.8121 921.8516 960.2386 963.5301 974.6062 983.6581 988.0077 1028.2331 1037.7633 1043.3283 1062.4591 1064.9039 1080.2199 1083.7521 1090.2937 1104.3188 1107.6844 1109.9188 1111.0344 1126.6868 1128.8604 1130.7439 1132.3628 1158.8451 1161.4636 1179.2448 1183.0814 1185.3162 1206.8672 1213.0184 1224.3815 1228.0439 1240.5069 1266.5719 1272.0299 1278.0598 1305.1405 1312.6777 1322.6293 1325.0507 1334.0866 1337.5097 1353.6119 1373.5469 1400.2979 1406.2894 1421.5253 1431.8150 1451.7171 1456.2094 1463.4171 1489.1195 1518.1173 1522.5173 1532.5914 1541.0401 1559.9531 1561.4841 1569.5134 1574.9816 1580.3044 1622.7778 1624.4527 1628.4897 1633.1552 1634.3540 1635.6818 1639.2618 1639.6170 1643.0765 1644.7105 1647.9569 1654.1704 1662.5498 1666.9039 1673.0671 1754.2657 1786.9693 1800.2376 1813.6372 1817.0527 1830.7879 1876.9414 1956.3192 1990.9064 2001.3997 3197.5332 3202.8703 3209.7301 3223.1060 3233.6863 3245.3259 3252.6359 3257.1452 3262.2432 3270.1983 3271.9232 3289.3806 3295.1498 3308.2530 3311.3743 3350.9658 3358.9709 3363.6340 3370.5515 3375.2027 3382.2633 3389.8035 3389.8754 3392.7570 3396.8687 3397.2383
4.7425 4.8253 4.4065 5.3320 4.1997 4.2110 4.0748 4.8558 2.3945 2.6016 5.5112 8.7224 6.9287 4.2526 1.1173 5.1392 1.8649 3.9540 4.6434 1.7592 4.9221 1.2462 4.2535 3.8057 5.0565 4.1053 3.9517 2.8473 3.5500 4.7554 2.6310 5.4889 6.5644 5.1081 4.7271 4.4580 4.6346 3.1072 3.6269 4.3858 4.7580 8.0877 4.0780 4.1230 8.6239 8.4437 4.2309 5.7658 5.3956 6.0016 4.6075 5.1834 5.9770 5.9453 6.9492 5.0136 2.6749 2.8264 3.7904 1.2900 4.7396 2.3197 2.5728 1.7248 5.8562 4.1655 5.2228 3.4949 2.8851 3.7798 1.6468 1.2565 1.4452 2.0155 1.4010 3.8927 2.2077 1.3856 1.9073 1.9591 2.9946 2.7717 5.9813 1.8257 1.3689 2.0692 1.6151 2.0913 2.0699 1.3364 2.2237 3.2334 1.4515 4.4209 1.5985 1.8870 2.3316 2.6078 2.1021 2.1255 3.5239 2.4483 2.1443 2.0581 1.2326 3.0041 2.4937 2.5573 2.7787 1.7275 2.0920 2.4159 1.3679 2.2224 2.1968 4.6265 1.3563 2.3682 1.3279 1.5205 2.9364 1.9340 2.4224 1.6140 1.3198 1.4150 1.3731 1.3229 2.6123 2.0749 1.0455 1.3710 1.3191 1.0923 2.2552 1.2725 1.0443 1.0989 1.0520 2.3772 1.0895 2.4202 3.0389 2.1758 7.8209 5.1938 6.4697 5.2162 6.4515 6.4899 11.9812 12.8597 12.3192 12.3420 1.0380 1.0391 1.0380 1.0643 1.0722 1.0997 1.1021 1.0625 1.1018 1.1015 1.1008 1.1010 1.1020 1.1057 1.1001 1.0868 1.0899 1.0876 1.0933 1.0918 1.0961 1.0972 1.0954 1.0930 1.0972 1.0923
0.0007 0.0016 0.0021 0.0038 0.0041 0.0049 0.0088 0.0145 0.0109 0.0123 0.0300 0.0658 0.0586 0.0424 0.0124 0.0721 0.0377 0.0823 0.1116 0.0472 0.1468 0.0452 0.1742 0.1604 0.2233 0.2044 0.2058 0.1806 0.2324 0.3259 0.2060 0.4762 0.5842 0.4721 0.4585 0.5020 0.5660 0.3811 0.5252 0.6404 0.7313 1.3395 0.6774 0.7730 1.7280 1.7752 0.9039 1.3555 1.3527 1.6349 1.2581 1.4829 1.7258 1.8963 2.2684 1.6951 0.9555 1.0182 1.4303 0.4892 1.8346 0.9494 1.0745 0.7306 2.5060 1.8835 2.4449 1.6624 1.4257 1.8925 0.8946 0.6873 0.8088 1.1490 0.8058 2.4249 1.4008 0.8887 1.2685 1.3090 2.0588 1.9180 4.1892 1.3118 0.9896 1.5019 1.1747 1.5642 1.5541 1.0067 1.6799 2.5583 1.1537 3.6222 1.3183 1.5620 2.0009 2.2608 1.8566 1.8886 3.1950 2.3141 2.0442 1.9807 1.2370 3.0498 2.5702 2.6454 2.9138 1.8208 2.2584 2.6854 1.5803 2.5895 2.6154 5.5882 1.6841 2.9589 1.6756 1.9865 3.9873 2.6414 3.3523 2.2583 1.8922 2.0328 1.9929 1.9334 3.8438 3.2194 1.6254 2.1421 2.0729 1.7190 3.5549 2.0146 1.6542 1.7479 1.6767 3.8037 1.7564 3.9414 4.9749 3.5884 14.1806 9.7717 12.3536 10.1089 12.5502 12.8164 24.8686 28.9975 28.7695 29.1276 6.2527 6.2806 6.3009 6.5145 6.6060 6.8243 6.8700 6.6416 6.9086 6.9401 6.9435 7.0189 7.0496 7.1298 7.1072 7.1904 7.2450 7.2501 7.3178 7.3284 7.3875 7.4285 7.4163 7.4128 7.4592 7.4275
0.0201 0.7734 0.2907 1.3398 0.0663 0.0049 0.7927 0.5461 0.0232 0.2013 0.9913 0.9578 2.0251 1.2918 0.3549 5.1903 0.8019 0.3222 0.0699 0.0422 0.0687 0.1285 2.6822 0.9162 12.3253 6.0164 2.4700 1.0718 6.9489 7.9471 1.7816 1.9846 8.3674 1.9159 3.0413 3.0746 8.6845 1.8545 4.9136 0.8301 1.0619 7.8088 16.0962 17.1091 1.2105 4.7402 3.8887 3.1515 17.4309 1.1804 0.3573 16.3189 0.8497 5.2809 14.1398 11.8263 12.8712 21.8156 23.5976 3.6591 14.9692 12.6009 2.7166 60.5248 24.4782 11.2953 12.4877 6.2946 8.5659 36.9717 7.5862 0.8860 2.2561 4.5974 24.6799 14.3035 26.0903 2.0958 12.1502 3.5389 2.9818 5.5934 1.0871 4.0983 0.1494 2.2015 1.5848 2.9104 1.5249 1.0377 2.3128 8.0934 5.9253 15.5772 0.0064 6.2267 32.8381 22.9362 8.2315 9.0926 65.1498 29.7372 77.8284 4.9617 2.8301 46.7916 8.8312 46.7790 27.9786 15.5786 33.0182 8.0397 8.3670 26.1614 11.2722 68.1690 36.1083 262.5502 23.9304 84.4543 143.9586 293.7987 69.7408 6.3914 11.9674 45.7462 1.3176 33.1124 84.1447 3.6905 0.1114 73.4350 13.7785 2.2969 57.9664 15.9755 14.5126 6.9721 1.9768 227.8830 8.7549 0.4354 102.6310 10.0672 6.8972 2.4914 17.1954 1.5999 110.5604 178.8393 174.3956 582.3134 211.7360 652.7501 43.6327 22.7076 52.6235 13.1382 39.7699 10.8119 17.9274 17.9975 29.6798 48.7751 45.1800 29.5915 15.2711 5.4650 19.4207 4.2333 4.3644 2.8309 34.7704 11.3783 27.6630 26.9982 12.7766 3.6374 15.7434 1.9289
3.2294 4.5451 0.9600 3.6546 2.2490 5.6304 2.3909 2.2626 1.5715 2.2933 0.3796 0.3789 2.0294 1.5356 0.2611 0.9128 0.4994 2.8662 1.4044 0.4015 2.5703 0.2176 1.0652 1.8847 1.2286 2.1801 2.2816 0.9879 1.8967 1.1869 1.7175 2.5279 1.9438 2.9647 0.3668 1.5261 1.2591 0.2936 0.5915 1.4933 2.2739 6.3243 2.3537 3.2767 13.8403 0.8041 1.2267 0.9031 0.9954 4.1321 0.4542 1.0422 0.6149 5.6221 4.3040 9.2810 0.5071 0.8535 5.1919 2.1456 13.8058 5.0930 0.2684 1.0262 1.2766 0.6397 2.5440 11.2772 3.0939 1.2446 9.3766 2.0864 1.4871 3.3899 1.7277 2.3582 2.1766 1.5478 2.8553 2.1357 7.5112 5.2523 26.0224 8.8320 0.4885 9.0781 3.3390 3.2961 12.1343 0.6315 6.5295 2.9891 0.5517 1.2364 0.3598 0.2781 2.1537 3.8392 2.2303 12.1101 4.7633 5.7696 6.7164 6.3604 4.3145 7.3604 3.2124 3.7451 5.1736 1.8024 2.6529 6.6155 4.9321 23.1183 28.4123 54.6194 9.2944 5.3836 1.9173 2.1611 18.8827 9.2105 11.9631 3.3854 1.0137 9.8021 3.3592 22.3330 10.3063 0.6715 24.6991 6.6790 15.6265 35.1307 4.1163 7.6945 13.1809 1.2658 18.4197 6.0347 5.3705 14.9115 3.7806 1.1741 62.8032 7.5773 10.2380 21.5497 35.5472 62.8915 62.3643 93.6285 28.4000 39.6777 86.6391 65.2363 285.4593 74.6233 80.1021 89.9116 58.0528 55.9048 128.2351 5.9638 92.0485 33.3864 84.3752 41.0431 32.4261 26.9095 94.3343 53.8774 59.1731 67.7349 69.5407 195.6052 59.2795 61.8911 212.5409 68.8196
0.7317 0.7377 0.7112 0.7486 0.7368 0.7368 0.7335 0.6997 0.6991 0.7304 0.6376 0.7442 0.7021 0.6389 0.7205 0.6509 0.7488 0.7357 0.4298 0.7375 0.7365 0.5634 0.6203 0.1345 0.4237 0.4277 0.3518 0.2966 0.2884 0.4930 0.7108 0.7118 0.5139 0.7005 0.7087 0.1929 0.5681 0.6953 0.6750 0.6903 0.2122 0.2367 0.7300 0.5920 0.1244 0.2786 0.7484 0.6698 0.7449 0.7355 0.5826 0.6075 0.5917 0.0985 0.2172 0.2440 0.7451 0.7148 0.1696 0.0788 0.0972 0.1077 0.4913 0.5079 0.6836 0.6727 0.2200 0.1377 0.6625 0.5929 0.2859 0.7294 0.6709 0.3500 0.7489 0.6831 0.3522 0.7262 0.6469 0.1045 0.1664 0.7311 0.1025 0.2782 0.2935 0.6338 0.6320 0.1047 0.1673 0.7029 0.0982 0.7327 0.7491 0.5519 0.7489 0.5362 0.3440 0.6336 0.4469 0.3643 0.7051 0.2455 0.4570 0.2061 0.6730 0.3589 0.1255 0.7475 0.1529 0.1521 0.7270 0.5868 0.2890 0.1288 0.1357 0.3480 0.5303 0.6690 0.7055 0.5449 0.2530 0.7251 0.5499 0.7366 0.1651 0.5876 0.7141 0.4981 0.1764 0.6392 0.7500 0.7053 0.7018 0.7227 0.2805 0.3198 0.7490 0.7462 0.7468 0.2218 0.7320 0.3689 0.4187 0.7367 0.5984 0.7500 0.5728 0.6100 0.7009 0.4804 0.1390 0.1365 0.2580 0.1495 0.0037 0.0768 0.0442 0.1441 0.2402 0.7203 0.7493 0.0331 0.7493 0.7321 0.5885 0.7498 0.7490 0.5328 0.4384 0.7098 0.7029 0.6400 0.7494 0.7358 0.1725 0.0917 0.5923 0.2829 0.1134 0.2223
0.8451 0.8491 0.8312 0.8562 0.8485 0.8485 0.8463 0.8233 0.8229 0.8442 0.7787 0.8533 0.8250 0.7797 0.8376 0.7885 0.8563 0.8478 0.6012 0.8489 0.8483 0.7207 0.7657 0.2371 0.5952 0.5991 0.5205 0.4575 0.4476 0.6605 0.8309 0.8316 0.6789 0.8239 0.8295 0.3234 0.7246 0.8202 0.8060 0.8168 0.3501 0.3828 0.8439 0.7437 0.2212 0.4358 0.8561 0.8023 0.8538 0.8476 0.7363 0.7559 0.7435 0.1794 0.3569 0.3923 0.8540 0.8337 0.2900 0.1460 0.1772 0.1945 0.6589 0.6736 0.8120 0.8044 0.3606 0.2420 0.7970 0.7444 0.4446 0.8435 0.8030 0.5185 0.8564 0.8117 0.5209 0.8414 0.7856 0.1893 0.2854 0.8447 0.1859 0.4353 0.4538 0.7759 0.7745 0.1896 0.2867 0.8255 0.1788 0.8458 0.8566 0.7112 0.8564 0.6981 0.5119 0.7757 0.6177 0.5341 0.8270 0.3943 0.6273 0.3418 0.8046 0.5282 0.2231 0.8555 0.2653 0.2640 0.8419 0.7396 0.4485 0.2281 0.2390 0.5163 0.6931 0.8017 0.8273 0.7055 0.4038 0.8406 0.7096 0.8483 0.2833 0.7403 0.8332 0.6650 0.3000 0.7799 0.8571 0.8272 0.8248 0.8390 0.4381 0.4846 0.8565 0.8546 0.8551 0.3631 0.8453 0.5390 0.5902 0.8484 0.7487 0.8571 0.7284 0.7578 0.8241 0.6490 0.2440 0.2402 0.4102 0.2601 0.0074 0.1427 0.0846 0.2518 0.3873 0.8374 0.8567 0.0640 0.8567 0.8453 0.7409 0.8570 0.8565 0.6952 0.6096 0.8302 0.8255 0.7805 0.8568 0.8478 0.2942 0.1679 0.7439 0.4410 0.2037 0.3637
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 60 61 62
6 6 6 7 6 6 6 6 6 6 6 6 8 6 6 8 6 6 6 6 6 6 8 6 6 8 7 6 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
12.00000 12.00000 12.00000 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 15.99491 12.00000 12.00000 15.99491 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 15.99491 12.00000 12.00000 15.99491 14.00307 12.00000 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
11666.5156 21589.5565 27786.6498
0.99996 -0.00898 0.00278 0.00902 0.99984 -0.01517 -0.00264 0.01519 0.99988
1
0.00742 0.00401 0.00312
0.15469 0.08359 0.06495
22.99 34.04 40.65 50.02 58.29 63.93 87.14 102.31 126.48 128.91 138.22 162.83 172.33 187.16 197.37 222.01 266.54 270.44 290.65 307.01 323.73 357.03 379.38 384.83 393.89 418.29 427.71 472.04 479.62 490.70 524.54 552.08 559.19 569.85 583.76 629.01 655.05 656.42 713.27 716.25 734.87 762.83 763.93 811.60 839.06 859.45 866.39 908.84 938.52 978.31 979.47 1002.58 1007.21 1058.62 1070.92 1089.91 1120.31 1125.01 1151.42 1154.27 1166.17 1199.18 1211.38 1219.90 1226.18 1260.43 1282.47 1292.77 1317.65 1326.34 1381.57 1386.30 1402.24 1415.26 1421.52 1479.40 1493.11 1501.12 1528.64 1532.16 1554.20 1559.28 1568.69 1588.87 1593.71 1596.93 1598.53 1621.05 1624.18 1626.89 1629.22 1667.32 1671.09 1696.67 1702.19 1705.41 1736.41 1745.26 1761.61 1766.88 1784.81 1822.31 1830.17 1838.84 1877.81 1888.65 1902.97 1906.45 1919.45 1924.38 1947.55 1976.23 2014.72 2023.34 2045.26 2060.06 2088.70 2095.16 2105.53 2142.51 2184.23 2190.56 2205.06 2217.21 2244.42 2246.63 2258.18 2266.05 2273.71 2334.82 2337.23 2343.03 2349.75 2351.47 2353.38 2358.53 2359.04 2364.02 2366.37 2371.04 2379.98 2392.04 2398.30 2407.17 2524.00 2571.05 2590.14 2609.42 2614.33 2634.10 2700.50 2814.71 2864.47 2879.57 4600.54 4608.22 4618.09 4637.33 4652.55 4669.30 4679.82 4686.31 4693.64 4705.09 4707.57 4732.69 4740.99 4759.84 4764.33 4821.29 4832.81 4839.52 4849.47 4856.16 4866.32 4877.17 4877.27 4881.42 4887.34 4887.87
0.534843
0.563983
0.564927
0.472268
-1559.071824
-1559.042684
-1559.041740
-1559.134399
3.107798D-04
MUNgauss
RevisionA2.0
retrievium
19-Jul-2020
DUDE CCCN1c2ccccc2[C@@]3(C1=O)c4c(=O)c5cc(c(cc5oc4C(=O)N3Cc6ccccc6)C)C C39890752
RHF
6-31G(d)
(6D,10F)
C1
478.189258
|X|Y|Z|
102.405862 71.749631 40.802870
66.928599
28
|36.858105|
|12.468279|36.858105|
|7.529106|12.462828|36.858105|
|4.973001|7.667302|13.120917|53.358707|
|4.061290|5.750359|7.494049|18.495979|36.858105|
|3.942571|5.197399|6.117302|10.356033|13.817696|36.858105|
|3.100562|3.830982|4.238725|6.973929|8.034565|13.682337|36.858105|
|2.679026|3.292897|3.637942|6.256455|6.910648|7.864614|13.773232|36.858105|
|2.718875|3.425072|3.877814|7.227481|7.933280|6.789692|7.930705|13.685766|36.858105|
|3.231089|4.297281|5.161034|11.317304|13.710685|7.898518|6.938265|7.998509|13.872597|36.858105|
|3.178158|4.195987|5.064486|10.988787|8.085687|5.183819|4.495562|4.952577|7.258553|12.593232|36.858105|
|4.062413|5.678220|7.723295|19.077497|8.359373|5.267946|4.125807|4.072721|5.095614|8.012919|12.276135|36.858105|
|3.981861|5.197787|6.635570|11.361593|5.551955|4.032750|3.289929|3.248623|3.907154|5.386646|7.806395|15.982248|73.516695|
|2.909647|3.755726|4.065228|7.574792|5.519264|4.070887|3.722673|4.165618|5.752491|7.466036|12.617800|7.601659|11.193029|36.858105|
|3.040350|3.945454|3.889967|6.704658|4.887805|3.857614|3.537020|3.823510|4.815264|5.777579|7.092812|5.881945|9.167774|13.034380|36.858105|
|3.539735|4.794188|4.406076|7.385278|5.401953|4.357267|3.870029|3.976038|4.719344|5.731670|6.145849|5.802918|8.809566|8.085364|15.876665|73.516695|
|2.542217|3.106722|3.024814|4.881874|3.554952|2.987924|2.840469|3.095327|3.738653|4.113418|4.880436|4.191942|7.081460|7.838557|12.869211|14.269137|36.858105|
|2.427032|2.884957|2.699320|4.154461|3.033378|2.665449|2.555784|2.724556|3.121037|3.336702|3.697798|3.380121|5.794895|5.086218|7.602754|11.745919|13.608154|36.858105|
|2.090283|2.405933|2.272334|3.427321|2.501688|2.243036|2.180018|2.326639|2.619230|2.736530|3.009764|2.772162|4.850521|3.923328|5.041737|7.959042|7.846956|13.872569|36.858105|
|1.905604|2.178039|2.113721|3.210612|2.339851|2.085925|2.039700|2.205009|2.511613|2.605205|2.925409|2.646333|4.685733|3.807748|4.452186|6.704054|6.807128|7.943053|13.465242|36.858105|
|1.957538|2.265649|2.255385|3.505290|2.550001|2.225676|2.171790|2.383313|2.794841|2.920756|3.406035|2.978419|5.280156|4.619765|5.044962|7.078780|7.887536|6.906348|7.886606|13.834365|36.858105|
|2.230624|2.658289|2.675879|4.302577|3.126179|2.641598|2.547063|2.820659|3.434504|3.692288|4.518853|3.778956|6.574164|6.962199|7.632147|9.397689|13.756389|7.982689|6.849249|7.939993|13.712417|36.858105|
|2.202331|2.629601|2.757481|4.543966|3.294351|2.725613|2.625988|2.952656|3.718071|4.038037|5.279376|4.155226|7.240918|8.043810|6.606731|8.295736|7.914440|5.209784|4.600119|5.275904|8.144913|13.993705|73.516695|
|2.471194|3.036414|3.299124|5.755745|4.169795|3.275826|3.098640|3.515461|4.695437|5.434678|8.222726|5.613822|9.303414|14.399210|7.857681|9.595796|7.068473|4.654940|3.876455|4.071396|5.391067|8.351587|25.664127|36.858105|
|2.356439|2.844944|3.246312|5.675780|4.103600|3.229673|3.061902|3.482294|4.656283|5.361447|8.101246|5.557424|9.301841|8.224785|5.132134|7.255015|4.552831|3.412014|2.981410|3.149500|3.966318|5.169456|13.743979|12.754240|36.858105|
|2.082264|2.441418|2.758672|4.591086|3.317825|2.733057|2.633646|2.972601|3.771790|4.103124|5.430678|4.247183|7.454765|5.505267|3.974803|5.829322|3.775560|2.967855|2.700199|2.932365|3.692776|4.455028|11.573553|7.896428|15.964123|73.516695|
|2.663076|3.295690|3.978495|7.497690|5.459947|4.026806|3.702520|4.178468|5.841519|7.545940|13.088653|7.639620|11.354906|8.278072|5.091479|7.675295|4.102783|3.169909|2.713175|2.753221|3.290158|4.213449|9.636866|8.438848|14.042036|14.772588|53.358707|
|2.542077|3.042274|3.807933|6.752135|4.872785|3.813949|3.511322|3.837499|4.912319|5.908132|7.399107|6.107598|9.661750|5.118736|3.715906|5.976221|3.127271|2.556803|2.248479|2.283361|2.655005|3.204798|6.970300|5.196384|7.749779|11.782390|17.784735|36.858105|
|2.271430|2.666659|3.251506|5.556812|4.414912|3.743301|3.682531|4.179492|5.160736|5.374375|5.484006|4.467299|6.947160|4.115229|3.176244|5.216286|2.735270|2.293861|2.043918|2.075069|2.378509|2.797446|5.920713|4.160040|5.630570|9.332033|10.345164|12.559742|36.858105|
|2.325198|2.698553|3.334037|5.529871|4.551376|4.117022|4.101025|4.466476|5.011231|5.073546|4.618206|4.072544|6.259462|3.488120|2.841480|4.848419|2.432545|2.092010|1.864655|1.864541|2.088629|2.423293|4.922831|3.360475|4.121958|6.786077|7.323780|7.545115|13.740279|36.858105|
|2.051145|2.330470|2.770986|4.412711|3.685645|3.571141|3.784626|4.171497|4.332892|4.040847|3.593735|3.188054|5.002494|2.908178|2.458907|4.226308|2.157142|1.890673|1.707379|1.710144|1.895615|2.155692|4.307957|2.835287|3.348836|5.690978|5.479629|5.006878|7.899709|13.729176|36.858105|
|1.826284|2.064249|2.386976|3.783845|3.128465|3.010269|3.252802|3.729086|3.939065|3.546135|3.252954|2.810752|4.485452|2.759414|2.341207|3.961130|2.104852|1.847901|1.689066|1.712352|1.906670|2.142828|4.310800|2.777600|3.292173|5.790574|5.081718|4.425019|6.831722|7.939247|13.776061|36.858105|
|1.798806|2.048601|2.354708|3.790297|3.081550|2.853170|3.030850|3.557056|4.010758|3.643336|3.515622|2.929723|4.717015|3.039422|2.517106|4.152244|2.291195|1.981941|1.818351|1.870739|2.119290|2.388202|4.934209|3.180627|3.925529|7.151038|5.831396|5.014041|7.906486|6.894037|7.953835|13.725686|36.858105|
|1.974294|2.283947|2.670132|4.425917|3.532555|3.107141|3.183864|3.730794|4.522810|4.338974|4.447403|3.566847|5.719438|3.715437|2.928762|4.732601|2.626917|2.215686|2.010360|2.076752|2.397677|2.765558|5.919217|3.976373|5.362860|9.782687|8.210406|7.545613|13.678462|7.960661|6.880476|7.927596|13.772753|36.858105|
|1.669863|1.867596|1.815087|2.708179|1.975016|1.792220|1.764726|1.895994|2.116530|2.168147|2.390750|2.198492|3.923252|2.946671|3.291099|5.177412|4.421921|5.029302|7.499060|12.619016|7.632404|5.040433|7.007855|3.166491|2.610907|4.464121|3.134116|1.970381|1.817182|1.645996|1.528804|1.541959|1.679755|1.837724|36.858105|
|1.956250|2.197409|2.039532|2.995200|2.190152|2.015061|1.967240|2.065889|2.256019|2.332537|2.489157|2.354763|4.131262|3.060458|3.804705|6.484141|5.001231|7.606749|12.605458|7.483132|5.007088|4.437933|5.991562|2.978615|2.417635|3.953957|3.068603|1.924404|1.774302|1.646424|1.524916|1.507122|1.602880|1.744603|6.439078|36.858105|
|17.527531|8.758317|6.804961|6.245709|3.936390|4.036662|3.177167|2.681422|2.654148|3.093797|2.951343|3.663071|6.247929|2.654054|2.724017|5.556493|2.295789|2.189881|1.905412|1.750573|1.801034|2.039584|3.610200|2.279043|2.209884|3.499215|3.423176|2.453672|2.238350|2.340394|2.084364|1.840127|1.788223|1.941423|1.546422|1.791165|0.500000|
|17.563291|8.796001|5.482544|5.588591|3.527761|3.478963|2.842075|2.484896|2.505563|2.906934|2.858946|3.502156|6.132355|2.710936|2.918012|6.105102|2.491247|2.439512|2.111466|1.902402|1.924842|2.168664|3.741011|2.318693|2.177271|3.441176|3.280452|2.275013|2.053156|2.087784|1.867350|1.684206|1.664892|1.814680|1.674337|2.008406|0.301916|0.500000|
|17.538530|8.769584|6.827236|6.257273|3.647073|3.433361|2.756329|2.439462|2.516433|2.996111|3.054922|3.975084|7.315723|2.801254|2.876365|5.770858|2.444362|2.321451|2.021667|1.863841|1.923429|2.180118|3.857910|2.424858|2.338191|3.705639|3.571018|2.533624|2.233094|2.267341|1.990748|1.776827|1.759173|1.940562|1.641859|1.887843|0.301473|0.301911|0.500000|
|8.828053|17.563529|8.911733|9.565571|5.222421|4.463124|3.463013|3.116667|3.349149|4.226682|4.402564|6.027464|10.337195|4.167106|4.566509|10.087986|3.559271|3.305692|2.708326|2.423619|2.515200|2.979328|5.151960|3.325378|3.017373|4.567981|4.645735|3.047096|2.617161|2.575233|2.220380|1.997759|2.015918|2.268765|2.051620|2.449778|0.172507|0.211981|0.210160|0.500000|
|8.835273|17.547292|8.853409|9.518694|6.185237|6.088623|4.421984|3.669405|3.692315|4.511378|4.110152|5.084047|7.847876|3.727994|4.027747|9.077557|3.146959|2.960512|2.449904|2.191797|2.261213|2.651148|4.607329|2.979216|2.757302|4.199290|4.334676|2.910609|2.624295|2.681209|2.350077|2.087294|2.058838|2.269293|1.876059|2.251975|0.209897|0.212377|0.172686|0.304334|0.500000|
|6.870388|8.790732|17.562650|12.545103|6.970582|6.608663|4.484759|3.677412|3.738593|4.728919|4.341260|5.845483|8.989617|3.475467|3.302829|6.557192|2.642041|2.387326|2.042649|1.911601|2.031437|2.373473|4.366423|2.903475|2.923278|4.503226|4.875944|3.589758|3.204598|3.435409|2.891201|2.443196|2.354518|2.620418|1.662228|1.854499|0.203353|0.140277|0.169596|0.173706|0.209794|0.500000|
|6.851606|8.835069|17.628410|12.685069|5.685696|4.661259|3.497988|3.128323|3.393606|4.420324|4.712069|7.470798|13.539042|3.846181|3.606744|6.965042|2.889794|2.572678|2.196529|2.069080|2.219633|2.613638|4.843184|3.236075|3.248311|4.977399|5.343887|3.852748|3.188642|3.213354|2.654567|2.300825|2.290370|2.619451|1.787824|1.969701|0.167862|0.140337|0.203336|0.213669|0.173651|0.302995|0.500000|
|4.525223|5.755711|6.570189|9.186347|8.868259|17.743517|8.873321|5.615765|4.910683|5.614148|4.231978|4.623259|6.637865|3.460625|3.371164|6.858584|2.681408|2.447986|2.082506|1.929114|2.033739|2.374623|4.310207|2.849370|2.810110|4.311924|4.647846|3.316022|3.227590|3.580959|3.168149|2.677398|2.518338|2.709816|1.674492|1.900621|0.135294|0.109037|0.106064|0.128208|0.192739|0.220142|0.135296|0.500000|
|2.902133|3.428886|3.671357|5.616011|5.694847|8.938389|17.714709|8.944497|5.645442|4.985594|3.586970|3.389617|4.998802|3.090456|3.004055|5.850967|2.495202|2.299346|1.992949|1.863316|1.959755|2.252783|4.088661|2.644718|2.616111|4.092928|4.181390|2.974885|3.156303|3.560914|3.440438|2.992713|2.739516|2.797718|1.633541|1.829252|0.084353|0.074930|0.071471|0.085500|0.110368|0.110560|0.085664|0.215351|0.500000|
|2.348920|2.798549|3.023911|4.969526|4.972762|5.617010|8.923498|17.732472|8.894487|5.674054|4.010373|3.340053|4.921212|3.561022|3.327293|6.059570|2.818482|2.527320|2.201967|2.101207|2.255600|2.612370|4.834743|3.136239|3.114995|4.865397|4.872503|3.344303|3.753395|4.010290|4.000910|3.740512|3.530247|3.533535|1.829928|1.975687|0.065599|0.061351|0.059840|0.074199|0.086003|0.085330|0.073908|0.123826|0.215806|0.500000|
|2.397364|2.945516|3.275737|5.863310|5.639088|4.908737|5.637726|8.870950|17.718349|8.936329|6.530568|4.432442|6.346846|5.754301|4.687243|7.681466|3.843464|3.165329|2.699290|2.644925|2.996313|3.676949|7.257143|5.095020|5.099041|7.428056|8.093006|4.863732|5.280670|4.782137|4.269374|4.149180|4.464968|5.051073|2.229043|2.298532|0.064697|0.062072|0.062519|0.081685|0.086678|0.087143|0.082316|0.106807|0.124056|0.213850|0.500000|
|2.629794|3.138882|2.835724|4.288889|3.140080|2.803937|2.668705|2.784616|3.112892|3.341913|3.569241|3.369400|5.708074|4.654013|7.134668|13.191144|8.990812|17.738145|8.941499|5.631651|4.971355|5.692554|7.495955|4.033922|3.084726|4.757365|4.055461|2.444210|2.207538|2.049694|1.856860|1.797398|1.900249|2.106725|4.082092|7.026053|0.065495|0.074546|0.068835|0.100655|0.091162|0.069554|0.073962|0.072235|0.067052|0.071401|0.085408|0.500000|
|1.805518|2.066113|2.085694|3.226556|2.346429|2.058998|2.019502|2.222327|2.596727|2.689299|3.135354|2.743195|4.907918|4.057345|4.125816|5.939635|5.647830|4.971440|5.602524|8.895926|17.739132|8.977550|13.427246|4.965013|3.911135|6.809992|4.305592|2.602666|2.346817|2.044075|1.865216|1.896852|2.131247|2.408374|7.030045|4.067000|0.046473|0.049105|0.049609|0.062983|0.056970|0.052647|0.057509|0.052395|0.050860|0.058892|0.078140|0.107878|0.500000|
|2.855893|3.432778|4.555843|8.085051|5.440643|4.181923|3.657560|3.788068|4.643688|5.924910|7.113861|7.115556|11.195240|4.737075|3.594449|5.998408|2.967616|2.467941|2.157789|2.156754|2.460351|2.951432|6.167875|4.494414|5.876085|8.934203|12.533813|17.601651|8.884563|7.306523|4.774016|3.980911|4.187898|5.592087|1.865954|1.867655|0.076888|0.069559|0.079600|0.093727|0.089365|0.119949|0.130744|0.102757|0.086034|0.090083|0.120072|0.066630|0.066289|0.500000|
|2.336131|2.727229|3.325878|5.556387|3.879162|3.153377|2.928356|3.166378|3.900473|4.505685|5.689399|5.051094|8.801501|4.476498|3.349786|5.336607|2.937993|2.421477|2.168660|2.238699|2.620663|3.100467|6.847925|4.868810|7.542006|13.426033|12.672667|17.623164|8.898876|5.855115|4.295738|3.991692|4.656139|6.866136|1.953498|1.859057|0.062417|0.058537|0.065667|0.076813|0.071757|0.086899|0.096264|0.078345|0.070706|0.078818|0.110116|0.063673|0.072708|0.303879|0.500000|
|2.598619|3.022682|3.886255|6.387722|5.168007|4.691280|4.408042|4.466339|4.853208|5.267939|4.707794|4.476085|6.800660|3.459514|2.861542|4.990849|2.410030|2.085716|1.846132|1.825718|2.026831|2.357583|4.713679|3.225805|3.832899|6.174866|6.955894|6.996760|8.917694|17.701977|8.929612|5.652197|4.961749|5.650851|1.608549|1.638319|0.073383|0.063775|0.070343|0.078513|0.082710|0.114467|0.103643|0.115106|0.105847|0.107830|0.121149|0.057377|0.054638|0.224362|0.150357|0.500000|
|2.035327|2.280539|2.697110|4.169932|3.485419|3.538163|3.781890|3.976988|3.883746|3.635149|3.176324|2.920252|4.606012|2.605748|2.261208|3.954890|1.986836|1.766374|1.598423|1.589243|1.740539|1.963982|3.854819|2.504532|2.867824|4.857003|4.634115|4.087738|5.633263|8.916781|17.713401|8.916163|5.648521|4.955595|1.428147|1.442381|0.058230|0.051473|0.054666|0.059596|0.064220|0.079966|0.071361|0.089354|0.098839|0.107303|0.103298|0.048624|0.047402|0.113644|0.099283|0.215930|0.500000|
|1.685015|1.881630|2.140754|3.324367|2.739289|2.702955|2.961703|3.351299|3.404291|3.038613|2.777940|2.443129|3.937212|2.420653|2.103372|3.585949|1.915073|1.705119|1.571690|1.592234|1.755679|1.946492|3.858062|2.434219|2.804685|4.968141|4.216898|3.540527|4.930163|5.643216|8.915400|17.712563|8.898814|5.640628|1.447263|1.415649|0.047378|0.043460|0.045479|0.050516|0.053111|0.061191|0.057264|0.067817|0.077797|0.096342|0.099388|0.046217|0.048612|0.090596|0.090823|0.124237|0.214674|0.500000|
|1.646772|1.860229|2.099265|3.331175|2.682752|2.506412|2.676193|3.133992|3.485078|3.147143|3.078540|2.584367|4.222969|2.776166|2.341158|3.845233|2.180972|1.903026|1.768864|1.836962|2.078801|2.302486|4.736306|2.959401|3.568238|6.699908|5.018314|4.091865|5.633982|4.962471|5.651750|8.904803|17.711394|8.935525|1.666611|1.564520|0.045373|0.042694|0.044794|0.051183|0.052028|0.058045|0.056884|0.062082|0.068180|0.088359|0.109692|0.050421|0.058694|0.096289|0.109815|0.107665|0.124121|0.214567|0.500000|
|1.904892|2.201369|2.533775|4.181330|3.256189|2.827920|2.868062|3.349315|4.121934|4.029135|4.397365|3.481766|5.719208|3.883290|3.023574|4.768407|2.778551|2.318365|2.121292|2.230589|2.624352|3.019369|6.684060|4.423450|6.305438|12.764800|8.490829|7.018012|8.909940|5.657339|4.956119|5.641591|8.924017|17.719428|1.973207|1.822184|0.051524|0.048951|0.052278|0.061701|0.060465|0.067908|0.069711|0.068998|0.070257|0.088430|0.131275|0.060313|0.074384|0.141087|0.197634|0.124209|0.107573|0.124083|0.215608|0.500000|
|1.594674|1.777051|1.721072|2.561452|1.891736|1.738474|1.730050|1.862480|2.054300|2.072062|2.235339|2.048152|3.612114|2.712840|3.039092|4.878055|3.958885|4.599369|6.679462|8.842853|5.920891|4.312493|6.151422|2.866029|2.396464|4.094891|2.918658|1.849923|1.730635|1.580368|1.480891|1.498602|1.624677|1.757600|17.548465|6.530537|0.041258|0.044574|0.043298|0.053761|0.050048|0.044104|0.046764|0.045160|0.044773|0.050406|0.060214|0.107754|0.152627|0.048720|0.050636|0.042841|0.038571|0.039297|0.044953|0.052095|0.500000|
|1.585761|1.768495|1.742092|2.606217|1.899655|1.720559|1.698217|1.833436|2.054883|2.098435|2.329753|2.129558|3.818209|2.839230|3.047267|4.747680|3.971002|4.187747|5.540561|8.856592|7.365634|4.793740|7.085022|3.145488|2.648052|4.630593|3.126921|1.978456|1.828401|1.644333|1.530268|1.554718|1.707390|1.869003|17.598471|4.727054|0.040972|0.043882|0.043526|0.053621|0.049100|0.044486|0.047942|0.044590|0.043659|0.049304|0.060633|0.095969|0.225635|0.051638|0.055061|0.044367|0.039562|0.040547|0.047368|0.056298|0.301678|0.500000|
|1.657282|1.834355|1.767715|2.600557|1.874938|1.706900|1.667127|1.768417|1.957865|2.025839|2.234006|2.102189|3.795593|2.710007|3.040737|4.889553|3.959731|4.600658|6.679173|8.844293|5.923922|4.314081|6.155066|2.865792|2.398451|4.103802|2.917095|1.853748|1.701913|1.551868|1.440051|1.444068|1.562320|1.707021|17.548892|6.528046|0.042492|0.046431|0.045478|0.056209|0.050905|0.044921|0.048632|0.044688|0.043042|0.047258|0.056568|0.107796|0.152772|0.049248|0.051215|0.042405|0.037543|0.037705|0.042921|0.050622|0.302650|0.301712|0.500000|
|1.791420|2.000286|1.873968|2.756295|2.043802|1.902106|1.884490|1.993598|2.158172|2.188280|2.300300|2.150066|3.743250|2.783754|3.353564|5.706402|4.279720|5.902933|8.811895|6.640794|4.572937|3.966194|5.521189|2.742990|2.264963|3.744252|2.871896|1.816640|1.698390|1.580011|1.477351|1.470952|1.564643|1.687055|6.500372|17.541123|0.046043|0.050967|0.047935|0.060980|0.057286|0.047844|0.050153|0.049775|0.049006|0.053636|0.061656|0.152573|0.107190|0.048728|0.048782|0.043433|0.038862|0.038589|0.042710|0.048956|0.212423|0.133098|0.173772|0.500000|
|1.881347|2.082780|1.934349|2.804735|2.022319|1.860664|1.803682|1.879165|2.046799|2.133663|2.298446|2.212468|3.948038|2.780171|3.355056|5.723586|4.279941|5.904663|8.813156|6.642779|4.574226|3.966878|5.523068|2.742338|2.266316|3.750603|2.869966|1.820009|1.670993|1.551321|1.436611|1.419106|1.508532|1.641964|6.503976|17.541819|0.047771|0.053791|0.050939|0.064614|0.058572|0.048884|0.052471|0.049137|0.046754|0.049881|0.057748|0.152662|0.107240|0.049249|0.049293|0.042973|0.037807|0.037074|0.040951|0.047721|0.173968|0.133142|0.212464|0.302527|0.500000|
|2.086865|2.342739|2.130790|3.099408|2.269640|2.106950|2.048691|2.125015|2.292487|2.378344|2.496896|2.395432|4.172261|3.026440|3.853220|6.902942|4.769787|7.342295|8.871095|5.540165|4.175240|3.986984|5.528640|2.851209|2.330580|3.774149|3.021385|1.902516|1.756944|1.646693|1.524926|1.496001|1.576681|1.711261|4.728403|17.593004|0.052894|0.060195|0.055428|0.072754|0.067386|0.053781|0.056673|0.055543|0.053107|0.056251|0.063933|0.225431|0.095723|0.051779|0.050643|0.045835|0.040278|0.039063|0.042522|0.049169|0.133522|0.103925|0.133504|0.302104|0.302128|0.500000|
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