Version2.0
2020-07-31T05:59:26Z
10.1021/jm300687e
Gaussian16
RevisionB.01
CFLINN
17-Jun-2020
#N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2)
DUDE CN1C(=O)[C@H]2[C@@H](N=C1SCC(=O)N(c3ccccc3)c4ccccc4)SC5=C2CCc6c5cccc6 C02432213
RHF
6-31G(d)
(6D,7F)
CN1C(=O)[C@H]2[C@@H](N=C1SCC(=O)N(c3ccccc3)c4ccccc4)SC5=C2CCc6c5cccc6
C01[X(C29H25N3O2S2)]
177
C1
598
O=C(N(c1ccccc1)c1ccccc1)CSC1=N[C@H]2SC3=C([C@H]2C(=O)N1C)CCc1c3cccc1
O=C(N(c1ccccc1)c1ccccc1)CSC1=N[C@H]2SC3=C([C@H]2C(=O)N1C)CCc1c3cccc1
CN1C(=O)[C@H]2[C@H](SC3=C2CCc4ccccc34)N=C1SCC(=O)N(c5ccccc5)c6ccccc6
InChIKey=STEFIXKEBYDRGV-VPUSJEBWSA-N
InChI=1S/C29H25N3O2S2/c1-31-28(34)25-23-17-16-19-10-8-9-15-22(19)26(23)36-27(25)30-29(31)35-18-24(33)32(20-11-4-2-5-12-20)21-13-6-3-7-14-21/h2-15,25,27H,16-18H2,1H3/t25-,27+/m1/s1
InChI=1/C29H25N3O2S2/c1-31-28(34)25-23-17-16-19-10-8-9-15-22(19)26(23)36-27(25)30-29(31)35-18-24(33)32(20-11-4-2-5-12-20)21-13-6-3-7-14-21/h2-15,25,27H,16-18H2,1H3/t25-,27+/m1/s1
CN1C(=O)[C@H]2[C@@H](N=C1SCC(=O)N(c3ccccc3)c4ccccc4)SC5=C2CCc6c5cccc6
C01[X(C29H25N3O2S2)]
177
C01
598
O=C(N(c1ccccc1)c1ccccc1)CSC1=N[C@H]2SC3=C([C@H]2C(=O)N1C)CCc1c3cccc1
O=C1N(C)C(=N[C@@H]2[C@H]1C1=C(S2)[C]2[C]([CH][CH][CH][CH]2)CC1)SCC(=O)N([C]1[CH][CH][CH][CH][CH]1)[C]1[CH][CH][CH][CH][CH]1
CN1C(=O)[C@H]2[C@H](SC3=C2CC[C]4[CH][CH][CH][CH][C]34)N=C1SCC(=O)N([C]5[CH][CH][CH][CH][CH]5)[C]6[CH][CH][CH][CH][CH]6
InChIKey=STEFIXKEBYDRGV-VPUSJEBWSA-N
InChI=1S/C29H25N3O2S2/c1-31-28(34)25-23-17-16-19-10-8-9-15-22(19)26(23)36-27(25)30-29(31)35-18-24(33)32(20-11-4-2-5-12-20)21-13-6-3-7-14-21/h2-15,25,27H,16-18H2,1H3/t25-,27+/m1/s1
InChI=1/C29H25N3O2S2/c1-31-28(34)25-23-17-16-19-10-8-9-15-22(19)26(23)36-27(25)30-29(31)35-18-24(33)32(20-11-4-2-5-12-20)21-13-6-3-7-14-21/h2-15,25,27H,16-18H2,1H3/t25-,27+/m1/s1
4035.6369091650
-2220.8580374
1-A
23002.8329
134
464
598
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10.64773
1.1299 2.8719 1.5943
3.4736
|XX|YY|ZZ|XY|XZ|YZ|
-211.8657 -216.1033 -219.1781 0.5007 16.6720 -8.1979
|XX|YY|ZZ|XY|XZ|YZ|
3.8500 -0.3876 -3.4624 0.5007 16.6720 -8.1979
|XXX|YYY|ZZZ|XYY|XXY|XXZ|XZZ|YZZ|YYZ|XYZ|
106.1438 32.8922 40.8099 35.3699 33.1732 -61.2325 -5.3468 10.1821 -11.1849 -8.5310
|XXXX|YYYY|ZZZZ|XXXY|XXXZ|YYYX|YYYZ|ZZZX|ZZZY|XXYY|XXZZ|YYZZ|XXYZ|YYXZ|ZZXY|
-21502.4528 -5991.8446 -2537.7117 -313.1593 53.7825 -213.6828 9.2089 164.0717 4.6949 -5086.6857 -4090.0229 -1397.5276 -263.3887 148.2881 133.2448
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|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|
8.8528 10.2944 25.8078 28.8679 34.7500 42.1977 52.9710 60.8386 66.4964 77.6339 82.5035 97.8388 109.5606 124.1764 128.9220 148.2290 154.9190 179.4864 186.5292 222.6903 230.8512 243.1942 257.8948 280.9780 290.4983 325.6014 325.7191 349.9606 356.6832 384.4013 420.2717 427.1936 439.5751 446.4323 458.6597 464.4190 474.7075 491.1727 494.7950 504.6958 528.7246 555.6498 556.6958 576.1173 585.0353 634.3190 636.5453 661.9784 671.9895 675.5719 687.4833 692.7585 701.4094 720.3864 728.1630 766.0741 770.9500 781.9693 802.1099 811.3749 826.7475 840.7085 852.3001 855.0014 863.7761 872.0017 895.4105 897.6222 928.9798 946.2919 955.9359 979.4264 989.6363 991.5402 1020.8487 1031.3239 1032.8850 1045.1912 1054.4198 1063.6223 1070.8399 1079.3340 1085.9701 1092.8324 1095.0427 1097.8375 1105.3047 1117.3907 1121.6568 1129.2643 1130.5536 1134.2711 1145.0392 1149.3502 1178.1399 1179.5873 1184.8684 1200.3726 1212.6556 1215.9729 1217.2605 1224.1965 1253.0907 1261.1728 1279.2664 1284.0363 1294.0886 1299.7161 1305.0646 1311.0864 1316.3471 1329.3471 1332.7604 1333.3003 1357.3412 1381.8500 1393.2238 1399.8203 1417.2470 1422.4930 1430.1081 1433.3606 1455.5006 1457.9943 1466.5601 1476.1398 1505.7930 1509.4928 1526.6178 1528.2201 1592.7538 1605.5117 1616.2648 1617.3299 1619.8236 1624.5333 1638.3917 1653.8782 1660.5965 1661.3708 1672.0144 1673.2384 1772.4906 1784.8154 1789.7348 1803.9776 1807.5379 1809.2111 1858.6403 1886.4289 1948.5965 1970.0366 3176.9581 3189.0319 3225.1521 3249.0882 3251.7485 3266.9855 3274.9038 3299.0578 3318.5443 3351.8645 3352.2715 3359.3769 3362.6583 3364.2098 3369.9452 3370.9124 3378.3564 3379.1391 3383.5150 3387.7746 3389.8156 3390.4358 3393.4922 3395.7497 3402.6589
6.1933 5.9430 5.7485 5.9617 4.5220 4.2082 4.2522 4.7869 5.4470 6.4719 5.8186 6.7424 4.8634 2.5863 3.0120 2.5136 2.3976 6.0552 4.2467 5.8213 4.0326 3.2900 4.0091 5.1643 5.1303 5.3504 5.9029 3.4531 6.6315 7.3592 6.6571 4.3628 6.8087 5.1404 2.9328 2.9477 8.4140 4.0001 5.1966 3.4988 7.3691 3.9223 4.4618 4.1110 6.0311 2.9788 3.8574 5.4421 5.1584 6.4416 5.9503 5.9352 6.3901 7.0495 6.7791 4.5501 2.0383 1.8031 4.6197 3.0874 7.2554 3.1913 1.6226 4.9431 1.4819 2.1108 5.8923 3.6013 3.6820 1.2521 1.2464 3.4104 3.5780 1.3939 1.9901 2.1524 2.0338 3.6945 1.5324 3.1507 1.5969 2.3216 4.9264 3.5160 6.0142 1.6504 1.3680 1.3314 1.3306 1.4029 2.0461 1.9311 2.2817 2.2054 3.2038 1.6974 1.7204 2.5961 2.4787 2.6924 2.3471 2.1419 1.9366 1.3001 2.5204 2.2552 1.1570 1.1739 1.1326 1.4062 1.7768 1.4759 1.5319 1.7086 1.4000 2.0424 1.6094 2.1443 1.6624 3.0384 1.4684 4.0790 2.4957 1.6757 1.3480 1.3960 2.2101 1.7930 2.2178 2.0456 1.1150 1.1827 2.1304 1.8168 2.1891 1.2383 1.1002 1.0522 1.1111 2.2620 2.2598 2.3021 5.5997 5.4393 5.5637 5.3567 5.6118 5.3590 9.8478 11.4252 12.4204 11.3787 1.0754 1.0677 1.0852 1.0381 1.0954 1.0869 1.0916 1.0601 1.1068 1.0879 1.1059 1.0869 1.0870 1.0905 1.0905 1.0910 1.0942 1.0934 1.0945 1.0963 1.0977 1.1004 1.0967 1.0991 1.0962
0.0003 0.0004 0.0023 0.0029 0.0032 0.0044 0.0070 0.0104 0.0142 0.0230 0.0233 0.0380 0.0344 0.0235 0.0295 0.0325 0.0339 0.1149 0.0871 0.1701 0.1266 0.1146 0.1571 0.2402 0.2551 0.3342 0.3690 0.2492 0.4971 0.6407 0.6928 0.4691 0.7751 0.6036 0.3635 0.3746 1.1171 0.5686 0.7496 0.5251 1.2137 0.7135 0.8147 0.8039 1.2162 0.7062 0.9209 1.4051 1.3724 1.7321 1.6570 1.6782 1.8523 2.1555 2.1178 1.5733 0.7138 0.6496 1.7512 1.1975 2.9219 1.3290 0.6945 2.1290 0.6515 0.9457 2.7834 1.7096 1.8722 0.6606 0.6711 1.9275 2.0646 0.8074 1.2219 1.3488 1.2784 2.3779 1.0038 2.1000 1.0789 1.5935 3.4231 2.4741 4.2491 1.1720 0.9847 0.9794 0.9863 1.0541 1.5408 1.4638 1.7626 1.7165 2.6201 1.3916 1.4230 2.2039 2.1476 2.3455 2.0491 1.8912 1.7917 1.2184 2.4302 2.1908 1.1416 1.1683 1.1366 1.4242 1.8139 1.5367 1.6031 1.7896 1.5197 2.2978 1.8406 2.4757 1.9673 3.6224 1.7695 4.9376 3.1151 2.0987 1.7082 1.7922 2.9525 2.4071 3.0453 2.8148 1.6665 1.7961 3.2789 2.7999 3.3842 1.9255 1.7400 1.6957 1.8052 3.6785 3.7222 3.7974 10.3654 10.2089 10.5001 10.2709 10.8025 10.3350 20.0437 23.9548 27.7861 26.0190 6.3953 6.3975 6.6508 6.4565 6.8241 6.8350 6.8977 6.7981 7.1818 7.2014 7.3221 7.2267 7.2419 7.2720 7.2966 7.3043 7.3583 7.3558 7.3828 7.4135 7.4318 7.4527 7.4409 7.4675 7.4776
0.3330 0.0289 0.0893 1.0451 0.3470 0.4890 0.6637 1.9799 0.4443 0.7787 0.3886 1.8643 1.3434 1.2407 8.8308 0.7452 0.4696 1.9965 1.9352 2.3287 1.3177 0.3561 3.1320 5.4491 6.0483 0.6567 2.5595 1.1245 1.3897 0.8770 1.7520 3.8991 14.8661 4.6204 0.3858 0.1146 10.1377 2.3830 5.1716 1.7644 3.9296 5.0062 2.6341 10.2601 0.5796 10.8850 5.4146 15.0569 38.5795 2.9996 1.0511 3.4445 4.0278 22.1676 18.9149 5.6639 27.7582 61.3018 37.0269 13.8226 6.0523 3.0032 30.6218 10.4303 49.1989 3.7546 4.4279 24.9274 21.6531 0.4507 0.2058 9.3047 0.0785 1.0318 8.7758 6.2676 3.0584 2.5553 0.8314 6.4142 1.5451 5.8067 3.8416 2.3225 7.6987 0.3375 0.0892 0.0017 0.0728 0.1201 1.2968 5.0847 1.1478 1.2249 50.4621 1.7918 3.0163 239.1886 5.4413 2.5912 0.8460 3.0584 35.2580 3.3537 54.0445 15.8175 0.7303 1.9962 0.9973 2.5997 2.9992 2.1266 4.3056 0.7100 8.0936 9.6202 10.9543 260.7577 4.2829 85.3393 5.7700 87.5424 32.9872 33.1315 0.4378 8.8607 313.6743 156.1867 217.3279 56.7073 45.6072 16.3902 9.4018 5.0445 2.9388 7.7962 0.2330 32.1818 23.7077 27.8067 39.0836 100.2044 0.9929 8.1939 2.3061 37.8400 0.8672 16.5591 11.0635 501.2560 307.8748 412.3908 20.4622 45.1284 7.9179 28.9289 38.9527 23.5709 15.6019 14.7715 16.8326 5.3533 0.3287 0.5298 1.6324 13.8109 0.7006 14.2639 41.7798 23.6364 42.8787 24.2918 21.5142 1.3308 18.4644 11.9592 5.5249
0.1658 1.8524 1.8992 3.5224 8.7591 2.5310 9.0915 2.4445 5.2222 2.6043 0.4554 2.4066 3.2952 0.6399 1.0700 1.1676 0.7865 2.8721 1.8435 2.1973 1.6023 0.4957 1.1164 1.3089 6.6328 1.5531 1.0745 1.8224 1.5860 5.7508 1.3812 1.6372 1.1949 2.5184 0.4305 0.2068 2.4328 1.3829 0.4779 1.3060 1.5825 0.9994 1.8847 0.8383 13.5472 0.6923 0.3843 1.6626 7.1381 6.1217 2.8172 4.6954 7.1292 0.5979 2.5878 3.8733 0.8022 2.2396 8.9594 1.5757 1.0766 1.8478 0.1020 18.6897 1.8517 3.3719 35.3995 2.6649 0.9412 2.5192 2.6328 3.8942 7.0614 2.1889 0.4866 4.0493 2.5995 1.7968 2.9244 2.9940 2.6284 2.6748 24.4772 28.9081 9.3076 11.1385 0.4627 0.8883 0.9239 2.4501 10.3491 1.3480 30.0195 2.2249 2.6032 0.1010 0.1093 1.1522 1.6286 13.9737 6.3512 2.0063 3.0098 2.0641 21.2402 2.4361 2.4061 4.4595 9.1959 3.1402 7.2466 1.4664 1.6399 12.3116 14.9125 24.2616 41.2079 2.9732 26.4765 3.2623 11.9869 8.7817 4.8390 6.4358 0.9207 1.0131 7.3576 5.3487 6.7146 4.6666 4.4397 5.6978 0.4697 3.9279 1.7087 15.0517 10.6222 15.9282 20.0164 21.8773 0.2349 0.1282 50.2542 5.9334 8.5392 33.2450 91.2628 48.6382 245.0004 22.6509 11.1813 12.9014 110.2980 59.7972 101.4948 91.9859 96.7069 140.4484 83.2863 33.8611 51.8825 51.2637 18.5651 44.0096 24.8384 114.1713 117.2987 95.0746 97.2216 58.3568 96.4169 8.9452 224.0800 59.8420 111.8559 264.3532 137.8604
0.6168 0.7436 0.7418 0.7479 0.7173 0.7329 0.7295 0.7372 0.7489 0.7455 0.7264 0.7488 0.7331 0.5652 0.5633 0.5265 0.7316 0.4228 0.6923 0.6866 0.6206 0.7251 0.2955 0.7489 0.6785 0.3625 0.3108 0.4078 0.3923 0.5213 0.6121 0.6689 0.1213 0.4388 0.3789 0.2013 0.0502 0.4407 0.2766 0.3472 0.5250 0.7482 0.6880 0.4278 0.1152 0.5228 0.7157 0.6225 0.7287 0.7479 0.7458 0.7334 0.2112 0.7413 0.7273 0.2600 0.7183 0.5821 0.4465 0.5155 0.3638 0.7207 0.5045 0.1518 0.0907 0.5671 0.1815 0.1830 0.6461 0.7451 0.7315 0.4981 0.1958 0.6226 0.6581 0.6619 0.7480 0.2275 0.4947 0.6038 0.7379 0.4693 0.2499 0.1205 0.0355 0.0727 0.0974 0.3033 0.2822 0.0738 0.0561 0.3842 0.1577 0.3340 0.7254 0.7467 0.5805 0.7410 0.7453 0.7476 0.7497 0.7496 0.7361 0.7437 0.1325 0.7449 0.7376 0.7164 0.5404 0.6539 0.6498 0.6622 0.6049 0.1778 0.3937 0.3523 0.2985 0.1628 0.1207 0.7380 0.4270 0.5904 0.2085 0.7447 0.7383 0.7394 0.5479 0.1812 0.0847 0.6887 0.6492 0.7318 0.7034 0.7410 0.7372 0.7176 0.5224 0.7462 0.7090 0.3350 0.3199 0.7303 0.4042 0.7468 0.7498 0.7313 0.5427 0.4611 0.2603 0.1942 0.2670 0.2902 0.1611 0.3140 0.2875 0.0211 0.4117 0.2410 0.3388 0.0134 0.6780 0.5738 0.7421 0.7238 0.7492 0.6849 0.7301 0.7438 0.3709 0.7438 0.3104 0.7193 0.1100 0.5572 0.1192 0.1049 0.1218
0.7630 0.8530 0.8517 0.8557 0.8354 0.8459 0.8436 0.8487 0.8564 0.8542 0.8415 0.8563 0.8460 0.7222 0.7206 0.6898 0.8450 0.5943 0.8182 0.8142 0.7659 0.8407 0.4561 0.8564 0.8085 0.5321 0.4742 0.5794 0.5635 0.6853 0.7594 0.8016 0.2163 0.6099 0.5496 0.3351 0.0956 0.6118 0.4334 0.5155 0.6885 0.8560 0.8151 0.5993 0.2066 0.6866 0.8343 0.7673 0.8431 0.8558 0.8544 0.8462 0.3488 0.8514 0.8421 0.4127 0.8360 0.7359 0.6173 0.6803 0.5336 0.8377 0.6707 0.2636 0.1663 0.7237 0.3072 0.3094 0.7850 0.8540 0.8450 0.6650 0.3275 0.7674 0.7938 0.7965 0.8559 0.3706 0.6619 0.7530 0.8492 0.6388 0.3998 0.2151 0.0685 0.1356 0.1776 0.4654 0.4401 0.1375 0.1063 0.5551 0.2725 0.5008 0.8408 0.8550 0.7346 0.8513 0.8541 0.8556 0.8569 0.8569 0.8480 0.8530 0.2340 0.8538 0.8490 0.8348 0.7017 0.7908 0.7878 0.7968 0.7538 0.3019 0.5650 0.5210 0.4598 0.2800 0.2155 0.8493 0.5984 0.7424 0.3451 0.8537 0.8494 0.8502 0.7079 0.3069 0.1562 0.8157 0.7873 0.8452 0.8259 0.8512 0.8487 0.8356 0.6863 0.8546 0.8297 0.5019 0.4848 0.8442 0.5758 0.8551 0.8570 0.8448 0.7036 0.6311 0.4131 0.3252 0.4215 0.4498 0.2774 0.4779 0.4466 0.0413 0.5832 0.3884 0.5062 0.0264 0.8081 0.7292 0.8520 0.8398 0.8566 0.8130 0.8440 0.8531 0.5411 0.8530 0.4738 0.8367 0.1982 0.7157 0.2130 0.1899 0.2172
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
6 7 6 8 6 1 6 1 7 6 16 6 6 8 7 6 6 6 6 6 6 6 6 6 6 6 6 16 6 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
12.00000 14.00307 12.00000 15.99491 12.00000 1.00783 12.00000 1.00783 14.00307 12.00000 31.97207 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 12.00000 12.00000 12.00000 31.97207 12.00000 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
11419.6225 33768.2722 38864.7331
0.99999 0.00142 0.00502 -0.00141 1.00000 -0.00242 -0.00503 0.00241 0.99998
1
0.00758 0.00256 0.00223
0.15804 0.05344 0.04644
12.74 14.81 37.13 41.53 50.00 60.71 76.21 87.53 95.67 111.70 118.70 140.77 157.63 178.66 185.49 213.27 222.89 258.24 268.37 320.40 332.14 349.90 371.05 404.26 417.96 468.47 468.64 503.52 513.19 553.07 604.68 614.64 632.45 642.32 659.91 668.20 683.00 706.69 711.90 726.14 760.72 799.46 800.96 828.90 841.74 912.64 915.85 952.44 966.84 972.00 989.14 996.72 1009.17 1036.48 1047.66 1102.21 1109.23 1125.08 1154.06 1167.39 1189.51 1209.59 1226.27 1230.16 1242.78 1254.62 1288.30 1291.48 1336.59 1361.50 1375.38 1409.18 1423.87 1426.61 1468.77 1483.85 1486.09 1503.80 1517.07 1530.32 1540.70 1552.92 1562.47 1572.34 1575.52 1579.54 1590.29 1607.68 1613.81 1624.76 1626.61 1631.96 1647.46 1653.66 1695.08 1697.16 1704.76 1727.07 1744.74 1749.51 1751.37 1761.35 1802.92 1814.55 1840.58 1847.44 1861.90 1870.00 1877.70 1886.36 1893.93 1912.63 1917.54 1918.32 1952.91 1988.17 2004.54 2014.03 2039.10 2046.65 2057.61 2062.29 2094.14 2097.73 2110.05 2123.84 2166.50 2171.82 2196.46 2198.77 2291.62 2309.97 2325.44 2326.98 2330.56 2337.34 2357.28 2379.56 2389.23 2390.34 2405.66 2407.42 2550.22 2567.95 2575.03 2595.52 2600.64 2603.05 2674.17 2714.15 2803.60 2834.44 4570.93 4588.31 4640.27 4674.71 4678.54 4700.46 4711.86 4746.61 4774.65 4822.59 4823.17 4833.39 4838.12 4840.35 4848.60 4849.99 4860.70 4861.83 4868.12 4874.25 4877.19 4878.08 4882.48 4885.73 4895.67
0.517782
0.546698
0.547642
0.452430
-2220.340256
-2220.311340
-2220.310395
-2220.405607
3.193426D-04
MUNgauss
RevisionA2.0
retrievium
31-Jul-2020
DUDE CN1C(=O)[C@H]2[C@@H](N=C1SCC(=O)N(c3ccccc3)c4ccccc4)SC5=C2CCc6c5cccc6 C02432213
RHF
6-31G(d)
(6D,10F)
C1
511.138821
|X|Y|Z|
68.042486 43.558438 128.357734
72.458861
33
|36.858105|
|13.007943|53.358707|
|7.809670|18.837301|36.858105|
|6.997375|11.505284|15.932210|73.516695|
|4.991998|10.517228|12.574130|14.333337|36.858105|
|4.253933|7.970756|9.153063|13.567729|17.541449|0.500000|
|4.475040|9.242860|7.485969|9.335464|12.415032|0.244460|36.858105|
|4.079884|7.817955|6.263649|8.471588|8.743221|0.223884|17.599735|0.500000|
|5.185475|10.970915|6.710638|8.402037|7.634500|0.156883|13.236842|0.257164|53.358707|
|7.614503|18.517232|7.920663|9.650747|6.884389|0.143030|8.149225|0.181726|20.712825|36.858105|
|6.508061|9.703394|4.800729|6.890763|4.215253|0.096711|4.765756|0.117719|9.826169|10.714534|388.023441|
|4.100633|6.420133|3.719564|5.438777|3.675338|0.086416|4.554904|0.114955|9.340522|6.987679|74.755490|36.858105|
|3.395057|4.897011|2.937025|4.496127|2.857450|0.069426|3.340177|0.086824|6.040163|4.646121|50.040383|12.524754|36.858105|
|3.476493|4.738920|2.817029|4.397996|2.654242|0.064887|2.973940|0.077369|5.220423|4.246288|48.299727|8.023678|15.921487|73.516695|
|2.758379|4.008795|2.513934|3.902784|2.517473|0.062377|2.962971|0.078543|5.073408|3.677971|33.932973|7.755180|13.896440|15.037424|53.358707|
|2.555755|3.837284|2.476520|3.824707|2.570775|0.064151|3.122201|0.083717|5.218539|3.542877|29.348039|6.729035|7.723457|9.500444|18.084147|36.858105|
|2.370318|3.542826|2.321329|3.618377|2.416939|0.061530|2.947035|0.082007|4.747652|3.194868|25.309477|5.210715|5.562986|7.572606|10.634853|13.724001|36.858105|
|2.153021|3.257419|2.196824|3.442012|2.344565|0.060554|2.874661|0.081195|4.415033|2.884399|21.467087|4.136288|4.093262|5.873721|6.992027|7.932947|13.765715|36.858105|
|2.091185|3.209451|2.201629|3.441863|2.406206|0.062013|2.958438|0.082056|4.446039|2.837966|20.493394|3.909869|3.735689|5.404418|6.159467|6.862476|7.933520|13.739308|36.858105|
|2.214137|3.421511|2.331385|3.616187|2.556332|0.064665|3.133708|0.083723|4.822093|3.071518|22.454867|4.439781|4.220364|5.987394|6.972315|7.930860|6.877472|7.946698|13.761605|36.858105|
|2.450521|3.752872|2.479205|3.818859|2.647791|0.065784|3.223215|0.084486|5.256463|3.450375|26.946033|5.852338|5.894455|7.821531|10.578535|13.741775|7.939088|6.879461|7.935217|13.744439|36.858105|
|2.386221|3.363357|2.144319|3.404722|2.126486|0.053528|2.425816|0.064946|3.980635|2.937900|26.476757|5.021808|7.855935|12.398050|18.056546|7.771670|6.061515|4.319410|3.792972|4.123413|5.562188|36.858105|
|2.099732|2.967484|1.932436|3.095174|1.938507|0.049085|2.184854|0.058231|3.490538|2.544900|21.924817|3.982010|5.441926|8.938963|10.632718|6.274282|5.002468|3.938332|3.660250|4.081513|5.319768|13.752381|36.858105|
|1.867889|2.600119|1.710474|2.777061|1.705520|0.043637|1.890574|0.050763|2.957964|2.174582|18.413836|3.137188|4.056806|7.109518|6.988061|4.399631|3.895665|3.248009|3.018950|3.237490|3.884838|7.935542|13.749566|36.858105|
|1.840159|2.522212|1.653651|2.702786|1.629238|0.041900|1.793761|0.048574|2.798829|2.084453|17.771827|2.925267|3.772453|6.892612|6.156193|3.800172|3.550511|2.954643|2.672837|2.775564|3.255812|6.861587|7.934165|13.763469|36.858105|
|2.025177|2.753604|1.781493|2.902882|1.736857|0.044578|1.920858|0.052288|3.034790|2.285938|19.968679|3.274333|4.362579|8.170066|6.976690|4.071879|3.876602|3.105901|2.723511|2.789444|3.310974|7.942128|6.887538|7.956671|13.744254|36.858105|
|2.329607|3.200222|2.035710|3.270895|1.984110|0.050422|2.231266|0.060557|3.617088|2.727005|24.676048|4.270081|6.243546|11.354083|10.575760|5.418353|4.967246|3.695607|3.167742|3.276549|4.070731|13.734156|7.942556|6.879113|7.927673|13.768407|36.858105|
|3.242118|5.869178|4.710850|6.732068|7.115545|0.170349|10.411505|0.221778|9.646704|5.030152|26.038086|3.882035|3.000542|4.697844|3.806203|3.071065|2.876940|2.929298|3.204767|3.477504|3.385746|2.313128|2.149461|1.858949|1.732764|1.815765|2.082832|388.023441|
|3.403626|6.104735|5.231108|7.653183|7.987227|0.180777|7.429981|0.153110|7.799114|4.761865|24.939354|3.437853|2.745000|4.454223|3.410300|2.634253|2.414228|2.398050|2.593293|2.870059|2.894634|2.119742|1.993447|1.743261|1.627374|1.694609|1.920714|76.241933|36.858105|
|4.124808|7.704939|7.526345|10.701122|12.532223|0.248426|7.766464|0.158024|8.047396|5.383241|26.615795|3.385710|2.703441|4.484296|3.279969|2.464832|2.271493|2.216627|2.331342|2.540215|2.620973|2.053177|1.909617|1.681712|1.588833|1.669393|1.890702|51.781098|14.382291|36.858105|
|3.893486|6.526945|6.179277|10.414148|7.099487|0.170816|4.901231|0.111164|5.798840|4.259530|23.212927|2.876520|2.400484|4.093662|2.914504|2.147383|1.975000|1.916085|2.004508|2.184195|2.270805|1.866900|1.754437|1.565065|1.484453|1.551407|1.734295|33.326968|7.704246|12.627116|36.858105|
|2.968979|4.745794|4.183302|7.233616|4.909987|0.128950|3.875998|0.091850|4.609659|3.274585|18.949416|2.466005|2.113223|3.595084|2.629500|1.961098|1.811374|1.783324|1.892123|2.063655|2.105950|1.706423|1.630519|1.465060|1.382678|1.428616|1.579900|29.760443|6.758658|7.648470|12.444926|36.858105|
|2.694346|4.336975|3.610590|5.951010|4.373002|0.111822|3.836745|0.090205|4.652330|3.184956|18.842727|2.566011|2.201546|3.692611|2.778100|2.102821|1.923305|1.909971|2.068570|2.295763|2.317404|1.794659|1.733547|1.547808|1.443492|1.478773|1.637280|32.963001|7.750446|6.674770|7.509518|12.574956|36.858105|
|2.824957|4.721670|3.865190|6.046916|5.019915|0.123834|4.761531|0.108290|5.650558|3.651527|21.047803|2.968708|2.479743|4.064348|3.141724|2.426233|2.207143|2.207999|2.428824|2.728819|2.724821|1.990504|1.913786|1.685820|1.561291|1.602730|1.793805|47.312618|12.913955|7.752994|6.553457|7.575084|13.593973|36.858105|
|2.463212|4.016040|3.140146|4.942278|3.898288|0.098071|4.031715|0.095404|5.032715|3.214602|19.497129|2.896142|2.468042|3.998490|3.210462|2.531575|2.290547|2.327144|2.634408|3.019684|2.938724|2.040486|1.994295|1.751626|1.602634|1.626895|1.814820|41.843789|7.576079|5.137442|4.463649|5.022934|7.895017|13.724550|36.858105|
|2.148988|3.384202|2.621511|4.248216|3.095765|0.079736|3.125493|0.076371|4.007342|2.656393|16.776375|2.479150|2.189384|3.600860|2.881037|2.250391|2.041979|2.076225|2.345740|2.677170|2.603637|1.873182|1.861861|1.656733|1.512981|1.519555|1.672291|29.340067|5.040625|3.925773|3.735017|4.428468|6.833105|7.908684|13.743437|36.858105|
|2.090958|3.236354|2.539035|4.215195|2.926464|0.076277|2.818953|0.069244|3.605786|2.462656|15.613735|2.233628|1.993922|3.339240|2.597290|1.988929|1.814145|1.825980|2.020616|2.270015|2.246427|1.709839|1.697337|1.527356|1.406826|1.414410|1.545349|24.781882|4.480054|3.764056|3.887700|4.999814|7.900062|6.857009|7.953537|13.782327|36.858105|
|2.298669|3.572702|2.879020|4.840032|3.321553|0.086677|3.036536|0.073715|3.813165|2.642934|16.373818|2.265934|1.999663|3.376673|2.559943|1.936179|1.771435|1.766284|1.922845|2.137989|2.146015|1.679769|1.646576|1.482887|1.378368|1.398176|1.531998|25.786811|5.106360|4.504470|5.052235|7.521333|13.770357|7.936171|6.894860|7.945008|13.724072|36.858105|
|17.607575|12.301805|6.135566|9.994328|4.344317|0.102344|3.948580|0.098025|6.352001|6.651519|47.701178|4.127028|3.523332|6.615776|3.839959|2.561467|2.330001|2.099553|2.050354|2.201709|2.470269|2.460373|2.176774|1.936979|1.902765|2.085000|2.391596|21.620756|3.278327|3.899518|3.832838|2.957910|2.709885|2.807098|2.465347|2.175747|2.130729|2.339746|0.500000|
|17.630518|12.346005|5.965787|9.603127|4.255512|0.104102|4.099231|0.108563|6.611544|6.887498|47.937193|4.224583|3.567278|6.568105|3.920238|2.637204|2.479600|2.226112|2.121510|2.216746|2.464589|2.501073|2.164567|1.930087|1.924518|2.150892|2.489674|21.318053|3.006903|3.495013|3.237761|2.572190|2.382986|2.523411|2.252088|1.976480|1.908000|2.064417|0.299812|0.500000|
|17.720234|12.578121|7.765830|15.182793|4.806904|0.119698|4.046380|0.104653|5.877168|5.675644|33.899134|3.349543|2.849728|5.176753|3.251735|2.245048|2.109411|1.945967|1.899470|1.995783|2.171556|2.103596|1.877362|1.690262|1.669758|1.823936|2.064755|21.378982|3.221479|3.986709|3.929323|2.993382|2.636492|2.699803|2.331984|2.053592|2.025964|2.253204|0.300876|0.300709|0.500000|
|3.797125|6.164767|3.731776|5.419005|3.864236|0.089543|4.854187|0.117274|9.826393|6.642639|56.554261|17.660992|8.819717|11.108587|9.228401|6.614733|4.899608|4.112562|4.156715|5.054510|6.781107|4.561903|3.879055|3.041253|2.757725|2.976164|3.742851|31.592070|3.934659|3.725757|3.116915|2.696006|2.883349|3.425860|3.398880|2.858526|2.525122|2.535662|0.107431|0.103860|0.088000|0.500000|
|3.857240|6.161797|3.671487|5.361694|3.717027|0.088998|4.857139|0.128939|9.821400|6.636373|56.379919|17.659845|8.815260|10.857163|9.568008|7.068857|6.096290|4.821768|4.374152|4.692421|5.829494|4.674909|3.708000|2.968812|2.801613|3.157767|4.095927|28.870458|3.379830|3.302303|2.748946|2.371596|2.459935|2.869518|2.807031|2.387656|2.139313|2.166074|0.103131|0.112843|0.089283|0.305395|0.500000|
|2.361873|3.458622|2.249275|3.536144|2.295755|0.058842|2.754335|0.077609|4.425090|3.067806|24.837160|4.835852|5.397546|7.686302|9.820095|8.935115|17.724739|8.899049|5.638784|4.954948|5.653025|6.182811|4.803991|3.906072|3.757399|4.318027|5.651734|18.538727|2.222190|2.130357|1.870120|1.706591|1.787363|2.023391|2.069794|1.856527|1.671756|1.646622|0.064249|0.069847|0.058442|0.119588|0.157489|0.500000|
|2.015205|3.022764|2.058577|3.258318|2.189063|0.057369|2.652612|0.076452|3.973059|2.619985|19.235126|3.509653|3.470684|5.166016|5.675847|5.646773|8.935253|17.721118|8.907171|5.648449|4.955658|3.697471|3.389059|2.922169|2.735813|2.890211|3.343110|19.043237|2.200030|2.051738|1.783529|1.665396|1.768257|2.024391|2.117926|1.902309|1.687878|1.638988|0.054196|0.058224|0.051082|0.095257|0.113711|0.214836|0.500000|
|1.927275|2.955652|2.065808|3.258362|2.280512|0.059632|2.772745|0.077754|4.013915|2.559043|18.025486|3.269375|3.096413|4.622110|4.906575|4.946895|5.644315|8.908565|17.721952|8.916799|5.644328|3.139701|3.083709|2.638185|2.364656|2.389659|2.706819|21.911875|2.486275|2.220697|1.915490|1.831658|2.008373|2.352559|2.575166|2.312577|1.987304|1.879092|0.052285|0.054080|0.049187|0.096533|0.100687|0.124000|0.214667|0.500000|
|2.106829|3.266392|2.266749|3.534107|2.521576|0.064004|3.042996|0.080314|4.536885|2.882086|20.542647|3.851278|3.611410|5.306528|5.658905|5.647187|4.954876|5.647328|8.912995|17.724307|8.929614|3.484095|3.555179|2.909175|2.494654|2.470382|2.829983|25.261217|2.971773|2.571890|2.221098|2.137333|2.427391|2.910662|3.341316|2.989434|2.478969|2.286656|0.058423|0.057847|0.053214|0.124900|0.109868|0.107567|0.124106|0.214759|0.500000|
|2.507120|3.826619|2.522186|3.887571|2.680311|0.065895|3.188089|0.081422|5.225956|3.501162|27.763733|5.841178|5.960002|8.157853|9.725292|8.931146|5.649551|4.955493|5.642065|8.900025|17.718363|5.323601|5.330503|3.884796|3.202107|3.202910|3.876920|24.023996|3.015581|2.722767|2.388249|2.220356|2.469884|2.897108|3.149442|2.811758|2.422057|2.301138|0.071472|0.069050|0.061563|0.202992|0.147137|0.124393|0.107572|0.124060|0.215033|0.500000|
|2.078507|2.981104|1.958623|3.125125|1.992104|0.050290|2.253788|0.059548|3.583390|2.570602|21.628820|3.995225|5.143290|8.127210|9.794557|6.566570|4.939293|4.061910|3.995912|4.725555|6.327177|8.930558|17.734243|8.912994|5.645347|4.960865|5.651054|16.145097|2.106245|1.989547|1.822865|1.707020|1.839100|2.044833|2.163499|2.026070|1.828594|1.754960|0.059916|0.058738|0.051722|0.113651|0.102567|0.123387|0.094862|0.092928|0.115782|0.185817|0.500000|
|1.721266|2.401165|1.597417|2.606244|1.601951|0.041148|1.763678|0.047287|2.721721|1.990020|16.487979|2.763103|3.416600|5.972918|5.675071|3.786507|3.390186|2.956572|2.830538|3.050600|3.540849|5.649961|8.934155|17.717936|8.911879|5.650515|4.955241|12.507367|1.660758|1.594628|1.492933|1.411170|1.498117|1.624840|1.701192|1.626784|1.501755|1.448229|0.049626|0.049010|0.043595|0.076007|0.072802|0.092522|0.074484|0.069965|0.078043|0.099878|0.215481|0.500000|
|1.682985|2.294258|1.517111|2.499223|1.493397|0.038639|1.629205|0.044240|2.509350|1.870514|15.684040|2.514465|3.121834|5.746026|4.904337|3.145534|3.002536|2.585646|2.365606|2.434469|2.775890|4.946165|5.642705|8.911858|17.718560|8.905958|5.641207|11.228528|1.492289|1.460074|1.373822|1.286662|1.339949|1.439211|1.476771|1.404289|1.313172|1.286336|0.048313|0.048799|0.042789|0.066361|0.067286|0.088043|0.067682|0.059189|0.061736|0.076152|0.124107|0.214575|0.500000|
|1.955798|2.626519|1.703856|2.798562|1.648645|0.042574|1.807701|0.049528|2.829854|2.147601|18.588983|2.933495|3.750914|7.162980|5.662476|3.426044|3.367040|2.770851|2.428518|2.450922|2.836904|5.652615|4.959650|5.652141|8.908941|17.718416|8.944226|12.051421|1.587458|1.575792|1.471771|1.354356|1.391147|1.498137|1.510894|1.413634|1.324171|1.315306|0.055733|0.058145|0.049251|0.073677|0.079464|0.105771|0.073259|0.060092|0.060888|0.076172|0.107660|0.124126|0.214587|0.500000|
|2.534927|3.447468|2.164620|3.472682|2.083597|0.052951|2.347370|0.064206|3.840250|2.938955|27.155129|4.566382|6.552095|12.274490|9.721268|5.087910|4.868819|3.617657|3.053204|3.105459|3.795583|8.928653|5.653561|4.957814|5.641932|8.915201|17.750192|15.198320|1.962360|1.953053|1.784484|1.609071|1.651173|1.808060|1.807560|1.652939|1.532421|1.532397|0.071658|0.076777|0.061988|0.106241|0.124174|0.161599|0.092394|0.072882|0.074544|0.099511|0.124355|0.107607|0.124075|0.215511|0.500000|
|4.211946|6.829658|5.892499|9.819174|5.967446|0.137863|4.477803|0.101415|5.770689|4.451084|25.187672|3.039072|2.553419|4.410368|3.056050|2.213038|2.006353|1.920275|2.000872|2.204375|2.335715|1.959612|1.841292|1.639634|1.553226|1.623093|1.816747|29.759527|6.356810|8.913287|17.483606|8.800299|6.536543|5.776077|4.205633|3.611273|3.776372|4.795841|0.120949|0.095285|0.115826|0.091729|0.078603|0.052844|0.049350|0.052615|0.062041|0.069234|0.053131|0.043394|0.039863|0.042687|0.051839|0.500000|
|4.025106|6.510968|6.585016|12.713811|6.788909|0.179133|4.486014|0.106486|5.275333|3.988276|21.856538|2.652293|2.238116|3.856270|2.716675|1.990145|1.853354|1.796561|1.857382|1.994072|2.070929|1.755572|1.643131|1.477074|1.413468|1.483762|1.651513|28.705230|5.755258|8.896171|17.590168|8.837381|5.510851|4.887814|3.608791|3.116195|3.259061|4.111962|0.107500|0.092300|0.118773|0.077809|0.071154|0.049262|0.046878|0.049446|0.055854|0.059865|0.047016|0.039091|0.036471|0.039373|0.047499|0.303922|0.500000|
|2.784332|4.272309|3.657514|6.540321|3.996886|0.105787|3.240941|0.078426|4.001987|2.917707|17.511727|2.261441|1.976792|3.406293|2.461738|1.817531|1.677440|1.644191|1.736141|1.891929|1.941903|1.616542|1.552680|1.405475|1.329641|1.369629|1.503926|24.203440|4.962991|5.558717|8.822591|17.565255|8.881704|5.627079|4.194065|3.965238|4.719059|7.162333|0.078429|0.067137|0.078801|0.068076|0.059970|0.044127|0.042753|0.046669|0.054363|0.057127|0.045055|0.037730|0.034510|0.036164|0.042455|0.217862|0.207603|0.500000|
|2.753131|4.384043|3.946250|6.988761|4.742079|0.133941|3.734438|0.091281|4.294226|3.010725|17.352821|2.277968|1.958863|3.323882|2.459532|1.848665|1.731295|1.720458|1.822821|1.960377|1.974987|1.602511|1.530531|1.381531|1.308914|1.353551|1.492094|28.897948|6.075983|6.732891|8.894417|17.497333|8.965707|6.427367|4.532783|4.027817|4.470614|6.268551|0.074681|0.067195|0.078156|0.068413|0.061872|0.045446|0.044998|0.049457|0.056353|0.057094|0.044370|0.036992|0.033928|0.035772|0.042306|0.174200|0.221070|0.303284|0.500000|
|2.450375|4.024524|3.081608|4.774644|3.847134|0.096433|4.276774|0.102134|5.407699|3.333437|20.312588|3.146666|2.655457|4.216631|3.505642|2.838774|2.565342|2.644102|3.068692|3.570534|3.380326|2.199446|2.148259|1.867768|1.697934|1.723461|1.935529|47.979779|6.953271|4.721779|3.896977|4.096735|5.624175|8.915510|17.727180|8.931277|5.658178|4.964173|0.067641|0.063096|0.063715|0.104321|0.085894|0.063408|0.066189|0.083524|0.112243|0.099666|0.065221|0.050274|0.043246|0.044228|0.053414|0.102868|0.090098|0.096558|0.105607|0.500000|
|1.967795|3.062766|2.335074|3.793633|2.713827|0.070389|2.806185|0.069867|3.661685|2.427676|15.692671|2.369050|2.128193|3.488904|2.850713|2.249197|2.044182|2.098977|2.404432|2.758060|2.636214|1.868513|1.880920|1.678117|1.522401|1.516276|1.660104|25.998970|4.099259|3.285404|3.102270|3.543023|4.931297|5.635550|8.919703|17.717828|8.913740|5.644395|0.055386|0.050876|0.052085|0.075740|0.063624|0.051358|0.053380|0.066447|0.087440|0.079087|0.057324|0.046104|0.039320|0.039077|0.045245|0.084275|0.073868|0.090264|0.091550|0.215731|0.500000|
|1.889635|2.872519|2.232792|3.751489|2.515928|0.066240|2.433160|0.060732|3.150763|2.176605|14.084162|2.017989|1.833676|3.092226|2.406878|1.836649|1.681685|1.694538|1.870688|2.090565|2.065929|1.604805|1.606771|1.458699|1.343993|1.343285|1.455468|20.795009|3.575893|3.118397|3.260220|4.080113|5.633915|4.943488|5.649179|8.916974|17.714477|8.910861|0.053689|0.048242|0.051047|0.062739|0.053702|0.043205|0.043698|0.051322|0.063453|0.061824|0.048077|0.040093|0.035022|0.034993|0.039937|0.089203|0.078354|0.112143|0.103982|0.124284|0.214523|0.500000|
|2.180185|3.315741|2.675459|4.610955|2.990182|0.079205|2.689470|0.066246|3.401969|2.405750|15.098365|2.059735|1.840915|3.144138|2.354078|1.764031|1.622102|1.611791|1.737835|1.915004|1.931474|1.560967|1.532053|1.391550|1.300548|1.318571|1.435456|21.853896|4.153641|3.915789|4.643232|6.970417|8.944608|5.642014|4.962000|5.652170|8.919068|17.700193|0.061907|0.054386|0.060090|0.063084|0.054661|0.042210|0.041786|0.047211|0.056438|0.057353|0.045098|0.037823|0.033869|0.034611|0.039925|0.124362|0.109980|0.216910|0.166415|0.107691|0.124172|0.215480|0.500000|
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