Version2.0
2020-07-18T13:50:49Z
10.1021/jm300687e
Gaussian16
RevisionB.01
CFLINN
20-May-2020
#N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2)
DUDE CC(C)CN(c1c(n(c(=O)[nH]c1=O)Cc2ccccc2)N)C(=O)CSc3nnc(n3N)c4ccco4 C32666518
RHF
6-31G(d)
(6D,7F)
CC(C)CN(c1c(n(c(=O)[nH]c1=O)Cc2ccccc2)N)C(=O)CSc3nnc(n3N)c4ccco4
C01[X(C23H26N8O4S1)]
180
C1
596
CC(CN(c1c(=O)[nH]c(=O)n(c1N)Cc1ccccc1)C(=O)CSc1nnc(n1N)c1ccco1)C
CC(CN(c1c(=O)[nH]c(=O)n(c1N)Cc1ccccc1)C(=O)CSc1nnc(n1N)c1ccco1)C
CC(C)CN(C(=O)CSc1nnc(n1N)c2occc2)C3=C(N)N(Cc4ccccc4)C(=O)NC3=O
InChIKey=AVQDJVPPENWAHE-UHFFFAOYSA-N
InChI=1S/C23H26N8O4S/c1-14(2)11-29(17(32)13-36-23-28-27-20(31(23)25)16-9-6-10-35-16)18-19(24)30(22(34)26-21(18)33)12-15-7-4-3-5-8-15/h3-10,14H,11-13,24-25H2,1-2H3,(H,26,33,34)
InChI=1/C23H26N8O4S/c1-14(2)11-29(17(32)13-36-23-28-27-20(31(23)25)16-9-6-10-35-16)18-19(24)30(22(34)26-21(18)33)12-15-7-4-3-5-8-15/h3-10,14H,11-13,24-25H2,1-2H3,(H,26,33,34)/f/h26H
CC(C)CN(c1c(n(c(=O)[nH]c1=O)Cc2ccccc2)N)C(=O)CSc3nnc(n3N)c4ccco4
C01[X(C23H26N8O4S1)]
180
C01
596
CC(CN(c1c(=O)[nH]c(=O)n(c1N)Cc1ccccc1)C(=O)CSc1nnc(n1N)c1ccco1)C
CC(CN([C]1[C](N)N(C(=O)NC1=O)C[C]1[CH][CH][CH][CH][CH]1)C(=O)CS[C]1[N][N][C](N1N)C1=[CH][CH]=CO1)C
CC(C)CN([C]1[C](N)N(C[C]2[CH][CH][CH][CH][CH]2)C(=O)NC1=O)C(=O)CS[C]3[N][N][C](N3N)c4occc4
InChIKey=AVQDJVPPENWAHE-UHFFFAOYSA-N
InChI=1S/C23H26N8O4S/c1-14(2)11-29(17(32)13-36-23-28-27-20(31(23)25)16-9-6-10-35-16)18-19(24)30(22(34)26-21(18)33)12-15-7-4-3-5-8-15/h3-10,14H,11-13,24-25H2,1-2H3,(H,26,33,34)
InChI=1/C23H26N8O4S/c1-14(2)11-29(17(32)13-36-23-28-27-20(31(23)25)16-9-6-10-35-16)18-19(24)30(22(34)26-21(18)33)12-15-7-4-3-5-8-15/h3-10,14H,11-13,24-25H2,1-2H3,(H,26,33,34)/f/h26H
3940.5266106164
-2018.6369979
1-A
28236.7840
134
462
596
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11.49345
-0.4871 4.2383 3.5950
5.5789
|XX|YY|ZZ|XY|XZ|YZ|
-207.9009 -204.5440 -217.0859 7.9726 -20.4473 -1.9298
|XX|YY|ZZ|XY|XZ|YZ|
1.9427 5.2996 -7.2423 7.9726 -20.4473 -1.9298
|XXX|YYY|ZZZ|XYY|XXY|XXZ|XZZ|YZZ|YYZ|XYZ|
404.5873 82.5446 -3.2717 -21.4077 150.4232 36.2032 -20.9802 30.9392 15.3900 15.6107
|XXXX|YYYY|ZZZZ|XXXY|XXXZ|YYYX|YYYZ|ZZZX|ZZZY|XXYY|XXZZ|YYZZ|XXYZ|YYXZ|ZZXY|
-28062.9348 -5506.0105 -1922.4222 787.3302 -608.6874 18.7803 7.3281 27.8234 18.6268 -5594.4324 -5449.1073 -1285.9365 188.7291 14.3941 -36.9052
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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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10.6906 16.3564 18.6766 26.3429 31.1888 40.2075 43.3588 47.4071 50.4327 59.5058 66.4283 70.6536 94.0461 100.3766 106.7760 112.6756 137.8189 143.0307 181.9974 185.0422 203.6044 208.6301 221.7267 237.5092 244.7655 259.8910 266.3792 270.1830 281.8445 306.3483 318.4593 325.6668 344.1808 371.1109 387.1280 394.2194 400.8742 430.0485 437.0334 438.9514 455.6743 458.2420 469.0916 475.7137 498.2878 509.9954 555.1508 562.2176 584.8436 628.0733 648.5640 653.4280 656.6016 678.3875 683.1804 694.7624 720.3188 730.3896 746.9981 766.3156 775.3502 777.2706 796.6996 797.4328 811.1647 834.5980 836.3686 854.7710 863.9174 871.6569 880.8244 892.4140 893.6698 914.2308 961.9718 962.3931 963.9561 974.0576 1000.7564 1008.3605 1013.3117 1015.0924 1015.9718 1029.4843 1033.1762 1040.6901 1049.7802 1064.0557 1089.4578 1102.5416 1106.5424 1106.9848 1131.1636 1132.7563 1177.2840 1182.7907 1197.6560 1205.8068 1223.0726 1239.2293 1243.4020 1250.5940 1260.7380 1281.0417 1300.7317 1303.5645 1306.1000 1306.1629 1315.5955 1327.8989 1341.6265 1355.8511 1377.5366 1379.4408 1399.3687 1408.0377 1448.3752 1455.9891 1464.9200 1468.2938 1487.1708 1502.9044 1510.9528 1522.4816 1542.9288 1549.3554 1559.0494 1561.3626 1564.7253 1577.1878 1581.1991 1601.1877 1602.5938 1622.6536 1634.3429 1636.5022 1640.6359 1649.7431 1651.5709 1658.2361 1663.0811 1672.1691 1681.6498 1692.2006 1744.9760 1785.4954 1798.1247 1812.0763 1829.3059 1858.3747 1866.0990 1933.4917 1952.7049 1969.2975 3186.1930 3196.5160 3203.6048 3254.1731 3261.8258 3271.0527 3275.9618 3284.5458 3284.5983 3298.5013 3323.7986 3345.6232 3352.1241 3356.0233 3363.8555 3375.4685 3387.6672 3396.9106 3443.2284 3462.6642 3484.0577 3740.2418 3808.0701 3843.1541 3856.0680 3910.8249
7.3800 5.9964 5.7747 4.9299 5.2218 4.1739 5.0029 5.0099 5.1683 3.1795 6.4813 7.0707 8.1058 6.2016 8.1589 6.2478 2.8722 4.8097 7.7622 6.2224 4.6485 3.6277 5.0337 2.5941 1.2044 2.4939 5.4975 2.1651 3.8671 4.6936 2.1983 1.5719 3.0878 3.2424 1.5081 3.2738 7.3885 3.1153 3.8596 6.6698 2.9008 2.2116 4.1215 3.8100 3.5059 3.2907 13.3743 5.9816 5.8899 2.8914 5.5181 4.7924 2.9484 4.8112 1.8129 6.0492 1.9831 4.4584 2.7464 3.6613 11.4742 3.0678 2.7635 7.5540 7.9443 2.4885 2.9594 5.2636 1.2523 4.4295 2.9063 4.1822 4.1367 4.7499 1.3761 1.2848 1.8703 6.0632 5.5095 1.3845 1.4090 1.5672 1.5182 2.0437 1.9018 1.8885 1.4845 1.8008 5.9196 2.9779 1.7223 1.3678 2.2731 1.3447 7.0538 1.8734 3.2125 2.4854 3.2369 2.0877 2.0137 4.4394 1.8878 2.7922 2.2618 1.5786 1.8351 1.3287 1.2298 2.9208 1.6532 2.0280 2.9719 1.9112 3.5332 7.6690 1.4485 1.3159 1.3722 1.4532 1.3774 5.2270 1.4034 1.7636 1.6920 2.6395 1.6906 1.4053 1.8791 2.1227 1.3488 6.2124 1.1885 2.0645 1.0763 1.7990 1.1012 1.4457 1.1883 1.0671 1.0817 2.1469 6.9059 7.2857 7.5113 5.1105 3.5604 5.1787 4.2441 1.4129 1.2648 11.2626 7.8085 10.9850 1.0850 1.0387 1.0408 1.1017 1.1015 1.0982 1.0680 1.0677 1.0635 1.0980 1.1057 1.0893 1.1015 1.1006 1.0888 1.0927 1.0961 1.0972 1.0930 1.1000 1.1063 1.0469 1.0515 1.1004 1.0790 1.0967
0.0005 0.0009 0.0012 0.0020 0.0030 0.0040 0.0055 0.0066 0.0077 0.0066 0.0169 0.0208 0.0422 0.0368 0.0548 0.0467 0.0321 0.0580 0.1515 0.1255 0.1135 0.0930 0.1458 0.0862 0.0425 0.0992 0.2298 0.0931 0.1810 0.2595 0.1314 0.0982 0.2155 0.2631 0.1332 0.2998 0.6996 0.3395 0.4343 0.7572 0.3549 0.2736 0.5343 0.5080 0.5129 0.5043 2.4285 1.1140 1.1870 0.6720 1.3676 1.2056 0.7489 1.3045 0.4985 1.7204 0.6062 1.4013 0.9029 1.2668 4.0641 1.0920 1.0335 2.8302 3.0798 1.0213 1.2197 2.2659 0.5507 1.9829 1.3285 1.9624 1.9465 2.3391 0.7503 0.7011 1.0239 3.3894 3.2510 0.8294 0.8524 0.9514 0.9233 1.2761 1.1961 1.2051 0.9639 1.2013 4.1397 2.1328 1.2425 0.9876 1.7137 1.0166 5.7602 1.5442 2.7149 2.1291 2.8529 1.8890 1.8343 4.0908 1.7679 2.6998 2.2546 1.5805 1.8444 1.3356 1.2541 3.0344 1.7532 2.1965 3.3226 2.1427 4.0765 8.9581 1.7903 1.6436 1.7350 1.8459 1.7949 6.9561 1.8877 2.4085 2.3732 3.7331 2.4210 2.0184 2.7106 3.1111 1.9869 9.3841 1.7984 3.2027 1.6938 2.8387 1.7464 2.3183 1.9097 1.7289 1.7627 3.5369 11.5064 12.2921 13.4755 9.5990 6.7824 10.0189 8.3677 2.8749 2.5951 24.8070 17.5424 25.1000 6.4899 6.2530 6.2936 6.8739 6.9046 6.9231 6.7533 6.7864 6.7599 7.0385 7.1973 7.1837 7.2923 7.3036 7.2591 7.3353 7.4115 7.4593 7.6347 7.7707 7.9124 8.6290 8.9842 9.5758 9.4526 9.8827
0.5275 0.0947 1.3248 1.6900 0.8191 0.2162 0.5467 3.6513 0.7724 1.1620 1.3723 1.5720 2.0199 2.7706 0.7819 1.9615 4.8659 2.8932 9.5360 6.9246 3.1837 0.6102 1.8510 4.5467 0.9715 3.2311 1.6459 1.7934 0.5326 25.4568 16.3510 25.0227 1.8037 10.6271 48.6173 7.0489 3.7207 13.9351 1.5468 3.7107 0.7323 1.5325 24.9370 15.4444 8.1850 9.7379 29.2439 45.8794 33.2061 5.0676 33.5909 72.0403 14.6596 3.3932 42.5359 3.1438 104.9750 8.2761 59.5806 3.0159 2.5918 6.2307 33.0757 4.8585 9.5986 21.2266 83.8246 16.1801 58.0672 133.1116 9.6257 45.5773 37.1765 4.6702 7.9585 0.7438 2.5306 8.1064 30.8840 3.5991 18.3258 168.3306 8.1221 5.0460 8.5041 3.7508 0.3103 10.9310 0.9402 60.9619 52.7901 0.3361 1.8901 0.2602 6.4936 4.3266 4.7106 13.7287 15.1491 23.2520 2.1885 13.3832 93.2722 38.5748 58.8435 12.2388 2.1140 1.0085 2.8912 5.6306 6.8208 179.3219 24.8300 10.2933 153.9574 11.7037 24.4182 3.8053 14.1222 13.9819 15.7281 4.6132 8.4921 112.1178 146.8380 1.1628 34.1502 11.6250 64.4639 100.1651 23.4727 84.1852 63.3464 18.4425 7.7206 135.2345 20.3648 118.0596 41.9914 4.2041 32.3068 12.5530 95.3130 51.4477 65.9868 15.8460 504.6810 0.3955 1.7349 263.7103 54.3517 285.5791 970.6080 559.7624 32.2352 22.7703 41.3414 7.7832 66.0378 34.6256 36.4627 13.2400 15.6090 32.9292 33.6915 9.5883 0.5025 3.7137 1.5168 21.6079 29.5925 9.0316 6.6127 0.2916 3.0326 7.6264 86.3357 16.4017 118.8273 103.4292
2.6652 2.6010 2.9914 1.9839 1.4672 4.5620 0.9375 4.0930 1.9105 1.1015 2.8909 1.7452 0.5096 0.4174 0.6397 1.0985 0.6731 1.4530 0.5015 1.5263 0.6499 1.8847 3.3991 1.5409 0.3046 0.2945 1.4773 0.6641 1.3728 1.1109 2.7927 1.1060 0.6822 0.3644 1.3445 0.3327 0.9908 1.0678 2.4492 1.5984 0.2256 1.2084 2.0695 1.1183 0.6988 1.1263 1.5856 1.4541 3.9728 0.3123 0.5068 2.9431 1.6653 5.4572 5.5209 15.3405 3.4603 2.4520 1.5546 0.4048 0.9158 2.1559 2.8293 5.6647 4.7057 3.7978 3.8873 2.6654 1.9727 10.0941 19.6035 8.7773 10.3451 14.7358 4.4758 1.9351 3.2390 7.7446 2.2626 2.4532 5.9305 1.9192 0.9914 4.4526 1.4180 4.5086 5.6860 0.9767 26.4331 17.0827 14.6489 0.1953 8.6402 0.3877 33.0249 0.4025 2.7518 10.7628 3.1291 2.4630 7.4786 15.6654 1.0236 2.7014 7.5831 4.5066 5.9236 7.6240 11.7882 5.7014 0.9604 4.9194 6.6215 6.1712 1.2448 7.2132 5.2824 5.3879 4.5508 2.2995 1.7380 3.3470 6.1455 3.9707 1.8803 25.6727 2.5222 3.3123 7.9084 5.0273 1.0363 17.9647 8.0650 2.0267 6.3907 37.2395 8.2792 24.4358 21.5967 4.9710 3.7222 0.8465 330.6062 15.4066 250.2646 9.9609 37.2924 27.3899 569.6590 10.5273 98.6981 7.5541 13.9989 9.4279 86.2242 19.6274 165.9386 18.5464 77.7310 80.6244 30.5597 47.5711 128.6389 57.3342 38.1082 44.7619 31.9530 50.8539 76.6196 90.0031 103.3208 180.2215 121.1453 45.6118 145.4187 73.8829 161.0307 40.9862 82.2223 51.5214
0.7471 0.7440 0.7458 0.7416 0.7459 0.7351 0.7049 0.6847 0.5706 0.7275 0.7499 0.7230 0.7346 0.4981 0.6299 0.5263 0.5282 0.5782 0.3666 0.2866 0.7341 0.7500 0.7282 0.6639 0.3959 0.7399 0.3842 0.2642 0.2657 0.3102 0.5695 0.5185 0.7101 0.5606 0.7046 0.4747 0.4110 0.7455 0.6170 0.6684 0.6874 0.2189 0.4461 0.2560 0.7217 0.5259 0.6984 0.6696 0.2303 0.6055 0.6512 0.7222 0.6974 0.7104 0.6471 0.1780 0.4529 0.6762 0.6092 0.6791 0.6991 0.3215 0.4369 0.2648 0.7366 0.0555 0.7079 0.7491 0.6423 0.2089 0.0675 0.1781 0.5504 0.1384 0.6287 0.7060 0.1971 0.7433 0.0946 0.6056 0.7328 0.7497 0.5925 0.6598 0.7481 0.7423 0.7405 0.5869 0.0965 0.3280 0.4626 0.0894 0.1251 0.1854 0.4260 0.1592 0.1027 0.5434 0.7156 0.7109 0.6706 0.4233 0.2426 0.4056 0.2688 0.4695 0.1799 0.6617 0.7463 0.1884 0.6683 0.7241 0.2087 0.2606 0.7484 0.6538 0.6227 0.7490 0.4705 0.4346 0.6501 0.3212 0.5991 0.4874 0.7470 0.6544 0.5894 0.7223 0.7371 0.5226 0.7048 0.4690 0.6616 0.5376 0.7482 0.7147 0.7410 0.7401 0.7140 0.6628 0.6670 0.6836 0.2743 0.6964 0.2888 0.6564 0.1943 0.5896 0.3130 0.3638 0.4254 0.5907 0.3745 0.1109 0.4518 0.0364 0.0259 0.6995 0.5469 0.5411 0.7482 0.0586 0.0632 0.6041 0.7330 0.4011 0.4625 0.4239 0.7055 0.7027 0.1678 0.1060 0.5834 0.2515 0.1630 0.0772 0.1758 0.7500 0.2530 0.7220
0.8552 0.8532 0.8544 0.8516 0.8545 0.8473 0.8269 0.8128 0.7266 0.8423 0.8571 0.8392 0.8470 0.6650 0.7729 0.6896 0.6912 0.7327 0.5365 0.4455 0.8467 0.8571 0.8427 0.7980 0.5673 0.8505 0.5552 0.4179 0.4198 0.4735 0.7257 0.6830 0.8305 0.7184 0.8267 0.6437 0.5826 0.8542 0.7631 0.8012 0.8148 0.3592 0.6169 0.4077 0.8384 0.6893 0.8224 0.8021 0.3744 0.7543 0.7888 0.8387 0.8218 0.8307 0.7857 0.3021 0.6234 0.8069 0.7572 0.8089 0.8229 0.4865 0.6081 0.4187 0.8483 0.1052 0.8290 0.8565 0.7822 0.3455 0.1265 0.3023 0.7100 0.2432 0.7720 0.8277 0.3293 0.8528 0.1728 0.7543 0.8458 0.8569 0.7441 0.7950 0.8559 0.8521 0.8509 0.7397 0.1760 0.4940 0.6326 0.1641 0.2223 0.3127 0.5974 0.2747 0.1863 0.7042 0.8343 0.8310 0.8029 0.5948 0.3904 0.5771 0.4237 0.6390 0.3049 0.7964 0.8548 0.3171 0.8012 0.8400 0.3453 0.4135 0.8561 0.7907 0.7675 0.8565 0.6399 0.6059 0.7880 0.4862 0.7493 0.6554 0.8552 0.7911 0.7417 0.8388 0.8487 0.6864 0.8269 0.6386 0.7963 0.6993 0.8559 0.8336 0.8512 0.8506 0.8332 0.7972 0.8002 0.8120 0.4305 0.8211 0.4482 0.7926 0.3253 0.7418 0.4768 0.5335 0.5968 0.7427 0.5449 0.1997 0.6224 0.0703 0.0504 0.8232 0.7071 0.7022 0.8560 0.1107 0.1190 0.7532 0.8459 0.5726 0.6325 0.5954 0.8273 0.8254 0.2874 0.1916 0.7369 0.4019 0.2803 0.1433 0.2991 0.8571 0.4038 0.8386
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 6 7 6 6 7 6 8 7 1 6 8 6 6 6 6 6 6 6 7 6 8 6 16 6 7 7 6 7 7 6 6 6 6 8 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 12.00000 12.00000 14.00307 12.00000 15.99491 14.00307 1.00783 12.00000 15.99491 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 14.00307 12.00000 15.99491 12.00000 31.97207 12.00000 14.00307 14.00307 12.00000 14.00307 14.00307 12.00000 12.00000 12.00000 12.00000 15.99491 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
9976.1574 44696.7843 49875.2038
0.99999 -0.00373 -0.00395 0.00363 0.99962 -0.02730 0.00405 0.02729 0.99962
1
0.00868 0.00194 0.00174
0.18091 0.04038 0.03619
15.38 23.53 26.87 37.90 44.87 57.85 62.38 68.21 72.56 85.62 95.58 101.65 135.31 144.42 153.63 162.12 198.29 205.79 261.85 266.23 292.94 300.17 319.02 341.72 352.16 373.93 383.26 388.73 405.51 440.77 458.19 468.56 495.20 533.95 556.99 567.19 576.77 618.74 628.79 631.55 655.61 659.31 674.92 684.45 716.93 733.77 798.74 808.91 841.46 903.66 933.14 940.14 944.70 976.05 982.94 999.61 1036.38 1050.87 1074.76 1102.56 1115.56 1118.32 1146.27 1147.33 1167.09 1200.80 1203.35 1229.82 1242.98 1254.12 1267.31 1283.98 1285.79 1315.37 1384.06 1384.67 1386.92 1401.45 1439.87 1450.81 1457.93 1460.49 1461.76 1481.20 1486.51 1497.32 1510.40 1530.94 1567.49 1586.31 1592.07 1592.70 1627.49 1629.78 1693.85 1701.77 1723.16 1734.89 1759.73 1782.97 1788.98 1799.33 1813.92 1843.13 1871.46 1875.54 1879.19 1879.28 1892.85 1910.55 1930.30 1950.77 1981.97 1984.71 2013.38 2025.85 2083.89 2094.84 2107.69 2112.55 2139.71 2162.34 2173.92 2190.51 2219.93 2229.18 2243.12 2246.45 2251.29 2269.22 2274.99 2303.75 2305.78 2334.64 2351.45 2354.56 2360.51 2373.61 2376.24 2385.83 2392.80 2405.88 2419.52 2434.70 2510.63 2568.93 2587.10 2607.17 2631.96 2673.79 2684.90 2781.86 2809.51 2833.38 4584.22 4599.07 4609.27 4682.03 4693.04 4706.32 4713.38 4725.73 4725.80 4745.81 4782.20 4813.61 4822.96 4828.57 4839.84 4856.55 4874.10 4887.40 4954.04 4982.00 5012.78 5381.37 5478.96 5529.44 5548.02 5626.80
0.530299
0.562212
0.563156
0.460839
-2018.106699
-2018.074786
-2018.073842
-2018.176159
3.431729D-04
MUNgauss
RevisionA2.0
retrievium
18-Jul-2020
DUDE CC(C)CN(c1c(n(c(=O)[nH]c1=O)Cc2ccccc2)N)C(=O)CSc3nnc(n3N)c4ccco4 C32666518
RHF
6-31G(d)
(6D,10F)
C1
510.179773
|X|Y|Z|
66.022128 38.854799 149.559843
72.663514
27
|36.858105|
|12.442590|36.858105|
|7.564031|12.432110|36.858105|
|7.472626|12.405364|7.617358|36.858105|
|6.012431|7.503537|4.964315|12.938362|53.358707|
|5.314773|5.448653|3.957065|7.694694|18.221181|36.858105|
|4.955865|4.567734|3.392104|5.379063|10.643730|14.049134|36.858105|
|3.917681|3.534984|2.814133|4.034519|6.995302|7.971799|13.777457|53.358707|
|3.390295|3.157700|2.620105|3.721447|6.122351|6.768395|7.894851|18.730547|36.858105|
|2.859696|2.654636|2.272085|3.029568|4.773128|4.748165|5.421732|11.447234|15.907410|73.516695|
|3.520532|3.435569|2.870003|4.334936|7.062497|8.021504|7.086807|11.179842|14.005859|15.117536|53.358707|
|3.064334|3.025603|2.622705|3.759114|5.796399|5.807716|5.169167|8.073794|9.498246|13.919098|25.980569|0.500000|
|4.172818|4.325448|3.485571|6.118755|10.597568|13.201175|7.862639|9.256803|7.733560|9.562828|18.701974|0.259311|36.858105|
|3.794033|4.169013|3.550119|6.128317|9.222851|8.089418|5.374645|6.485408|5.407902|7.556710|11.562320|0.216716|15.880685|73.516695|
|3.436609|3.012637|2.463291|3.220328|5.266637|5.100438|7.649258|17.605181|7.817202|12.462426|7.089057|0.119307|4.463273|6.197679|36.858105|
|2.895717|2.638308|2.187562|2.801899|4.628530|4.181684|5.806883|10.302564|5.563266|9.483544|5.620681|0.098798|3.683503|5.339441|12.558200|36.858105|
|2.527180|2.385879|2.011694|2.596278|4.302484|3.848297|4.909856|8.481223|5.365380|9.618448|5.582762|0.101121|3.583987|5.295467|7.520070|13.681413|36.858105|
|2.208483|2.115582|1.811535|2.270929|3.700252|3.135912|3.785395|5.919407|3.893602|7.017859|4.388097|0.081894|2.931034|4.499937|5.009066|7.914599|13.782786|36.858105|
|2.146013|2.040466|1.753001|2.134844|3.427850|2.815265|3.394124|5.067353|3.240199|5.750421|3.735194|0.069694|2.569243|3.991370|4.426327|6.834676|7.924921|13.719351|36.858105|
|2.354336|2.188390|1.863212|2.241622|3.580600|2.933787|3.645609|5.379337|3.279365|5.718595|3.742929|0.068868|2.602140|4.005921|5.012964|7.893463|6.872976|7.951730|13.784036|36.858105|
|2.756911|2.495108|2.085408|2.556188|4.124182|3.498455|4.628709|7.106777|4.031523|6.897425|4.411820|0.079268|3.031596|4.541965|7.570317|13.724332|7.953493|6.895481|7.942214|13.718554|36.858105|
|5.167839|4.616168|3.372034|4.848257|9.068511|7.979929|13.968441|11.150603|5.268966|7.379408|6.404328|0.104889|5.154912|7.158434|6.935888|5.957519|4.696575|3.810553|3.633681|4.122657|5.340800|53.358707|
|4.462855|5.567712|4.119245|7.643623|18.948296|8.011503|6.048121|5.896266|3.840401|5.532448|5.851210|0.102079|5.845409|9.712623|3.434321|3.232619|3.112252|2.766553|2.572117|2.635177|2.932907|7.785296|36.858105|
|3.716853|4.244207|3.296899|5.296447|11.518037|7.093843|6.174137|6.236014|4.003591|5.806787|5.860262|0.102151|5.421977|8.634304|3.664840|3.619830|3.590446|3.215865|2.948364|2.960802|3.250292|8.077238|15.874846|73.516695|
|3.973975|5.348329|4.343956|6.655859|10.511457|5.080269|4.130101|4.399126|2.967787|4.464453|4.501166|0.082387|4.254808|7.725659|2.709996|2.589857|2.513113|2.307267|2.188227|2.235556|2.423995|5.571980|12.544218|14.324760|36.858105|
|3.002880|3.660336|3.160301|4.099651|6.488209|3.750326|3.348731|3.761122|2.543248|3.942191|3.721716|0.069453|3.271865|5.844281|2.415363|2.418490|2.403025|2.290087|2.200442|2.210023|2.313201|4.691294|7.022707|12.104071|10.491845|388.023441|
|2.721586|3.361538|3.129578|3.568092|5.054032|2.977021|2.669494|3.082636|2.119851|3.345306|3.106114|0.059083|2.686407|4.925178|2.019062|2.000747|1.974541|1.893984|1.840886|1.860275|1.937956|3.735137|4.696577|7.618521|7.107911|77.127117|36.858105|
|2.857984|3.641488|3.564211|3.767244|4.976142|2.895006|2.562648|2.962016|2.048969|3.235206|3.025375|0.057776|2.632565|4.896206|1.938474|1.887964|1.844110|1.753019|1.704652|1.737353|1.827329|3.560691|4.329264|6.675247|6.585936|49.410295|14.859275|53.358707|
|2.429893|2.975377|3.015198|3.007086|3.947159|2.398069|2.166401|2.562848|1.787037|2.863077|2.615513|0.050514|2.222035|4.131556|1.704755|1.670325|1.637525|1.572464|1.538726|1.564422|1.629539|3.015130|3.307054|5.304095|4.477896|35.059284|8.914136|18.976696|53.358707|
|2.186901|2.601708|2.569745|2.656058|3.611997|2.242853|2.057751|2.457812|1.713680|2.762958|2.486527|0.048134|2.084280|3.842288|1.647891|1.638124|1.620423|1.574470|1.545682|1.559746|1.605367|2.877160|3.080963|5.137948|4.014229|35.230507|8.855200|12.086650|20.205047|36.858105|
|2.294558|2.726373|2.590434|2.844204|4.024206|2.483919|2.282273|2.702964|1.871869|3.000395|2.711151|0.052128|2.283135|4.172400|1.802624|1.809505|1.800869|1.755212|1.718642|1.724729|1.769150|3.203624|3.594267|6.133688|4.762562|49.732155|14.018170|11.958606|11.968023|13.951948|53.358707|
|2.061046|2.377619|2.232004|2.497239|3.626968|2.311505|2.163746|2.602080|1.805957|2.920081|2.588855|0.049970|2.140994|3.876384|1.752385|1.789353|1.803980|1.785771|1.753041|1.738430|1.756235|3.041207|3.239673|5.814744|3.969718|42.731067|7.709425|7.391174|7.412983|7.761111|18.769398|53.358707|
|1.886014|2.185863|2.185387|2.212470|3.002407|1.915344|1.781024|2.164032|1.518074|2.475480|2.186982|0.042668|1.801544|3.314241|1.468494|1.466857|1.456163|1.426613|1.407139|1.415764|1.445384|2.488622|2.498442|4.244020|3.073216|26.061604|5.330582|7.286310|10.688211|13.066838|10.310999|8.509477|36.858105|
|1.743304|2.006337|2.046720|2.026718|2.708498|1.746846|1.622532|1.989629|1.407363|2.307850|2.031870|0.039921|1.663884|3.081502|1.353149|1.344675|1.335201|1.306056|1.286059|1.293631|1.322574|2.249287|2.204471|3.728455|2.658258|21.355334|4.087393|5.899661|8.360783|7.495055|6.935892|6.042007|14.186371|36.858105|
|1.564892|1.767606|1.792068|1.776626|2.395710|1.569050|1.475620|1.826618|1.292176|2.133946|1.849872|0.036426|1.496771|2.751354|1.254419|1.254956|1.248981|1.231147|1.218751|1.223552|1.241580|2.053911|1.937848|3.327010|2.270164|18.326387|3.293351|4.569055|5.882107|5.209977|5.537436|5.280214|8.598280|13.268944|36.858105|
|1.580193|1.775850|1.771323|1.782588|2.439694|1.599809|1.516573|1.875003|1.318218|2.176313|1.875293|0.036779|1.513932|2.759060|1.292886|1.304009|1.299407|1.288782|1.282042|1.285702|1.296791|2.128293|1.994822|3.466212|2.325377|19.412364|3.452997|4.579565|5.706216|5.383757|6.062887|6.134617|8.816841|8.609537|14.209359|36.858105|
|1.756682|1.997397|1.969845|2.011164|2.773817|1.794988|1.695099|2.073906|1.449232|2.375915|2.065634|0.040276|1.682503|3.060761|1.421967|1.435624|1.428844|1.414072|1.405192|1.410724|1.426061|2.389286|2.309367|4.007826|2.752165|23.915356|4.484920|5.741325|7.300294|7.882057|8.669121|8.668966|14.156023|8.617355|8.623752|14.209754|73.516695|
|17.545797|8.799404|6.932806|5.459758|6.272916|4.130117|4.026399|4.535406|2.902458|4.477623|4.020173|0.072843|3.375760|5.550148|3.066175|2.647407|2.307895|2.051087|2.026009|2.240577|2.592035|5.968865|3.732510|5.698423|3.478386|19.577977|2.564370|3.691671|3.201274|2.118002|2.988596|2.685951|1.844400|1.710846|1.544003|1.559693|3.068551|0.500000|
|17.593949|8.719901|5.479448|6.751189|8.932236|6.227051|6.365225|6.486884|3.870404|5.692278|5.266814|0.091001|4.515944|6.906218|4.174771|3.441513|2.914633|2.506252|2.437970|2.717083|3.268195|9.696204|4.813346|7.352142|4.002232|21.963381|2.698414|3.746855|3.178597|2.139416|3.108566|2.833731|1.847000|1.694951|1.530932|1.559072|3.089762|0.302330|0.500000|
|17.523801|8.784453|6.862293|6.768100|7.239171|5.110658|4.686854|5.324530|3.518926|5.309237|5.043046|0.090546|4.313112|7.036769|3.406673|2.799330|2.458348|2.131540|2.050148|2.232300|2.620337|6.172828|3.933109|5.936584|3.498100|19.072085|2.451564|3.510428|3.028103|2.008336|2.848575|2.577015|1.750426|1.635010|1.471990|1.477689|2.896003|0.301765|0.301556|0.500000|
|8.915719|17.502441|8.921136|8.885047|9.585545|4.952192|4.352112|4.552020|2.931901|4.419834|4.247940|0.076488|3.853348|6.549108|2.912328|2.630372|2.381702|2.142427|2.091440|2.250314|2.535998|6.402554|5.963473|8.070042|6.078344|29.735237|3.835551|5.635482|4.504859|2.886255|4.157082|3.580578|2.387657|2.156723|1.894570|1.920456|3.887029|0.214039|0.211802|0.173633|0.500000|
|6.791894|8.765442|17.523010|6.928966|6.194446|3.854324|3.277810|3.799378|2.663038|4.126963|4.025158|0.076007|3.561129|6.570063|2.432034|2.130508|1.966147|1.760342|1.691196|1.790114|2.009955|4.286439|3.700553|5.379548|3.771501|19.960336|2.759068|4.215180|3.641777|2.311482|3.165896|2.768350|1.996459|1.892314|1.667279|1.639631|3.208927|0.168367|0.139046|0.201749|0.173551|0.500000|
|5.485961|8.741857|17.549266|6.908976|6.381179|3.651270|3.097184|3.520668|2.437355|3.779611|3.668822|0.069202|3.288654|6.132553|2.262419|2.046990|1.912311|1.739469|1.680824|1.767847|1.952125|4.174090|4.150880|5.861032|4.745748|24.289602|3.535165|5.743939|4.798926|2.907217|3.922521|3.301376|2.435925|2.284724|1.967121|1.927662|3.830048|0.141769|0.122290|0.139568|0.214207|0.301247|0.500000|
|6.969814|8.779452|17.558227|5.511832|5.546354|3.387588|3.043352|3.501420|2.376185|3.717709|3.456500|0.064778|2.981490|5.304997|2.316039|2.073404|1.894559|1.720064|1.683929|1.803364|2.009680|4.245507|3.512690|5.183447|3.700599|20.335686|2.881941|4.456237|3.886331|2.448531|3.320224|2.876421|2.112777|1.987564|1.755054|1.736519|3.412378|0.210425|0.141625|0.172070|0.212280|0.301838|0.301824|0.500000|
|5.497325|8.839228|7.325714|17.633962|12.397619|5.888113|4.312279|4.636525|3.242674|4.812520|5.193534|0.095378|5.249234|10.296593|2.779265|2.486969|2.357791|2.099757|1.974440|2.045804|2.284808|5.371809|7.260892|8.921734|7.712511|31.689251|4.034536|6.003304|4.669304|2.958343|4.274797|3.668017|2.425318|2.224586|1.920001|1.909910|3.847167|0.123347|0.137593|0.142175|0.206594|0.184274|0.219009|0.145622|0.500000|
|7.006455|8.839830|6.727190|17.642305|12.545482|7.678669|5.295784|5.700619|4.039973|5.820057|6.674905|0.118953|7.037316|12.947682|3.289239|2.781076|2.580424|2.230309|2.076226|2.173574|2.496935|6.089852|5.827495|7.960837|5.005752|24.243055|3.019127|4.322550|3.576220|2.346334|3.382863|3.021275|1.995380|1.853241|1.637829|1.635167|3.239742|0.141838|0.174021|0.207668|0.174438|0.199507|0.163445|0.139098|0.307576|0.500000|
|3.078640|2.705426|2.274547|2.894096|4.557044|4.335378|5.767369|12.666627|7.851037|15.104185|6.908284|0.121669|4.105200|5.844902|17.694236|8.907852|6.617011|4.580167|3.996237|4.366620|6.035200|6.895440|2.975160|5.565879|2.412554|15.355878|1.837458|2.416861|2.145439|1.523779|2.250790|2.191750|1.368115|1.269559|1.180326|1.211932|2.354526|0.077083|0.100228|0.087206|0.071764|0.063345|0.058150|0.059581|0.070362|0.083952|0.500000|
|3.841560|3.215124|2.605641|3.296585|5.250064|4.860649|7.186355|12.489901|5.961027|9.432425|6.069198|0.103539|4.074492|5.781425|17.631875|8.873901|5.577444|4.184489|3.982422|4.780488|7.330758|10.258614|3.362084|6.195523|2.694091|16.931335|2.015171|2.656188|2.338269|1.651683|2.444120|2.358489|1.471598|1.356421|1.257332|1.295518|2.532655|0.096370|0.133793|0.104834|0.086432|0.071078|0.065489|0.068907|0.077949|0.092892|0.303151|0.500000|
|2.505150|2.390756|2.026600|2.665063|4.419669|4.065787|4.992374|9.073861|6.497175|12.168089|6.574527|0.120375|3.997761|5.863651|6.970833|8.902202|17.731340|8.936883|5.643405|4.953248|5.652303|5.976855|3.170608|6.475092|2.545345|17.087695|1.975123|2.518299|2.232351|1.618392|2.444289|2.442180|1.452748|1.336710|1.246463|1.290692|2.519926|0.062848|0.079282|0.068639|0.065428|0.055532|0.053681|0.052524|0.067537|0.074677|0.184227|0.140386|0.500000|
|2.020549|1.964142|1.702124|2.126518|3.435997|2.877358|3.331304|5.127062|3.558726|6.511356|4.144032|0.079114|2.766660|4.331214|4.086430|5.638750|8.943565|17.719886|8.905798|5.652455|4.963868|4.454032|2.602598|5.387807|2.202651|15.759976|1.840843|2.310814|2.083621|1.541423|2.340938|2.402536|1.403297|1.287316|1.216606|1.273564|2.477456|0.052159|0.062734|0.054438|0.055169|0.046088|0.045769|0.044796|0.055350|0.058155|0.107461|0.096181|0.216041|0.500000|
|1.937789|1.860824|1.618591|1.937916|3.070619|2.468172|2.883776|4.207385|2.763745|4.925120|3.274738|0.061959|2.277131|3.602865|3.541645|4.932253|5.641289|8.900212|17.719589|8.920316|5.644709|4.190540|2.331984|4.729177|2.027735|14.777995|1.757278|2.208170|2.010608|1.494828|2.260350|2.328478|1.371261|1.254205|1.195906|1.262425|2.451531|0.051231|0.060330|0.051415|0.053219|0.043335|0.043393|0.043363|0.050345|0.052221|0.090911|0.090633|0.124170|0.214679|0.500000|
|2.231466|2.072253|1.781442|2.085565|3.272124|2.613966|3.168075|4.532986|2.807426|4.889890|3.284084|0.060933|2.318255|3.621922|4.094174|5.630062|4.952041|5.647200|8.916712|17.717692|8.912887|4.957782|2.417028|4.757634|2.095874|14.878808|1.787454|2.277614|2.066508|1.517568|2.273462|2.295516|1.385451|1.266696|1.203922|1.268552|2.467918|0.059938|0.070892|0.058499|0.059640|0.047367|0.047006|0.048367|0.053154|0.055922|0.101295|0.113863|0.107530|0.124128|0.214679|0.500000|
|2.953002|2.599771|2.168416|2.591186|4.096536|3.417409|4.503882|6.645154|3.742103|6.329562|4.171343|0.074901|2.916152|4.391304|7.033049|8.907307|5.646240|4.961183|5.651611|8.921325|17.685260|7.439406|2.858268|5.471279|2.389501|16.012643|1.912912|2.479610|2.214622|1.593138|2.371462|2.333470|1.434819|1.315209|1.234185|1.286940|2.513054|0.078276|0.098365|0.077528|0.073465|0.057904|0.055801|0.058661|0.063778|0.070244|0.157615|0.226072|0.124090|0.107667|0.124220|0.215754|0.500000|
|5.527703|5.289793|3.714797|5.440924|10.614262|7.598966|9.640097|8.138748|4.358615|6.245122|5.674781|0.095280|4.847137|7.054525|5.099951|4.692183|3.963767|3.391005|3.286456|3.659554|4.424428|26.030588|7.063300|12.522492|4.935470|28.875622|3.156624|4.072094|3.382577|2.359591|3.610562|3.385220|2.011055|1.799566|1.632212|1.696451|3.420036|0.130412|0.206896|0.127190|0.159524|0.093255|0.094725|0.094977|0.123033|0.130152|0.111411|0.151346|0.104073|0.082889|0.079468|0.092462|0.125837|0.500000|
|4.135697|3.749739|2.883536|3.893964|6.948912|5.974757|9.494065|10.317029|4.934342|7.255560|5.728600|0.096301|4.349958|6.200475|7.642450|7.642819|5.619248|4.546429|4.432163|5.232009|7.139208|25.984001|4.792980|9.463085|3.594981|22.920453|2.569373|3.289319|2.825677|2.010219|3.059627|2.957781|1.756201|1.585881|1.460633|1.522693|3.031023|0.102368|0.148615|0.103147|0.107794|0.075204|0.074008|0.075369|0.092072|0.101125|0.148282|0.224570|0.136394|0.104290|0.101185|0.124549|0.196649|0.321254|0.500000|
|4.456752|6.451568|5.227426|7.014144|9.522208|4.615875|3.871109|4.132670|2.756050|4.179400|4.110152|0.075359|3.807793|6.837904|2.600500|2.463231|2.343778|2.155774|2.076591|2.155467|2.346025|5.424171|8.761782|10.793728|17.676840|56.604262|6.928533|9.939202|6.583578|4.127623|6.342786|5.109569|3.142370|2.724392|2.314898|2.361275|4.966014|0.110220|0.120541|0.105327|0.225690|0.118645|0.162953|0.123693|0.224104|0.140546|0.064419|0.073409|0.065214|0.056747|0.053547|0.056767|0.065386|0.135495|0.096422|0.500000|
|3.649668|4.911295|4.294345|6.485385|9.129752|4.705045|3.718555|4.099647|2.869253|4.349243|4.482758|0.083873|4.280912|8.325938|2.512188|2.379055|2.336905|2.143781|2.014388|2.038902|2.205128|4.803060|8.885463|11.265293|17.615590|56.491807|6.602722|9.007536|6.218789|4.004110|6.227707|5.154643|3.083122|2.720205|2.294483|2.308285|4.804025|0.088691|0.099389|0.092675|0.143555|0.107022|0.135211|0.099561|0.239369|0.142595|0.063262|0.068796|0.066768|0.057471|0.052065|0.053048|0.060204|0.112540|0.086755|0.303662|0.500000|
|2.043527|2.353188|2.193338|2.530833|3.729529|2.397012|2.229512|2.691654|1.883044|3.043745|2.715537|0.052592|2.246288|4.089663|1.799066|1.841398|1.877573|1.859194|1.805917|1.772548|1.789496|3.089542|3.375950|6.174824|4.073821|44.721079|7.025821|6.772216|6.467048|6.150629|13.234977|25.913719|5.073590|3.899459|3.429614|3.839183|8.878988|0.053806|0.057606|0.052499|0.071391|0.056033|0.065970|0.057100|0.076077|0.062868|0.045981|0.048968|0.052246|0.051417|0.048923|0.047412|0.048129|0.069716|0.061396|0.102664|0.110090|0.500000|
|2.086530|2.378738|2.202155|2.467326|3.634988|2.328655|2.215733|2.660334|1.825711|2.952864|2.586478|0.049626|2.126355|3.791863|1.807376|1.863950|1.873792|1.868496|1.852310|1.841560|1.847706|3.167150|3.256126|5.957458|3.876136|42.464626|6.752380|6.593335|6.406455|6.193891|13.207144|25.921065|5.196363|3.828372|3.476748|4.121301|10.052051|0.055748|0.059111|0.052872|0.073887|0.055497|0.065624|0.058346|0.072621|0.060745|0.045885|0.049781|0.051286|0.051105|0.050369|0.049866|0.050112|0.072306|0.063450|0.102871|0.099010|0.322580|0.500000|
|1.766405|2.045643|2.121213|2.071886|2.727104|1.755734|1.617711|1.984489|1.411182|2.312774|2.050397|0.040412|1.684524|3.146839|1.343792|1.325507|1.314385|1.278370|1.253564|1.262308|1.297591|2.225514|2.195343|3.670102|2.655877|20.554761|3.904449|5.920095|8.408451|6.510751|6.183416|5.249289|8.845943|17.815618|8.432487|5.855110|10.453833|0.048074|0.047322|0.046277|0.060496|0.054763|0.066468|0.057031|0.063799|0.052870|0.035123|0.037425|0.036699|0.034985|0.033848|0.034246|0.035890|0.049330|0.043341|0.075896|0.076960|0.097496|0.092913|0.500000|
|1.454607|1.630078|1.663110|1.636070|2.197025|1.451129|1.367889|1.704307|1.210504|2.007954|1.731065|0.034217|1.392612|2.562317|1.174236|1.173301|1.168308|1.152333|1.140898|1.144883|1.161005|1.898275|1.758033|3.021268|2.030788|16.069799|2.799154|3.913831|4.872619|4.079106|4.524722|4.361396|5.853174|8.453903|17.805382|8.823252|10.449917|0.039961|0.039468|0.038228|0.048146|0.043302|0.050482|0.045400|0.048939|0.042239|0.030821|0.032696|0.032422|0.031676|0.031143|0.031328|0.032082|0.041647|0.037548|0.057490|0.057265|0.080823|0.081107|0.192494|0.500000|
|1.487135|1.652260|1.638592|1.654797|2.280017|1.509308|1.443155|1.794510|1.260422|2.089711|1.782054|0.034970|1.428027|2.587910|1.245763|1.263576|1.261154|1.258475|1.257592|1.259321|1.262480|2.032211|1.858234|3.261172|2.127349|17.767058|3.031635|3.960815|4.715888|4.294991|5.189453|5.494850|6.053129|5.820183|8.612724|17.837528|16.537296|0.040879|0.040962|0.038674|0.049563|0.042264|0.049041|0.044793|0.048788|0.042340|0.032476|0.034669|0.034695|0.034599|0.034566|0.034645|0.034781|0.044808|0.040645|0.059803|0.058226|0.097014|0.106672|0.123085|0.195130|0.500000|
2016.221067
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