Version2.0
2020-03-02T07:36:08Z
10.1021/jm300687e
Gaussian16
RevisionB.01
PWARBURT
13-Jan-2020
#N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2)
DUDE CN1CCc2c(c(c3c(c(sc3n2)C(=O)c4cccc(c4)Cl)N)c5cc(c(cc5OC)OC)OC)C1 C40570135
RHF
6-31G(d)
(6D,7F)
CN1CCc2c(c(c3c(c(sc3n2)C(=O)c4cccc(c4)Cl)N)c5cc(c(cc5OC)OC)OC)C1
C01[X(C27H26Cl1N3O4S1)]
180
C1
600
COc1cc(OC)c(cc1c1c2CN(C)CCc2nc2c1c(N)c(s2)C(=O)c1cccc(c1)Cl)OC
COc1cc(OC)c(cc1c1c2CN(C)CCc2nc2c1c(N)c(s2)C(=O)c1cccc(c1)Cl)OC
COc1cc(OC)c(cc1OC)c2c3CN(C)CCc3nc4sc(c(N)c24)C(=O)c5cccc(Cl)c5
InChIKey=CAPADVBBASHNLT-UHFFFAOYSA-N
InChI=1S/C27H26ClN3O4S/c1-31-9-8-18-17(13-31)22(16-11-20(34-3)21(35-4)12-19(16)33-2)23-24(29)26(36-27(23)30-18)25(32)14-6-5-7-15(28)10-14/h5-7,10-12H,8-9,13,29H2,1-4H3
InChI=1/C27H26ClN3O4S/c1-31-9-8-18-17(13-31)22(16-11-20(34-3)21(35-4)12-19(16)33-2)23-24(29)26(36-27(23)30-18)25(32)14-6-5-7-15(28)10-14/h5-7,10-12H,8-9,13,29H2,1-4H3
CN1CCc2c(c(c3c(c(sc3n2)C(=O)c4cccc(c4)Cl)N)c5cc(c(cc5OC)OC)OC)C1
C01[X(C27H26Cl1N3O4S1)]
180
C01
600
COc1cc(OC)c(cc1c1c2CN(C)CCc2nc2c1c(N)c(s2)C(=O)c1cccc(c1)Cl)OC
COc1cc(OC)c(cc1c1c2c(S[C@H]([C@@H]2N)C(=O)c2cccc(c2)Cl)nc2c1CN(C)CC2)OC
COc1cc(OC)c(cc1OC)c2c3CN(C)CCc3nc4S[C@H]([C@H](N)c24)C(=O)c5cccc(Cl)c5
InChIKey=GKOXJZAWAZRRDD-AOYPEHQESA-N
InChI=1S/C27H28ClN3O4S/c1-31-9-8-18-17(13-31)22(16-11-20(34-3)21(35-4)12-19(16)33-2)23-24(29)26(36-27(23)30-18)25(32)14-6-5-7-15(28)10-14/h5-7,10-12,24,26H,8-9,13,29H2,1-4H3/t24-,26-/m1/s1
InChI=1/C27H28ClN3O4S/c1-31-9-8-18-17(13-31)22(16-11-20(34-3)21(35-4)12-19(16)33-2)23-24(29)26(36-27(23)30-18)25(32)14-6-5-7-15(28)10-14/h5-7,10-12,24,26H,8-9,13,29H2,1-4H3/t24-,26-/m1/s1
4168.7532053340
-2357.3328017
1-A
24439.9151
137
463
600
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9.55874
7.7713 -0.3764 -0.0302
7.7805
|XX|YY|ZZ|XY|XZ|YZ|
-222.9164 -222.0683 -204.7973 -13.4510 -19.7283 14.8504
|XX|YY|ZZ|XY|XZ|YZ|
-6.3224 -5.4743 11.7967 -13.4510 -19.7283 14.8504
|XXX|YYY|ZZZ|XYY|XXY|XXZ|XZZ|YZZ|YYZ|XYZ|
193.7046 -36.3381 -4.7331 113.3649 62.3098 24.3986 61.5272 -48.9125 -34.3749 35.3731
|XXXX|YYYY|ZZZZ|XXXY|XXXZ|YYYX|YYYZ|ZZZX|ZZZY|XXYY|XXZZ|YYZZ|XXYZ|YYXZ|ZZXY|
-23406.4667 -6912.6763 -2072.7722 -765.2288 -881.6248 -102.4208 169.6059 47.6624 -40.9656 -4850.8194 -4045.5564 -1564.8093 346.9865 -149.9340 -176.8103
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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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12.7477 20.8099 22.7490 30.7016 41.5823 43.9102 54.8195 65.9899 67.9548 82.6961 87.5590 100.0154 121.5036 131.6530 135.4225 158.2410 179.0357 187.2601 192.4387 195.3727 210.6042 227.2265 236.6201 240.0180 244.6667 262.4350 277.9801 281.6218 287.6104 302.5351 309.8075 319.4539 330.7964 346.1911 356.5940 359.4623 375.9719 384.5288 404.8292 411.2073 433.9527 450.9842 465.2020 468.3178 491.9271 494.7238 516.6847 528.0326 538.0180 546.7366 551.6143 576.2821 599.6767 610.5314 637.4847 654.3583 658.1821 675.0217 698.6305 724.0191 741.9785 758.4050 763.7535 776.0077 780.2150 786.2737 808.1154 828.6341 842.4005 860.5440 878.4620 882.7559 910.9061 918.1056 947.4338 954.2310 1011.2704 1025.8277 1037.9661 1051.0518 1055.6744 1074.8614 1089.3161 1101.1338 1110.2584 1118.4523 1133.5584 1171.7151 1180.5156 1185.6863 1192.7585 1194.8109 1199.5856 1210.9009 1216.0154 1230.3596 1240.0116 1253.5603 1265.1509 1277.9388 1288.3930 1293.1221 1293.5904 1294.1310 1315.3714 1322.7812 1324.0497 1329.5487 1339.0129 1342.6392 1365.9220 1380.5424 1388.8108 1396.2750 1419.5424 1425.0676 1437.9647 1448.4776 1454.9102 1481.4758 1490.1812 1525.2326 1527.5172 1548.4973 1564.3034 1574.6717 1582.4610 1597.2094 1611.7827 1616.4818 1629.2664 1634.9546 1640.2350 1645.1973 1647.3073 1648.2552 1649.9351 1651.3719 1651.5168 1653.1479 1656.8854 1658.3651 1659.7491 1660.9906 1666.8520 1715.5209 1753.3046 1765.3065 1774.0407 1786.8884 1802.1275 1814.1168 1820.5734 1882.8817 3094.7488 3107.2824 3130.7013 3203.2800 3207.5948 3209.0274 3221.3995 3243.8971 3258.1089 3264.5331 3270.1429 3272.1364 3272.3133 3278.0393 3285.7539 3330.7918 3336.0857 3337.2137 3376.1104 3400.7005 3406.6719 3406.7093 3420.3255 3443.0336 3829.7952 3979.8704
5.1376 7.9834 6.9299 4.6449 5.3749 2.9160 5.1699 4.2600 3.6226 4.4727 4.5751 5.5329 4.9070 3.9724 4.6485 10.2336 4.9139 4.9094 3.5980 4.8126 2.3725 2.6470 4.4656 1.7174 2.9594 1.2795 1.7082 1.8242 1.6791 1.4253 4.1052 2.0153 5.6385 2.6851 3.1341 5.0920 4.8477 2.8149 4.0287 3.3826 6.3073 10.0997 3.8617 3.8583 6.6720 6.0342 4.1467 3.7335 6.0688 4.1491 4.7164 5.0506 7.1010 6.1525 1.8600 4.1678 3.4067 3.6277 4.9678 6.2724 5.0594 3.5768 7.2445 5.3333 5.5435 4.3187 3.9077 5.8360 5.9254 3.2116 3.6102 6.1845 1.8882 2.8242 1.5938 4.6886 1.4531 2.5684 1.6679 2.0513 1.7893 2.8210 5.9985 3.4098 2.1333 1.3437 4.0884 1.9470 7.2085 1.9413 2.8554 3.8993 2.8773 3.0664 3.2165 2.9402 3.7204 4.3562 1.3693 2.5119 2.8900 1.2696 1.2673 1.2677 3.0059 1.6459 1.6113 1.3917 1.4630 1.2269 1.5822 3.2564 2.8406 3.8027 3.6579 1.6280 1.9215 1.3014 1.5460 2.0500 5.2691 4.6359 1.5061 3.7683 3.7798 2.0047 3.0911 3.7440 1.1700 1.1985 1.1792 1.2434 1.0618 1.2453 1.2638 2.2709 2.9319 1.0512 1.0655 1.0485 1.0647 1.0659 1.0548 1.0582 1.1385 3.0902 6.8261 10.1739 5.3217 8.5317 5.5653 2.0028 2.6476 9.9131 1.0748 1.0735 1.0611 1.0351 1.0349 1.0349 1.0657 1.0749 1.0880 1.1072 1.1075 1.1019 1.1071 1.0883 1.1028 1.1011 1.1012 1.1014 1.0895 1.0934 1.0968 1.0914 1.0933 1.0902 1.0499 1.1010
0.0005 0.0020 0.0021 0.0026 0.0055 0.0033 0.0092 0.0109 0.0099 0.0180 0.0207 0.0326 0.0427 0.0406 0.0502 0.1510 0.0928 0.1014 0.0785 0.1082 0.0620 0.0805 0.1473 0.0583 0.1044 0.0519 0.0778 0.0852 0.0818 0.0769 0.2321 0.1212 0.3635 0.1896 0.2348 0.3877 0.4037 0.2452 0.3890 0.3370 0.6998 1.2103 0.4924 0.4986 0.9513 0.8701 0.6522 0.6133 1.0350 0.7307 0.8455 0.9883 1.5045 1.3512 0.4454 1.0514 0.8695 0.9739 1.4286 1.9373 1.6411 1.2121 2.4898 1.8923 1.9882 1.5731 1.5035 2.3610 2.4774 1.4013 1.6414 2.8395 0.9231 1.4026 0.8429 2.5153 0.8755 1.5924 1.0587 1.3352 1.1749 1.9203 4.1937 2.4359 1.5494 0.9903 3.0952 1.5749 5.9189 1.6080 2.3934 3.2797 2.4395 2.6491 2.8023 2.6223 3.3705 4.0332 1.2913 2.4170 2.8265 1.2509 1.2494 1.2509 3.0642 1.6968 1.6643 1.4495 1.5454 1.3031 1.7392 3.6566 3.2280 4.3680 4.3429 1.9480 2.3409 1.6087 1.9281 2.6509 6.8939 6.3542 2.0705 5.3238 5.4496 2.9288 4.5607 5.6274 1.7908 1.8452 1.8442 1.9583 1.6830 1.9860 2.0207 3.6349 4.7026 1.6889 1.7122 1.6882 1.7222 1.7271 1.7119 1.7200 1.8637 5.3583 12.3634 18.6801 9.8679 16.0501 10.6490 3.8835 5.1702 20.7065 6.0649 6.1069 6.1278 6.2576 6.2734 6.2788 6.5158 6.6642 6.8048 6.9522 6.9782 6.9513 6.9845 6.8900 7.0150 7.1970 7.2211 7.2270 7.3164 7.4502 7.4994 7.4627 7.5355 7.6147 9.0733 10.2747
0.0377 0.1243 0.7802 0.5897 0.1962 3.4221 0.3673 0.6989 4.6948 3.6210 3.3104 2.4928 0.1669 1.6572 1.1823 3.0767 2.0638 1.2140 3.6026 0.7169 1.2788 4.3944 0.4102 1.8084 0.4719 7.2584 2.3857 7.7119 85.8032 75.3299 5.5253 20.1235 3.4015 22.6192 0.5567 5.6429 2.1892 1.3897 11.7528 3.0692 24.2730 1.7320 8.8680 4.5454 0.4259 1.6588 1.4046 1.5086 1.8410 2.3601 2.5168 3.6687 24.3095 2.3931 27.2055 16.8975 7.5737 9.7469 40.2174 2.2694 13.6833 2.5760 29.1126 18.8322 4.5956 11.1937 12.3949 42.3429 29.8364 85.8744 45.3281 14.5779 5.7192 22.8491 33.8375 33.6467 21.9552 24.9420 1.9885 30.9479 6.8405 10.0756 1.5350 1.6283 1.6337 2.5923 15.3301 12.3964 169.6534 4.8470 12.5038 26.5423 54.7829 41.9847 148.4866 109.5212 56.9395 33.1170 16.0625 32.5200 36.4899 2.9164 4.3494 3.5574 10.6508 52.9984 5.2940 3.0826 41.0744 6.3536 17.7654 165.9040 379.1222 168.0681 635.3191 116.8181 67.2328 6.5003 32.9618 109.7667 124.0737 143.1718 6.6258 108.6757 124.8803 41.7035 194.3691 220.1330 26.2008 23.5050 53.4662 51.7827 18.9729 51.3485 43.5417 12.9489 346.9791 3.8551 23.1857 12.5150 12.0402 40.6580 39.8072 8.9157 8.4651 459.9595 64.5516 366.2444 24.2552 24.8956 1.8749 93.0550 289.6089 260.7640 30.9766 58.1360 132.0115 61.5637 24.2273 70.4598 14.0240 40.6821 67.0206 46.7536 40.2609 24.8888 56.3255 20.9515 61.7327 42.5732 49.8457 18.6759 9.6588 10.1351 6.6409 4.9669 0.3069 5.4002 83.0351 201.6836
2.5981 3.3475 2.5590 2.3370 2.8116 0.1878 1.7317 2.4294 0.3653 1.0728 1.2177 0.2164 0.8950 0.1456 0.5074 1.3989 2.0654 1.2046 1.4277 0.6468 0.1080 0.5564 5.1297 0.6911 0.8112 0.6983 0.2493 0.4948 0.4737 1.0012 2.5692 0.5878 10.4958 3.6390 0.5570 2.8244 2.9587 1.0693 1.9816 1.9846 1.4088 11.5281 2.2443 4.6173 3.0316 3.1996 3.5984 1.2200 1.8046 1.7078 0.8650 8.9361 5.5743 1.4831 3.3639 3.3200 0.6413 0.5627 2.7046 5.5204 4.3508 1.9033 7.6506 14.2907 3.7930 2.2231 6.3145 4.4190 12.7177 2.5008 7.6323 7.3601 0.5899 2.6288 4.7600 6.0355 1.5730 0.7274 2.8143 2.8371 1.5148 9.2923 47.8341 3.6046 6.4934 0.7013 17.5051 7.7489 5.1281 3.1363 4.0534 5.5949 9.7023 2.9758 7.0672 12.0968 29.2307 15.7135 8.5419 148.9593 49.8653 1.5433 7.7712 2.7697 37.7355 6.5051 7.0592 2.3674 0.2961 8.9623 13.3206 18.9500 0.1217 79.1688 8.6449 4.2417 8.3350 0.4738 9.0343 4.4031 68.0811 41.7805 7.4928 115.9623 61.4741 21.7865 13.0207 8.7349 40.9629 12.5251 1.8719 28.3202 15.4733 90.1150 32.4170 2.0309 442.8327 11.3610 41.2123 26.2373 27.9970 25.5776 3.7060 10.0584 21.6671 11.9347 32.3377 249.7261 11.9566 37.0397 80.2767 29.7191 82.3117 114.8568 30.5736 44.3036 134.9389 57.9513 79.1401 142.6051 108.3876 44.9683 197.1974 36.0941 30.5610 73.6643 63.5448 79.2418 109.8173 148.8930 153.7897 108.4563 74.9861 64.0292 182.5830 39.4786 42.2683 74.1687 95.7674 81.9976
0.7473 0.7452 0.7483 0.7262 0.7360 0.6160 0.7478 0.7445 0.7403 0.6519 0.7485 0.4775 0.1466 0.7457 0.6510 0.6489 0.6816 0.4457 0.5050 0.7457 0.6997 0.7428 0.7498 0.7077 0.6859 0.5064 0.7493 0.7495 0.3195 0.7485 0.6381 0.1025 0.0732 0.5746 0.7496 0.7487 0.4362 0.7496 0.4656 0.4184 0.3212 0.2906 0.6861 0.6738 0.5949 0.6936 0.3422 0.1867 0.7382 0.7237 0.6940 0.2481 0.1868 0.3851 0.6424 0.3179 0.5562 0.4914 0.7476 0.2276 0.0388 0.7014 0.1737 0.0870 0.4586 0.7068 0.1292 0.2399 0.6155 0.4376 0.1441 0.4613 0.7387 0.7404 0.7500 0.1676 0.7346 0.7250 0.5309 0.7111 0.6847 0.2219 0.1503 0.6600 0.5738 0.6660 0.5401 0.4839 0.5329 0.3717 0.1959 0.5512 0.2837 0.7272 0.3266 0.6025 0.7470 0.2511 0.3434 0.3451 0.1835 0.6304 0.7496 0.7488 0.3231 0.7489 0.6866 0.1653 0.7298 0.7496 0.1826 0.3335 0.3484 0.2485 0.3808 0.1744 0.5214 0.6443 0.6637 0.6023 0.1194 0.1836 0.2853 0.2778 0.6467 0.3078 0.4349 0.3875 0.2781 0.7499 0.1693 0.6077 0.6139 0.2411 0.1519 0.2497 0.2716 0.6140 0.5807 0.7385 0.5450 0.7369 0.7155 0.7386 0.5480 0.6218 0.5047 0.3353 0.6062 0.1827 0.5102 0.7370 0.6153 0.2324 0.2792 0.2388 0.1491 0.0399 0.0218 0.0182 0.1220 0.2938 0.2394 0.7408 0.7491 0.6315 0.7395 0.1279 0.7285 0.4544 0.4761 0.4598 0.6389 0.6319 0.1175 0.2519 0.2456 0.2462 0.1586 0.4459
0.8554 0.8540 0.8560 0.8414 0.8479 0.7624 0.8557 0.8535 0.8508 0.7892 0.8562 0.6463 0.2557 0.8543 0.7886 0.7871 0.8107 0.6166 0.6711 0.8543 0.8233 0.8524 0.8570 0.8288 0.8137 0.6724 0.8567 0.8568 0.4843 0.8562 0.7791 0.1859 0.1363 0.7298 0.8569 0.8563 0.6075 0.8569 0.6354 0.5900 0.4862 0.4504 0.8138 0.8051 0.7460 0.8191 0.5099 0.3146 0.8494 0.8397 0.8194 0.3976 0.3148 0.5561 0.7823 0.4824 0.7148 0.6589 0.8556 0.3708 0.0746 0.8245 0.2960 0.1601 0.6289 0.8282 0.2288 0.3869 0.7620 0.6088 0.2519 0.6313 0.8497 0.8508 0.8571 0.2870 0.8470 0.8406 0.6936 0.8312 0.8128 0.3633 0.2614 0.7952 0.7292 0.7995 0.7014 0.6522 0.6953 0.5420 0.3276 0.7107 0.4420 0.8420 0.4923 0.7520 0.8552 0.4014 0.5113 0.5132 0.3101 0.7733 0.8569 0.8564 0.4884 0.8564 0.8142 0.2837 0.8438 0.8569 0.3088 0.5002 0.5167 0.3981 0.5515 0.2971 0.6854 0.7837 0.7978 0.7518 0.2133 0.3102 0.4439 0.4348 0.7855 0.4707 0.6061 0.5586 0.4352 0.8571 0.2895 0.7560 0.7608 0.3885 0.2637 0.3996 0.4272 0.7608 0.7347 0.8496 0.7055 0.8485 0.8342 0.8496 0.7080 0.7668 0.6709 0.5022 0.7548 0.3089 0.6756 0.8486 0.7619 0.3772 0.4365 0.3855 0.2596 0.0768 0.0426 0.0358 0.2174 0.4542 0.3863 0.8511 0.8566 0.7741 0.8502 0.2268 0.8429 0.6248 0.6451 0.6299 0.7796 0.7744 0.2103 0.4024 0.3944 0.3951 0.2739 0.6168
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 7 6 6 6 6 6 6 6 6 16 6 7 6 8 6 6 6 6 6 6 17 7 6 6 6 6 6 6 8 6 8 6 8 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 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 31.97207 12.00000 14.00307 12.00000 15.99491 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 34.96885 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 15.99491 12.00000 15.99491 12.00000 15.99491 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
12692.0257 35295.8056 42035.3993
0.99998 -0.00071 -0.00670 0.00077 0.99997 0.00764 0.00670 -0.00764 0.99995
1
0.00682 0.00245 0.00206
0.14219 0.05113 0.04293
18.34 29.94 32.73 44.17 59.83 63.18 78.87 94.94 97.77 118.98 125.98 143.90 174.82 189.42 194.84 227.67 257.59 269.43 276.88 281.10 303.01 326.93 340.44 345.33 352.02 377.59 399.95 405.19 413.81 435.28 445.74 459.62 475.94 498.09 513.06 517.19 540.94 553.25 582.46 591.64 624.36 648.87 669.32 673.80 707.77 711.80 743.39 759.72 774.09 786.63 793.65 829.14 862.80 878.42 917.20 941.48 946.98 971.21 1005.17 1041.70 1067.54 1091.18 1098.87 1116.50 1122.56 1131.27 1162.70 1192.22 1212.03 1238.13 1263.91 1270.09 1310.59 1320.95 1363.15 1372.93 1454.99 1475.94 1493.40 1512.23 1518.88 1546.49 1567.28 1584.29 1597.41 1609.20 1630.94 1685.84 1698.50 1705.94 1716.11 1719.07 1725.94 1742.22 1749.57 1770.21 1784.10 1803.59 1820.27 1838.67 1853.71 1860.51 1861.19 1861.97 1892.53 1903.19 1905.01 1912.92 1926.54 1931.76 1965.26 1986.29 1998.19 2008.93 2042.40 2050.35 2068.91 2084.04 2093.29 2131.51 2144.04 2194.47 2197.76 2227.94 2250.68 2265.60 2276.81 2298.03 2319.00 2325.76 2344.15 2352.34 2359.93 2367.07 2370.11 2371.47 2373.89 2375.96 2376.16 2378.51 2383.89 2386.02 2388.01 2389.79 2398.23 2468.25 2522.61 2539.88 2552.45 2570.93 2592.86 2610.11 2619.40 2709.05 4452.65 4470.69 4504.38 4608.81 4615.01 4617.07 4634.88 4667.24 4687.69 4696.93 4705.01 4707.87 4708.13 4716.37 4727.47 4792.27 4799.88 4801.51 4857.47 4892.85 4901.44 4901.49 4921.09 4953.76 5510.22 5726.15
0.526085
0.557784
0.558728
0.460030
-2356.806717
-2356.775018
-2356.774073
-2356.872772
3.310381D-04
MUNgauss
RevisionA2.0
retrievium
02-Mar-2020
DUDE CN1CCc2c(c(c3c(c(sc3n2)C(=O)c4cccc(c4)Cl)N)c5cc(c(cc5OC)OC)OC)C1 C40570135
RHF
6-31G(d)
(6D,10F)
C1
523.133256
|X|Y|Z|
130.764062 74.009797 43.164471
74.754042
26
|36.858105|
|13.185409|53.358707|
|7.896788|17.911696|36.858105|
|5.123017|10.728693|12.530183|36.858105|
|4.496014|9.233610|7.586395|12.637062|36.858105|
|5.073996|10.489913|6.742016|7.535989|13.570901|36.858105|
|3.882103|6.909367|4.534722|5.024116|7.926264|13.730641|36.858105|
|3.107554|5.345449|3.789001|4.502755|6.993925|7.960016|13.553096|36.858105|
|2.538965|4.135316|2.935904|3.364418|4.577152|4.993635|7.276407|13.009430|36.858105|
|2.251327|3.633491|2.665951|3.125280|4.069893|4.042432|5.103069|8.070270|13.831606|36.858105|
|2.372314|3.921136|3.009603|3.767842|4.922648|4.304428|4.833594|7.253893|7.245862|10.734319|388.023441|
|3.016581|5.278200|4.017322|5.278038|8.479271|7.075429|7.971651|13.660827|8.075060|7.645852|78.048667|36.858105|
|3.433727|6.303713|5.161450|7.946924|14.481091|7.954003|6.800858|7.916297|5.253777|5.035917|50.835284|14.486330|53.358707|
|1.929772|3.027903|2.215521|2.529175|3.107850|3.107405|3.760527|5.081938|7.645790|13.112914|47.472305|4.855735|4.995134|36.858105|
|1.843763|2.849354|2.050209|2.284678|2.769847|2.861154|3.498697|4.445382|6.678868|8.173484|34.183780|3.989137|4.262924|15.718183|73.516695|
|1.738876|2.703887|2.014578|2.307714|2.732035|2.639677|3.023165|3.874394|4.945495|7.412265|42.004632|4.028459|4.426266|12.648657|14.530978|36.858105|
|1.713763|2.664694|2.027736|2.334958|2.721258|2.564301|2.854488|3.601741|4.266767|6.058295|41.985505|3.933899|4.465347|7.492443|9.674110|13.728860|36.858105|
|1.547168|2.377013|1.817709|2.074881|2.342789|2.195036|2.381451|2.880978|3.264815|4.239740|31.109250|3.154289|3.767756|5.006069|7.283253|7.927091|13.738933|36.858105|
|1.435572|2.187128|1.654966|1.872280|2.093415|1.982238|2.147824|2.552066|2.900229|3.648578|25.838106|2.738127|3.304945|4.443615|6.871593|6.845339|7.925061|13.782066|36.858105|
|1.451256|2.210382|1.649110|1.859746|2.100573|2.018679|2.219902|2.648123|3.094866|3.901319|25.900490|2.773877|3.293118|5.079893|8.132507|7.961935|6.909283|7.989880|13.753420|36.858105|
|1.582787|2.430141|1.796532|2.033960|2.352555|2.287914|2.580192|3.162939|3.891744|5.145668|31.034407|3.245450|3.713758|7.695829|11.973539|13.690911|7.928757|6.875381|7.909480|13.820591|36.858105|
|1.311475|1.973586|1.461642|1.627355|1.807164|1.751212|1.905791|2.204808|2.520697|2.992147|19.989775|2.276612|2.768326|3.684198|6.351124|4.764206|4.231461|4.774973|7.037754|10.917942|7.046507|448.794386|
|2.391633|3.769626|2.610600|2.857640|3.690032|4.228097|6.065359|7.697648|14.170671|7.920661|34.440464|5.241574|5.360155|6.490937|12.478483|4.297560|3.642035|2.889098|2.641230|2.867430|3.590498|19.324176|53.358707|
|3.693667|5.983942|3.741338|3.790342|5.036943|7.623047|12.696571|7.485136|5.982704|4.212135|26.216286|5.023929|6.029346|3.377340|5.930097|2.707965|2.520988|2.133582|1.956132|2.042249|2.368778|14.335268|8.501380|36.858105|
|3.356355|5.154325|3.360900|3.296342|4.134275|5.644636|7.597417|5.666988|5.046675|3.751368|23.166354|4.154092|5.069869|3.132759|5.583683|2.550562|2.414735|2.056041|1.875736|1.939806|2.228160|13.625739|7.583320|13.610330|36.858105|
|2.993146|4.345481|2.820759|2.712596|3.219476|4.125113|5.030241|4.115937|3.948928|3.099665|19.077992|3.221988|4.006511|2.731203|5.016466|2.264552|2.134636|1.849053|1.711027|1.777875|2.024526|12.701980|6.251636|7.847387|13.859000|36.858105|
|2.899247|4.129207|2.613474|2.514514|2.936032|3.720065|4.439104|3.676046|3.581253|2.851231|17.561616|2.922361|3.657520|2.560011|4.775246|2.132605|1.981485|1.732218|1.627306|1.709734|1.945826|12.399839|5.751743|6.824684|7.968628|13.550190|36.858105|
|3.107791|4.516930|2.778160|2.710510|3.207308|4.144662|5.019968|4.053285|3.870112|3.034942|18.755834|3.176841|3.966311|2.685885|4.983724|2.219878|2.036988|1.776177|1.677408|1.776954|2.035394|12.915846|6.124663|7.918868|6.921040|7.896101|13.795078|36.858105|
|3.522713|5.455335|3.297032|3.301194|4.120916|5.709941|7.573086|5.518103|4.888642|3.642993|22.644322|4.069634|5.003772|3.067051|5.538001|2.489656|2.279228|1.959797|1.833554|1.939957|2.243946|13.896117|7.346759|13.793929|7.959156|6.814032|7.888692|13.626779|36.858105|
|3.536817|5.599606|3.346066|3.453243|4.285700|5.653192|6.864959|5.389954|4.688885|3.638539|23.360317|4.196775|5.239133|3.056233|5.441678|2.509262|2.277972|1.969775|1.859592|1.981052|2.290588|14.286093|6.575150|8.194274|5.283663|4.597841|5.195719|7.879692|14.123884|73.516695|
|3.100199|4.648869|2.819286|2.873580|3.353498|4.071874|4.568121|3.945858|3.677854|3.037523|19.630787|3.299802|4.202137|2.680915|4.865087|2.255759|2.038483|1.794436|1.723311|1.850112|2.117568|13.639658|5.279581|5.253848|3.984297|3.780455|4.522718|6.727257|7.974417|24.186143|36.858105|
|2.528193|3.497287|2.250379|2.152530|2.440500|2.963242|3.384726|2.935918|2.923611|2.426060|15.084617|2.430468|3.078097|2.243839|4.225981|1.908072|1.779959|1.577473|1.494263|1.569171|1.766657|11.525334|4.651612|4.613686|5.317839|8.185982|14.221004|7.923721|5.195738|7.028159|3.729889|73.516695|
|2.342189|3.201177|2.053087|1.970287|2.200531|2.618607|2.928745|2.587774|2.591336|2.196088|13.773974|2.187213|2.790271|2.060399|3.898555|1.772159|1.644375|1.471221|1.409172|1.488367|1.667344|11.081228|4.072625|3.791080|3.999301|5.246796|8.022590|6.754622|4.516767|6.630033|3.804125|24.204482|36.858105|
|2.643239|3.742225|2.503224|2.389282|2.749849|3.346541|3.867637|3.357384|3.301091|2.718053|16.926103|2.758998|3.475407|2.463233|4.540647|2.088654|1.995400|1.748185|1.618093|1.668567|1.877467|11.976396|5.144210|5.162204|7.878067|14.133164|8.151221|5.279372|4.600088|6.169261|3.003784|13.105073|4.785585|73.516695|
|2.538703|3.625079|2.512088|2.407682|2.757231|3.260477|3.696309|3.311533|3.249360|2.738503|17.281743|2.788019|3.525957|2.479552|4.500144|2.127801|2.072890|1.815707|1.660674|1.690590|1.890234|12.023604|4.887823|4.505845|6.734624|8.038640|5.246963|3.985300|3.790625|5.344399|2.588956|8.509251|3.544742|24.225143|36.858105|
|7.978572|17.899587|7.946470|6.505009|7.524156|12.543668|7.525937|5.007519|3.705400|3.092305|22.791684|4.525691|6.889524|2.523737|4.247516|2.190795|2.134303|1.870528|1.712524|1.742921|1.945596|12.383930|4.630985|6.529868|5.306281|4.178208|3.861704|4.263075|5.490021|9.378011|4.018762|5.531565|2.760188|6.079531|3.258545|36.858105|
|17.410885|12.193996|6.950833|4.553361|4.086760|4.628820|3.665044|2.953571|2.444103|2.168615|16.111948|2.846512|4.347943|1.869738|3.185333|1.687880|1.674011|1.513183|1.399223|1.408326|1.532211|10.203115|3.162310|3.573868|3.414796|3.079596|2.913687|3.011404|3.325472|5.695297|2.806278|4.561941|2.342784|4.943592|2.710248|7.009693|0.500000|
|17.571171|12.472121|5.696525|4.254568|3.999490|4.708665|3.805534|3.021031|2.509388|2.203189|16.143445|2.855977|4.282777|1.903517|3.269446|1.704411|1.661711|1.499649|1.401255|1.427544|1.562159|10.418866|3.279649|3.807487|3.415790|3.125602|3.132988|3.427447|3.819332|6.868677|3.461434|4.864300|2.569915|4.845134|2.546347|7.300274|0.300301|0.500000|
|17.579161|12.474709|7.183294|4.823371|3.990060|4.190604|3.292590|2.751123|2.286029|2.068953|15.715622|2.741326|4.290441|1.791588|3.035830|1.635870|1.619635|1.476118|1.374887|1.385639|1.499216|10.107837|2.919818|3.093329|2.828821|2.558420|2.498835|2.674315|2.990147|5.453776|2.770580|3.949657|2.090058|4.086621|2.225832|5.727464|0.299918|0.301853|0.500000|
|6.814401|12.263642|17.384702|8.806766|6.612448|6.199312|4.400003|3.692471|2.897173|2.627936|20.844827|3.856710|6.515556|2.192618|3.613292|1.995317|2.027600|1.816215|1.642121|1.626235|1.768413|11.526268|3.533442|3.714356|3.502976|2.930026|2.641285|2.726797|3.178145|5.512146|2.608478|4.057990|2.052616|4.705221|2.719241|7.220191|0.197159|0.140373|0.166713|0.500000|
|7.461363|12.520548|17.579913|8.890463|5.547087|4.929742|3.629013|3.150328|2.536422|2.348647|18.869903|3.364770|5.741820|1.992412|3.291296|1.839305|1.857714|1.688651|1.548268|1.538630|1.659221|11.048768|3.106431|3.112268|2.839684|2.459483|2.315131|2.453554|2.836113|5.176333|2.540230|3.615593|1.881639|3.946470|2.225840|5.730347|0.181142|0.148834|0.227154|0.302032|0.500000|
|4.181945|7.704955|8.795399|17.577558|8.990425|5.735831|4.270754|4.075102|3.157819|3.034290|26.886275|4.978903|10.181190|2.480535|3.944213|2.311088|2.391185|2.142634|1.914686|1.874445|2.027870|13.098621|3.635321|3.302512|2.979474|2.480025|2.277684|2.409495|2.867165|5.245149|2.501535|3.513099|1.808018|3.966445|2.291145|4.954091|0.108611|0.097768|0.112587|0.216284|0.207017|0.500000|
|4.799321|9.475800|8.907337|17.542837|9.012654|6.141005|4.422517|4.071183|3.140179|2.961111|25.457519|4.775258|9.299531|2.431888|3.916898|2.239143|2.245341|2.014818|1.840695|1.838626|2.002672|13.039207|3.656337|3.438710|2.945334|2.479741|2.357536|2.584609|3.132496|6.059957|2.911006|3.618959|1.894299|3.881255|2.169491|5.510797|0.113752|0.114479|0.131968|0.173856|0.220893|0.302785|0.500000|
|1.824454|2.856761|2.198909|2.545856|2.997353|2.798651|3.110734|3.973828|4.597602|6.475179|47.778177|4.430873|4.989349|6.878325|8.915423|8.898495|17.751261|8.938323|5.651042|4.973659|5.638349|27.431242|5.181711|2.700841|2.612502|2.273720|2.074003|2.115455|2.384165|4.183574|2.072795|3.288838|1.690419|3.784277|2.243947|2.301069|0.049758|0.048772|0.047696|0.061696|0.055524|0.073166|0.066874|0.500000|
|1.513045|2.316619|1.791122|2.039298|2.267393|2.105305|2.247195|2.672760|2.935509|3.675629|28.168098|2.958059|3.628277|4.075299|6.081643|5.642971|8.919202|17.726598|8.946037|5.670754|4.954075|31.622527|3.543394|2.011105|1.955266|1.760606|1.640806|1.671904|1.838527|3.270941|1.675579|2.665821|1.396214|2.982520|1.757945|1.808067|0.041285|0.040517|0.040248|0.050013|0.046442|0.059246|0.054783|0.215877|0.500000|
|1.340638|2.027962|1.538464|1.729191|1.903289|1.799474|1.925691|2.244301|2.496777|3.035752|21.906581|2.407397|2.969655|3.554042|5.668928|4.939998|5.634246|8.893864|17.747060|8.919612|5.641581|53.863593|3.129418|1.764966|1.699783|1.562391|1.490825|1.532847|1.663567|3.001658|1.577139|2.450939|1.305898|2.642950|1.526811|1.573942|0.036348|0.036335|0.035847|0.042426|0.040276|0.049307|0.047391|0.124142|0.214641|0.500000|
|1.573091|2.404989|1.754883|1.970737|2.281978|2.256013|2.566861|3.106232|3.870750|4.860238|28.049059|3.093027|3.541684|7.192693|12.978846|8.909368|5.646499|4.957577|5.636095|8.926160|17.768945|53.743304|5.052762|2.399205|2.240535|2.056408|2.005314|2.114670|2.316786|4.232918|2.230634|3.245300|1.737162|3.372029|1.883695|1.932772|0.042174|0.043466|0.041328|0.047767|0.045041|0.053952|0.054192|0.124060|0.107619|0.124188|0.500000|
|2.557068|3.999742|2.694509|2.877428|3.694897|4.470419|6.612915|7.099473|9.378489|5.798676|29.148558|4.742128|5.104142|4.870520|9.344305|3.519946|3.070236|2.515544|2.324850|2.506888|3.048658|17.337731|26.179579|8.065973|6.937276|5.719492|5.367996|5.853776|7.139019|10.361700|4.516197|7.308079|3.523313|7.814845|3.961563|3.707230|0.068999|0.072591|0.062950|0.074328|0.065176|0.073468|0.075072|0.089139|0.063901|0.057100|0.088091|0.500000|
|2.130061|3.302066|2.305422|2.515890|3.141037|3.478827|4.622192|5.691187|9.501796|7.350029|31.402623|4.369688|4.610483|7.371115|17.014352|4.695013|3.798417|3.014018|2.802417|3.116806|4.004101|21.014653|26.040190|4.773838|4.449511|3.937132|3.731425|3.917584|4.413794|7.262412|3.491978|5.613225|2.828232|6.024944|3.235825|2.893297|0.057585|0.059742|0.053709|0.063657|0.056862|0.066126|0.066502|0.106707|0.074266|0.067304|0.118264|0.308959|0.500000|
|3.258020|5.052400|3.460188|3.416772|4.293504|5.598731|7.143215|5.735162|5.039939|3.860123|24.323422|4.359031|5.340002|3.191347|5.567433|2.626246|2.541319|2.154163|1.936623|1.976144|2.257815|13.730426|7.128198|8.967710|17.762871|8.965162|5.653226|4.980747|5.681122|7.615608|3.335113|7.612430|3.334106|12.563735|7.510518|5.061933|0.093894|0.089111|0.076948|0.103575|0.080673|0.087762|0.082796|0.077928|0.057380|0.048713|0.062110|0.164437|0.117701|0.500000|
|2.879857|4.098273|2.525141|2.464967|2.844615|3.536688|4.093700|3.455818|3.356493|2.727031|17.030993|2.812686|3.551764|2.467683|4.611512|2.069930|1.891997|1.667625|1.592247|1.695481|1.930712|12.492542|5.244618|5.650038|4.984799|5.635862|8.974646|17.817965|8.899287|12.649682|7.555859|12.700628|7.589943|7.596319|3.332094|3.678498|0.076724|0.089562|0.070126|0.068098|0.063098|0.061091|0.066510|0.053992|0.043569|0.040610|0.056181|0.132831|0.096920|0.108129|0.500000|
|3.260604|4.688568|2.785505|2.744695|3.099820|3.766959|4.031498|3.405938|3.141755|2.638250|17.364851|2.910628|3.805846|2.350765|4.259845|2.012531|1.844542|1.639885|1.574879|1.676780|1.894581|12.440252|4.503679|4.732674|3.778846|3.719864|4.582013|6.720138|6.968864|16.428063|17.560550|6.915285|4.098010|5.322637|2.551993|3.981616|0.081896|0.104688|0.080719|0.071748|0.070472|0.066354|0.077107|0.052300|0.042877|0.040317|0.055075|0.106407|0.083407|0.087944|0.228041|0.500000|
|2.666762|3.953860|2.474609|2.537721|2.959579|3.513817|4.068744|3.691727|3.656145|3.033596|18.944984|3.068452|3.818272|2.754067|5.134238|2.300047|2.049959|1.804477|1.746600|1.895138|2.182820|14.065960|5.506263|4.779939|3.808493|3.740646|4.595081|6.726465|7.019944|16.432180|17.561498|6.917680|4.083618|5.346907|2.570013|3.397006|0.068511|0.081409|0.066853|0.064671|0.062331|0.062625|0.070901|0.057387|0.046528|0.044336|0.064760|0.131927|0.104099|0.088652|0.225267|0.298618|0.500000|
|3.016490|4.573764|2.807698|2.921992|3.361812|3.903031|4.209409|3.782502|3.501866|2.990974|19.879559|3.302450|4.265846|2.644337|4.732022|2.258358|2.039810|1.806388|1.744416|1.876532|2.138412|13.906398|4.827517|4.419336|3.411213|3.177126|3.623443|4.906662|5.873772|17.023802|17.655733|5.476073|3.140039|4.625479|2.304240|3.778399|0.074644|0.092481|0.076502|0.070917|0.071080|0.070537|0.084469|0.057232|0.046802|0.044427|0.062633|0.109614|0.089980|0.082243|0.147193|0.300148|0.300079|0.500000|
|2.211806|3.072235|1.981586|1.934106|2.177777|2.570733|2.923031|2.638201|2.701845|2.290187|14.147651|2.220217|2.798261|2.172251|4.168001|1.856375|1.701848|1.519950|1.464609|1.560964|1.759078|11.667601|4.328494|3.742548|3.806164|4.750458|7.034638|6.748274|4.581759|6.914957|4.098423|16.437937|17.558338|7.507053|3.241336|2.639733|0.060699|0.067047|0.055222|0.054606|0.050464|0.049350|0.052015|0.048224|0.039817|0.037614|0.051407|0.104448|0.084819|0.088338|0.227570|0.119210|0.129217|0.093307|0.500000|
|2.523661|3.391396|2.137681|2.027301|2.239404|2.675366|2.921230|2.536950|2.481343|2.111115|13.489743|2.165188|2.802204|1.961995|3.665865|1.698788|1.582645|1.420798|1.361388|1.434316|1.600128|10.700875|3.800360|3.738241|3.802102|4.745845|7.030238|6.744874|4.579565|6.917308|4.084181|16.437852|17.557999|7.500229|3.228263|2.898866|0.069657|0.078529|0.062432|0.058889|0.054655|0.051272|0.054455|0.045214|0.037544|0.035126|0.046207|0.090653|0.072652|0.088209|0.227802|0.129223|0.117997|0.093052|0.298640|0.500000|
|2.125286|2.876577|1.871730|1.792395|1.977657|2.310856|2.548042|2.289477|2.306492|1.991126|12.568354|1.968004|2.523633|1.890627|3.580101|1.646285|1.536461|1.384991|1.329990|1.400437|1.556889|10.484341|3.591815|3.184646|3.424673|4.417445|5.896331|4.921701|3.620209|5.475448|3.140013|17.029444|17.655060|7.777203|3.344577|2.434351|0.059594|0.064222|0.053224|0.052299|0.048053|0.046112|0.047875|0.043819|0.036641|0.034389|0.044967|0.084181|0.070286|0.082217|0.147652|0.093299|0.093039|0.074348|0.300040|0.300021|0.500000|
|2.280437|3.199656|2.234927|2.136354|2.394178|2.760278|3.056310|2.797980|2.782691|2.412181|15.351521|2.418286|3.086653|2.233186|4.076881|1.950215|1.908212|1.693032|1.557875|1.582322|1.752266|11.351385|4.169986|3.611005|4.908857|5.892420|4.405841|3.409808|3.181543|4.627055|2.303290|7.749192|3.336898|17.022593|17.649239|2.787000|0.067842|0.063645|0.056308|0.067066|0.055894|0.056963|0.053963|0.057003|0.045731|0.040040|0.048532|0.092257|0.078844|0.146581|0.082094|0.063583|0.063981|0.057416|0.084317|0.083962|0.090706|0.500000|
|2.820672|4.015614|2.804359|2.633402|2.987247|3.547226|3.872544|3.378722|3.175329|2.692038|17.537412|2.892072|3.742993|2.393106|4.255190|2.073717|2.045097|1.796055|1.633457|1.649889|1.834257|11.706397|4.576649|4.564339|6.725875|7.027172|4.730224|3.777527|3.730051|5.325259|2.551505|7.475076|3.221436|16.435396|17.548516|3.628158|0.085470|0.077413|0.068030|0.086307|0.068481|0.069661|0.064911|0.062006|0.048637|0.041811|0.050430|0.101899|0.083100|0.226627|0.087871|0.070297|0.068954|0.063605|0.081506|0.084342|0.083979|0.300065|0.500000|
|2.406204|3.515302|2.473689|2.434514|2.840988|3.312417|3.877728|3.625115|3.678223|3.090092|19.009371|3.020328|3.725130|2.803674|5.101197|2.376656|2.315049|2.002956|1.816976|1.848867|2.083516|12.999724|5.606314|4.589197|6.744402|7.084690|4.780998|3.813673|3.757992|5.357117|2.572170|7.552356|3.252291|16.440883|17.553513|3.157370|0.070330|0.066508|0.059037|0.074052|0.060668|0.064880|0.060867|0.070161|0.053683|0.046096|0.057420|0.123285|0.103071|0.224754|0.088666|0.069021|0.071512|0.064057|0.085534|0.081891|0.084711|0.299883|0.298830|0.500000|
|7.273221|12.603003|5.750850|5.000825|5.753262|8.917931|6.972137|4.667611|3.611273|2.973049|21.153894|4.046454|5.829295|2.466696|4.227268|2.125163|2.037809|1.790201|1.657454|1.704947|1.910389|12.228462|4.685255|7.094447|5.432928|4.474821|4.398797|5.154104|6.790660|11.760887|4.941250|6.184715|3.124284|6.301007|3.226113|17.613858|0.172070|0.222975|0.147827|0.144588|0.128586|0.110253|0.128014|0.060228|0.047746|0.042337|0.053342|0.107308|0.081605|0.133100|0.123730|0.140295|0.111327|0.124928|0.082808|0.093170|0.075053|0.076948|0.097175|0.085848|0.500000|
|7.267890|12.309588|6.878387|5.401040|6.038924|8.892281|6.572513|4.553316|3.505032|2.930292|21.206866|4.062989|6.000445|2.423661|4.108568|2.109615|2.072583|1.819903|1.659607|1.680070|1.868573|11.929989|4.485623|6.337930|5.905916|4.642026|4.063322|4.199143|5.072960|7.984720|3.526868|5.843463|2.835767|6.884144|3.761221|17.381262|0.212868|0.181862|0.145355|0.206198|0.143572|0.124132|0.124414|0.062512|0.049137|0.042458|0.051390|0.100104|0.078140|0.163158|0.098899|0.098431|0.085680|0.090329|0.073903|0.082023|0.070059|0.088185|0.121451|0.098805|0.303018|0.500000|
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