Version2.4
2021-05-08T21:41:50Z
10.1021/jm300687e
Gaussian16
RevisionB.01
SBUNGAY
09-Sep-2019
#N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2)
DUDE CCCc1cc(no1)[C@H]2CCC[NH+]2Cc3c[nH]nc3c4cccs4 C15866874
RHF
6-31G(d)
(6D,7F)
CCCc1cc(no1)[C@H]2CCC[NH+]2Cc3c[nH]nc3c4cccs4
C01[X(C18H23N4O1S1)]
135
C1
410
CCCc1onc(c1)[C@H]1CCC[NH+]1Cc1c[nH]nc1c1cccs1
CCCc1onc(c1)[C@H]1CCC[NH+]1Cc1c[nH]nc1c1cccs1
CCCc1onc(c1)[C@H]2CCC[NH+]2Cc3c[nH]nc3c4sccc4
InChIKey=UMWYAICNZDTUSV-MRXNPFEDSA-O
InChI=1S/C18H22N4OS/c1-2-5-14-10-15(21-23-14)16-6-3-8-22(16)12-13-11-19-20-18(13)17-7-4-9-24-17/h4,7,9-11,16H,2-3,5-6,8,12H2,1H3,(H,19,20)/p+1/t16-/m1/s1
InChI=1/C18H22N4OS/c1-2-5-14-10-15(21-23-14)16-6-3-8-22(16)12-13-11-19-20-18(13)17-7-4-9-24-17/h4,7,9-11,16H,2-3,5-6,8,12H2,1H3,(H,19,20)/p+1/t16-/m1/s1/fC18H23N4OS/h19,22H/q+1
CCCc1cc(no1)[C@H]2CCC[NH+]2Cc3c[nH]nc3c4cccs4
C01[X(C18H23N4O1S1)]
135
C01
410
CCCc1onc(c1)[C@H]1CCC[NH+]1Cc1c[nH]nc1c1cccs1
CCCC1=[CH][C]([N]O1)[C@H]1CCC[NH]1C[C]1[CH][NH][N][C]1C1=[CH][CH]=CS1
CCCC1=C[C]([N]O1)[C@H]2CCC[NH]2C[C]3[CH]N[N][C]3c4sccc4
InChIKey=IGZWOIXXNUPQLG-MRXNPFEDSA-N
InChI=1S/C18H23N4OS/c1-2-5-14-10-15(21-23-14)16-6-3-8-22(16)12-13-11-19-20-18(13)17-7-4-9-24-17/h4,7,9-11,16,22H,2-3,5-6,8,12H2,1H3,(H,19,20)/t16-/m1/s1
InChI=1/C18H23N4OS/c1-2-5-14-10-15(21-23-14)16-6-3-8-22(16)12-13-11-19-20-18(13)17-7-4-9-24-17/h4,7,9-11,16,22H,2-3,5-6,8,12H2,1H3,(H,19,20)/t16-/m1/s1/f/h19H
2213.8648990908
-1384.909857
1-A
10425.8371
91
319
410
|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|
-92.06490 -20.77086 -15.82534 -15.76260 -15.74350 -15.69973 -11.44661 -11.43667 -11.42929 -11.42424 -11.41377 -11.40412 -11.38439 -11.37894 -11.36998 -11.36177 -11.35759 -11.35231 -11.34660 -11.33872 -11.32911 -11.32416 -11.31608 -11.29195 -9.07565 -6.75836 -6.75739 -6.75571 -1.64083 -1.51368 -1.47497 -1.31554 -1.27798 -1.24578 -1.23100 -1.21752 -1.20017 -1.16575 -1.14900 -1.10325 -1.08620 -1.07620 -1.04714 -1.01461 -0.98258 -0.95495 -0.94660 -0.93534 -0.91910 -0.90584 -0.87742 -0.85647 -0.84756 -0.83833 -0.81805 -0.81367 -0.79757 -0.78674 -0.77890 -0.76053 -0.74918 -0.74749 -0.73636 -0.72584 -0.71596 -0.70862 -0.69402 -0.68775 -0.67880 -0.66821 -0.66228 -0.66103 -0.65551 -0.64554 -0.63973 -0.63812 -0.63106 -0.62496 -0.61364 -0.59965 -0.58484 -0.57792 -0.56805 -0.56781 -0.56650 -0.53931 -0.49747 -0.47284 -0.47261 -0.43672 -0.40802
|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|
0.02080 0.02785 0.03729 0.06894 0.07280 0.09341 0.10433 0.11669 0.12579 0.13217 0.13704 0.14076 0.14521 0.14878 0.15194 0.15809 0.16918 0.17598 0.18240 0.18590 0.19345 0.19975 0.20264 0.20555 0.20848 0.21716 0.22268 0.22457 0.23708 0.24054 0.24574 0.24648 0.25737 0.26329 0.26678 0.28319 0.29052 0.29533 0.30405 0.31267 0.31428 0.32775 0.32986 0.34462 0.34967 0.35250 0.37363 0.38672 0.39957 0.41426 0.42599 0.44161 0.47141 0.48587 0.50069 0.52628 0.53439 0.53899 0.54774 0.55984 0.57182 0.58819 0.59364 0.60397 0.61993 0.62016 0.62951 0.64270 0.64836 0.65903 0.66366 0.66771 0.67720 0.68198 0.68829 0.69659 0.70607 0.71155 0.71668 0.72098 0.73335 0.73840 0.75016 0.76244 0.76745 0.77281 0.77630 0.79225 0.79273 0.79505 0.80502 0.80948 0.81969 0.82423 0.83907 0.84276 0.84868 0.85961 0.87136 0.88344 0.89132 0.89763 0.90669 0.91664 0.92455 0.93084 0.94693 0.95008 0.95927 0.96563 0.97106 0.97702 0.98124 0.98516 0.99202 0.99911 1.00627 1.00794 1.01220 1.01903 1.02353 1.02606 1.03059 1.03335 1.04463 1.05236 1.05707 1.06280 1.06448 1.06890 1.08151 1.08469 1.09478 1.10110 1.10452 1.10870 1.10961 1.11657 1.12012 1.12865 1.12971 1.14222 1.15163 1.16490 1.17535 1.18013 1.19511 1.20035 1.21085 1.21696 1.23070 1.23950 1.25348 1.27241 1.27722 1.28326 1.29811 1.34159 1.35032 1.36593 1.36699 1.41215 1.43785 1.45266 1.47592 1.50468 1.50750 1.52492 1.53197 1.53338 1.54505 1.55820 1.56614 1.57438 1.58102 1.59425 1.60069 1.61687 1.61892 1.63845 1.65692 1.66246 1.68426 1.70317 1.71009 1.72533 1.73334 1.74548 1.77407 1.79524 1.80599 1.82430 1.85400 1.87007 1.88474 1.90826 1.93083 1.93873 1.95646 1.97233 1.97822 1.98516 2.01191 2.02020 2.02926 2.05061 2.06864 2.07168 2.07854 2.08336 2.10152 2.11389 2.12864 2.14231 2.15138 2.16320 2.17476 2.19104 2.19847 2.20557 2.21219 2.21538 2.24098 2.24292 2.24655 2.25578 2.26849 2.28323 2.29914 2.31383 2.31868 2.36346 2.38596 2.38947 2.41365 2.42036 2.44733 2.45183 2.46426 2.47465 2.47543 2.48789 2.49025 2.49585 2.50473 2.51026 2.52377 2.53024 2.54321 2.55837 2.57360 2.58003 2.59004 2.60587 2.61510 2.62878 2.64289 2.65077 2.65685 2.67521 2.69370 2.70512 2.72841 2.75075 2.77150 2.77799 2.78627 2.81092 2.84063 2.84804 2.85397 2.87221 2.88213 2.88988 2.90632 2.92366 2.93247 2.96137 2.97251 3.00799 3.02002 3.04022 3.06431 3.08046 3.09231 3.10194 3.13973 3.18378 3.28337 3.33698 3.36570 3.41015 3.43998 3.45537 3.48627 4.16091 4.19827 4.27366 4.33584 4.38215 4.42922 4.44192 4.46730 4.47638 4.48473 4.51698 4.56568 4.57908 4.59790 4.66604 4.70173 4.72231 4.73145 4.80507 4.80816 4.85340 4.92041 4.97096 4.99034
11.66869
-1.2154 8.3096 3.2742
9.0137
|XX|YY|ZZ|XY|XZ|YZ|
-84.4915 -102.8085 -145.6151 -15.3204 1.1223 -0.3938
|XX|YY|ZZ|XY|XZ|YZ|
26.4802 8.1632 -34.6434 -15.3204 1.1223 -0.3938
|XXX|YYY|ZZZ|XYY|XXY|XXZ|XZZ|YZZ|YYZ|XYZ|
-24.2774 20.7593 1.6622 -36.2044 64.2211 17.4684 9.5569 26.5843 7.8004 20.7662
|XXXX|YYYY|ZZZZ|XXXY|XXXZ|YYYX|YYYZ|ZZZX|ZZZY|XXYY|XXZZ|YYZZ|XXYZ|YYXZ|ZZXY|
-7312.7534 -3484.6292 -483.1046 -521.2681 38.2822 15.8233 -59.1630 3.7059 4.4559 -2002.6668 -1648.3664 -767.8085 -38.7870 -43.9572 -14.6047
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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
|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|
8.7442 15.8126 18.0665 38.5368 55.6091 57.0179 75.3670 88.2992 97.3123 118.9817 133.7697 145.8815 170.3510 208.7050 241.3588 259.9539 264.2243 288.0203 307.1503 344.3302 365.7580 391.1169 398.9947 425.9424 461.7188 488.8521 546.7222 562.0914 616.7549 628.5345 639.7830 693.1786 699.4183 722.4752 733.6277 766.4764 800.4761 802.4135 806.2675 813.1339 816.0509 846.2749 853.0606 897.9562 908.5718 915.9851 945.6259 952.1525 967.1783 973.4799 984.9956 994.5781 998.0605 1012.9181 1022.8351 1053.9683 1061.1053 1066.2754 1079.4306 1097.2283 1105.8783 1120.8658 1126.7816 1136.1850 1149.4100 1185.2895 1196.0860 1211.7571 1214.5299 1216.4299 1222.1234 1255.6480 1261.9676 1289.9958 1329.2499 1349.9608 1355.2645 1373.6984 1386.7399 1390.9315 1422.2915 1435.0072 1441.5741 1448.4459 1452.5830 1470.2010 1481.5418 1499.1655 1508.7557 1522.3397 1529.8187 1532.9272 1547.6407 1570.2401 1571.2622 1579.1164 1601.0679 1621.9756 1629.8439 1635.8573 1637.7342 1640.5345 1642.6329 1644.2971 1653.4159 1659.1603 1662.7893 1670.5795 1705.2741 1752.0736 1778.4433 1818.8415 3207.4161 3213.7521 3227.4273 3240.2067 3247.4275 3265.0503 3268.2595 3269.1687 3283.2930 3284.8326 3296.0223 3306.6156 3311.8902 3318.9718 3331.2874 3363.7328 3408.8450 3423.7334 3445.5016 3452.5822 3462.5276 3656.7701 3904.3751
6.0271 4.6885 5.3746 2.6527 4.5178 5.4068 2.5606 2.7636 4.7288 4.2290 4.5769 3.6563 4.4116 4.5951 4.0014 1.1885 2.5100 3.2732 2.8257 3.0271 5.5176 4.7132 4.0529 3.3765 4.4186 4.0596 3.4900 4.1630 2.3287 3.1240 2.1607 5.4048 5.1604 3.2318 2.0792 3.5914 2.8930 1.7828 6.4099 2.4097 1.1961 3.8705 2.7149 1.7304 2.7344 4.6258 2.0895 1.3669 1.8115 1.8748 1.4833 1.3803 2.1663 2.9209 5.1510 2.6478 2.1217 1.6249 3.3137 4.7309 3.1976 2.9888 1.7582 1.9178 3.8188 2.1413 1.9194 2.1335 1.8858 1.1630 2.3301 1.8079 1.6834 1.3945 1.4497 1.9649 2.8851 1.5688 1.4911 1.4057 1.5011 1.3515 1.4148 1.1746 2.1516 1.3716 1.5093 1.9444 1.3874 1.3767 2.5775 1.4861 1.5782 1.4578 1.3117 1.2603 4.9651 1.1366 1.7319 1.1572 1.0495 1.1389 1.0453 1.1389 1.0968 2.4717 1.1265 5.4348 7.7440 4.2092 6.4705 8.1060 1.0376 1.0641 1.0620 1.0699 1.1020 1.0624 1.0620 1.1041 1.1027 1.1042 1.0660 1.0884 1.0993 1.1042 1.1096 1.1115 1.0913 1.0967 1.1009 1.1001 1.1009 1.0788 1.0839
0.0003 0.0007 0.0010 0.0023 0.0082 0.0104 0.0086 0.0127 0.0264 0.0353 0.0483 0.0458 0.0754 0.1179 0.1373 0.0473 0.1032 0.1600 0.1571 0.2115 0.4349 0.4248 0.3801 0.3609 0.5550 0.5716 0.6146 0.7749 0.5219 0.7271 0.5211 1.5301 1.4873 0.9939 0.6593 1.2431 1.0922 0.6763 2.4550 0.9387 0.4693 1.6332 1.1640 0.8221 1.3299 2.2867 1.1009 0.7301 0.9984 1.0468 0.8479 0.8045 1.2714 1.7657 3.1751 1.7329 1.4075 1.0885 2.2748 3.3557 2.3041 2.2123 1.3152 1.4587 2.9725 1.7724 1.6179 1.8458 1.6390 1.0139 2.0505 1.6795 1.5795 1.3672 1.5091 2.1098 3.1222 1.7442 1.6894 1.6023 1.7891 1.6398 1.7323 1.4519 2.6748 1.7468 1.9519 2.5748 1.8607 1.8798 3.5541 2.0575 2.2272 2.1177 1.9080 1.8517 7.4989 1.7618 2.7105 1.8245 1.6585 1.8060 1.6618 1.8142 1.7665 4.0090 1.8350 8.9364 13.2679 7.6130 12.0577 15.7996 6.2894 6.4752 6.5173 6.6182 6.8469 6.6731 6.6838 6.9527 7.0035 7.0199 6.8233 7.0112 7.1040 7.1664 7.2551 7.4097 7.4715 7.5743 7.7001 7.7259 7.7768 8.4991 9.7348
0.0976 0.2236 0.7669 0.5878 5.9298 2.1056 0.3774 0.6851 5.4451 1.4667 3.0217 1.0850 10.2681 1.1227 2.9815 0.4185 2.0721 0.7423 1.6216 3.3129 2.3675 4.9407 1.3178 2.8812 2.1585 5.5697 5.6581 0.6754 3.9376 4.8781 75.5192 3.1483 6.2763 34.2739 21.2735 3.2491 1.4586 4.0765 1.8687 6.6961 73.4287 14.8697 13.8209 15.4283 30.8901 16.8765 13.3951 0.8092 5.1024 0.8020 7.6474 8.1417 6.3312 30.7234 5.3621 43.2733 9.2602 4.5041 9.4723 23.7849 9.0685 9.9118 2.4934 6.0714 28.2304 14.8443 49.7216 2.3790 3.1394 0.2559 6.6983 17.8126 3.8086 1.8147 9.7909 8.1563 24.9728 5.1328 2.5012 7.6008 52.3679 6.8256 0.8691 9.4485 30.9390 0.7188 1.4321 1.7582 2.4740 3.1513 31.6790 0.6816 13.8271 166.2934 52.6682 45.0303 27.3784 13.9473 15.0389 6.6856 1.3237 18.2712 5.7068 13.2645 3.4690 25.2227 8.3587 12.0763 151.9383 37.8512 11.0732 45.7733 34.4430 10.7264 25.2455 15.8217 0.1873 8.5154 7.1539 12.1269 34.6023 56.0916 7.6034 4.6994 3.1091 15.7056 4.3440 4.4123 3.8942 0.3878 0.1619 1.4047 2.0184 129.9060 214.7539
1.4037 0.4726 5.9147 0.0612 0.4817 0.8296 0.2215 0.7794 2.4493 0.8535 1.3792 1.2994 0.9568 2.3123 0.9208 0.0629 0.4602 1.1131 1.9482 0.4128 4.1318 0.5918 1.8258 1.4436 1.3156 2.2262 0.7428 2.0719 1.7716 1.3814 1.2726 3.3791 8.4199 4.5066 1.9426 1.7150 2.7495 2.6692 5.2846 0.4383 2.4645 0.6203 2.4877 2.8339 9.2622 4.7985 11.5307 1.8469 1.3333 12.7443 0.8928 1.7294 3.3954 4.4960 3.4585 2.7663 2.5281 2.1962 4.1208 9.1239 11.3921 7.5947 4.9471 8.3584 12.1837 2.4823 6.3434 3.3417 13.3107 9.2353 1.5267 2.3328 1.3679 1.9016 12.6482 5.1062 0.8385 15.1190 7.0732 4.9937 8.5217 2.5357 11.0673 19.8299 10.3958 1.0129 14.7667 18.4902 0.3185 3.9197 16.1217 3.2842 13.1733 4.2498 6.7254 12.6245 26.0115 17.5253 2.2934 16.4832 24.9585 9.7483 19.3344 11.0265 0.4686 64.7949 1.8984 143.0852 68.1696 7.2773 91.6075 2.7126 66.0224 132.6288 73.3726 83.9790 131.2108 82.5734 50.4248 3.7976 88.0894 37.2749 42.6268 72.7468 103.1258 71.4208 28.0775 32.8784 100.6949 123.0788 83.0622 133.0172 52.2324 35.2626 132.7341
0.7481 0.7325 0.7307 0.6304 0.7347 0.7417 0.7257 0.7086 0.6717 0.7436 0.7499 0.7272 0.6907 0.1721 0.5720 0.7225 0.5992 0.6927 0.5613 0.2205 0.2705 0.7263 0.3126 0.3486 0.3820 0.4845 0.2133 0.6103 0.6706 0.6180 0.4890 0.4435 0.1922 0.6788 0.4233 0.2239 0.2122 0.1342 0.7027 0.6463 0.7415 0.1791 0.7294 0.3458 0.0711 0.1505 0.0917 0.6043 0.7338 0.2879 0.3798 0.7184 0.1267 0.4884 0.2316 0.3432 0.6925 0.7159 0.5831 0.0772 0.5077 0.6343 0.7450 0.7443 0.4471 0.6928 0.4926 0.4604 0.2320 0.3330 0.2866 0.5419 0.7492 0.2354 0.7127 0.3677 0.1650 0.4280 0.7226 0.6806 0.5885 0.7421 0.5960 0.6698 0.5802 0.7327 0.5263 0.2912 0.4599 0.3758 0.6114 0.5648 0.5407 0.4192 0.6545 0.5252 0.6138 0.6612 0.7030 0.4954 0.7439 0.6994 0.7417 0.6808 0.5606 0.4747 0.5734 0.1801 0.2458 0.7406 0.2973 0.6519 0.0114 0.1318 0.0844 0.2095 0.7055 0.1732 0.0813 0.3709 0.6374 0.7191 0.2283 0.1369 0.2733 0.5938 0.7263 0.7028 0.6395 0.2427 0.3066 0.2058 0.2935 0.1121 0.2529
0.8559 0.8456 0.8444 0.7733 0.8471 0.8517 0.8411 0.8294 0.8036 0.8530 0.8571 0.8421 0.8171 0.2936 0.7277 0.8389 0.7494 0.8185 0.7190 0.3614 0.4258 0.8415 0.4763 0.5170 0.5528 0.6527 0.3516 0.7580 0.8028 0.7639 0.6568 0.6144 0.3225 0.8087 0.5948 0.3659 0.3501 0.2367 0.8254 0.7851 0.8516 0.3037 0.8435 0.5139 0.1327 0.2616 0.1681 0.7534 0.8464 0.4471 0.5505 0.8362 0.2250 0.6563 0.3761 0.5111 0.8183 0.8345 0.7366 0.1433 0.6735 0.7763 0.8539 0.8534 0.6179 0.8185 0.6600 0.6305 0.3766 0.4996 0.4455 0.7029 0.8566 0.3812 0.8323 0.5377 0.2832 0.5994 0.8390 0.8099 0.7410 0.8519 0.7469 0.8023 0.7343 0.8458 0.6897 0.4510 0.6301 0.5463 0.7588 0.7219 0.7019 0.5908 0.7912 0.6887 0.7607 0.7961 0.8256 0.6626 0.8532 0.8231 0.8517 0.8101 0.7184 0.6438 0.7289 0.3052 0.3947 0.8510 0.4584 0.7893 0.0225 0.2330 0.1556 0.3464 0.8273 0.2953 0.1504 0.5411 0.7786 0.8366 0.3718 0.2408 0.4293 0.7451 0.8414 0.8254 0.7802 0.3906 0.4693 0.3413 0.4538 0.2017 0.4037
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
6 6 6 6 6 6 7 8 6 1 6 6 6 7 1 6 6 6 7 1 7 6 6 6 6 6 16 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 12.00000 12.00000 14.00307 15.99491 12.00000 1.00783 12.00000 12.00000 12.00000 14.00307 1.00783 12.00000 12.00000 12.00000 14.00307 1.00783 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 31.97207 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
5796.8766 12991.9024 17904.1867
0.99967 -0.02552 0.00129 0.02553 0.99967 -0.00304 -0.00121 0.00307 0.99999
1
0.01494 0.00667 0.00484
0.31133 0.13891 0.10080
12.58 22.75 25.99 55.45 80.01 82.04 108.44 127.04 140.01 171.19 192.46 209.89 245.10 300.28 347.26 374.02 380.16 414.40 441.92 495.41 526.24 562.73 574.06 612.84 664.31 703.35 786.61 808.72 887.37 904.32 920.51 997.33 1006.31 1039.48 1055.53 1102.79 1151.71 1154.49 1160.04 1169.92 1174.12 1217.60 1227.36 1291.96 1307.23 1317.90 1360.54 1369.94 1391.55 1400.62 1417.19 1430.98 1435.99 1457.36 1471.63 1516.43 1526.69 1534.13 1553.06 1578.67 1591.11 1612.68 1621.19 1634.72 1653.74 1705.37 1720.90 1743.45 1747.44 1750.17 1758.36 1806.60 1815.69 1856.02 1912.49 1942.29 1949.92 1976.45 1995.21 2001.24 2046.36 2064.66 2074.10 2083.99 2089.94 2115.29 2131.61 2156.96 2170.76 2190.31 2201.07 2205.54 2226.71 2259.23 2260.70 2272.00 2303.58 2333.66 2344.98 2353.63 2356.33 2360.36 2363.38 2365.78 2378.90 2387.16 2392.38 2403.59 2453.51 2520.84 2558.78 2616.91 4614.76 4623.87 4643.55 4661.93 4672.32 4697.68 4702.30 4703.60 4723.93 4726.14 4742.24 4757.48 4765.07 4775.26 4792.98 4839.66 4904.57 4925.99 4957.31 4967.50 4981.80 5261.28 5617.52
0.427350
0.448187
0.449132
0.372001
-1384.482507
-1384.461669
-1384.460725
-1384.537856
2.586986D-04
MUNgauss
RevisionA2.1
retrievium
08-May-2021
DUDE CCCc1cc(no1)[C@H]2CCC[NH+]2Cc3c[nH]nc3c4cccs4 C15866874
RHF
6-31G(d)
(6D,10F)
C1
343.159258
|X|Y|Z|
55.422681 83.514374 19.479087
44.840707
21
|36.858105|
|12.472786|36.858105|
|7.508125|12.389507|36.858105|
|4.915880|7.540072|12.757139|36.858105|
|3.836159|5.240169|7.294333|14.111007|36.858105|
|3.195313|4.223574|5.213513|8.790799|13.396125|36.858105|
|3.329302|4.473234|5.313417|8.688540|8.523316|14.862099|53.358707|
|4.280349|6.249142|7.907228|14.360762|8.721772|9.029229|19.189933|73.516695|
|2.569116|3.197390|3.725771|5.226439|7.219406|12.668053|10.748498|9.547811|36.858105|
|2.503961|3.087848|3.503801|4.703885|6.596404|8.967780|8.155724|8.114399|17.640978|0.500000|
|2.303187|2.758915|3.283614|4.315358|5.617609|7.537027|7.737610|7.707483|12.400836|0.241431|36.858105|
|2.169365|2.572357|3.007664|3.853641|4.481854|6.068694|7.609521|7.463639|7.943920|0.159176|12.474313|36.858105|
|2.078053|2.474071|2.769909|3.521038|4.001078|5.594229|7.457873|7.066632|7.776952|0.163617|8.013243|12.514017|36.858105|
|2.322896|2.847243|3.153590|4.183296|4.951475|7.708840|9.635514|8.408657|12.518979|0.249334|7.889989|7.908363|12.586135|53.358707|
|2.495532|3.112521|3.395346|4.567050|5.079538|8.062495|12.260963|9.910048|9.267078|0.194673|6.120152|6.536845|9.246894|25.647073|0.500000|
|2.105245|2.530981|2.695292|3.389683|3.946870|5.292353|6.611445|6.536058|7.550537|0.214808|5.473939|5.160746|7.474641|17.093347|0.256621|36.858105|
|1.892510|2.230254|2.323619|2.814272|3.103596|3.941591|5.338647|5.536476|4.913978|0.133968|4.076342|4.246879|6.263777|10.224369|0.191050|12.767469|36.858105|
|1.675508|1.935340|2.023556|2.394686|2.623839|3.213118|4.328072|4.640775|3.963969|0.108115|3.618019|3.873897|5.486403|7.429790|0.136264|7.453337|13.885946|36.858105|
|1.580496|1.807416|1.859117|2.157754|2.305476|2.754045|3.811303|4.205704|3.207541|0.087422|2.935383|3.165873|4.215113|5.722381|0.112507|5.269809|8.786431|14.348017|53.358707|
|1.462279|1.654198|1.699588|1.946908|2.067684|2.425143|3.353281|3.767663|2.785747|0.076022|2.618628|2.832015|3.620232|4.769421|0.093887|4.184264|6.065801|9.104438|26.057389|0.500000|
|1.669235|1.918732|1.941397|2.248865|2.363955|2.820739|3.998942|4.442383|3.168449|0.086330|2.793057|2.984773|3.916333|5.657536|0.117805|5.156717|8.478890|8.601172|19.528730|0.263447|53.358707|
|1.872927|2.195006|2.224127|2.634891|2.795807|3.433862|4.879507|5.261532|3.894984|0.106154|3.248500|3.414198|4.629443|7.354097|0.157185|7.205642|13.318165|8.643746|12.354395|0.174458|19.912466|36.858105|
|2.047869|2.421923|2.383867|2.802222|2.892672|3.484464|5.108100|5.666301|3.680836|0.100952|2.979057|3.064286|3.897450|6.488946|0.150005|5.746726|7.264436|5.221083|7.406772|0.121251|10.798075|12.963853|36.858105|
|1.944110|2.256795|2.170765|2.472665|2.518809|2.899809|4.199173|4.888996|2.994043|0.083837|2.489570|2.523497|3.058179|4.908834|0.110081|4.248375|5.042842|4.095162|6.085867|0.106213|8.568737|7.558581|14.131258|36.858105|
|2.120628|2.462496|2.295881|2.567487|2.543857|2.852155|4.204019|5.088421|2.808029|0.078380|2.328795|2.341215|2.736371|4.401324|0.100783|3.577753|3.892669|3.216529|4.609464|0.083077|5.919255|5.088529|8.207769|13.277085|36.858105|
|2.458541|2.934532|2.700887|3.058918|2.959082|3.345811|5.122085|6.250717|3.158178|0.086508|2.559849|2.577627|2.988868|4.922173|0.117831|3.790737|3.919612|3.150598|4.346326|0.077776|5.393341|4.852643|7.672110|8.226994|14.175107|36.858105|
|2.479604|3.040847|2.954947|3.558359|3.532453|4.339111|6.907041|7.624655|4.178988|0.110223|3.243229|3.336947|4.090386|7.141380|0.187186|5.340159|5.497325|4.048751|5.351966|0.091924|6.659323|6.779479|10.966742|7.466288|7.477095|11.037578|388.023441|
|17.547892|8.770743|6.806864|4.545434|3.740083|3.041361|4.161306|6.745705|2.486786|0.068185|2.256642|2.093029|1.987315|3.013541|0.064996|2.020988|1.806232|1.609192|2.057863|0.038956|2.156500|1.771290|1.915386|1.821202|1.964751|2.240720|16.149867|0.500000|
|17.573418|8.809960|5.473432|4.071035|3.311757|2.860783|4.082604|6.617550|2.355726|0.064323|2.102184|1.993649|1.941765|2.957599|0.065001|2.004472|1.824283|1.617427|2.095130|0.039641|2.227809|1.828933|2.021388|1.948139|2.156210|2.492098|17.323606|0.301923|0.500000|
|17.550208|8.776251|6.806143|4.547060|3.532997|3.010123|4.346573|7.317701|2.436021|0.065002|2.227766|2.134711|2.027297|3.025515|0.066388|1.995587|1.810305|1.615389|2.079964|0.039424|2.189549|1.791727|1.943957|1.839633|1.994433|2.303996|16.676022|0.301402|0.301930|0.500000|
|8.847543|17.559466|8.846040|6.917561|4.801393|4.205433|6.504577|12.235490|3.186311|0.084051|2.724864|2.611531|2.556926|4.003049|0.091614|2.601086|2.326846|2.007107|2.571642|0.047922|2.760818|2.326966|2.609644|2.427423|2.689578|3.289639|24.074573|0.172826|0.212752|0.210744|0.500000|
|8.845580|17.536595|8.843425|6.911819|5.360086|4.291931|5.932799|10.022133|3.302135|0.091261|2.777873|2.536786|2.478797|3.976345|0.088101|2.658347|2.318814|1.995699|2.530975|0.047103|2.696493|2.283638|2.543084|2.386747|2.619769|3.115710|22.586923|0.210522|0.212809|0.172837|0.303331|0.500000|
|6.859105|8.789557|17.576225|9.072236|6.900146|4.696230|6.044546|10.305174|3.531129|0.094741|3.192257|2.843605|2.587463|3.978112|0.084952|2.542622|2.181099|1.919437|2.392101|0.044826|2.474668|2.068230|2.189640|2.008480|2.105211|2.424565|18.704176|0.203540|0.140303|0.168818|0.173317|0.211097|0.500000|
|6.875506|8.810387|17.545797|9.062102|5.803152|4.577244|6.645887|12.747852|3.386851|0.086663|3.108694|2.946951|2.674625|4.001865|0.088034|2.491014|2.186927|1.928823|2.425662|0.045519|2.523628|2.099790|2.231527|2.032609|2.141319|2.504487|19.523184|0.169124|0.140548|0.204142|0.211665|0.173429|0.302775|0.500000|
|3.622225|4.659316|6.253888|8.741150|17.822644|8.454122|7.940635|10.510765|6.233745|0.175576|5.266289|4.011027|3.553704|5.821460|0.116555|3.610829|2.848993|2.455558|2.934960|0.054129|2.977416|2.552185|2.611108|2.313155|2.324782|2.639909|21.752562|0.102432|0.087193|0.091827|0.114120|0.136516|0.189258|0.139702|0.500000|
|2.078172|2.441974|2.832915|3.558757|4.521361|5.562919|5.990314|6.265795|8.811032|0.221558|17.558464|8.806643|6.962779|9.078697|0.141250|5.425684|4.072850|3.756970|4.071874|0.074641|3.776199|3.173938|2.842909|2.402168|2.216876|2.383673|21.055517|0.057046|0.053224|0.055676|0.066702|0.069082|0.077810|0.074376|0.124548|0.500000|
|2.424845|2.887835|3.566182|4.647891|6.203268|7.206933|7.290979|7.833111|8.747171|0.194112|17.621825|8.668794|5.680311|7.745163|0.135843|4.273379|3.336586|3.002847|3.428359|0.063347|3.301516|2.779253|2.619859|2.240634|2.137556|2.358357|20.587782|0.066720|0.060641|0.065408|0.077708|0.079914|0.098514|0.094325|0.169070|0.302067|0.500000|
|1.960983|2.273077|2.633342|3.230502|3.671437|4.563596|5.820033|6.126146|5.657484|0.126419|8.701183|17.609966|8.806831|7.759123|0.135333|4.279713|3.734685|3.613985|4.071840|0.076043|3.753777|3.045626|2.704597|2.271884|2.102331|2.276112|20.325112|0.052899|0.050273|0.053968|0.063836|0.062097|0.070130|0.072592|0.094638|0.215671|0.196872|0.500000|
|2.341305|2.794936|3.331689|4.316622|4.779789|6.429282|8.846759|8.704842|6.884240|0.138684|8.796222|17.599714|8.822820|9.105948|0.176190|4.423966|3.763733|3.387288|3.921856|0.072059|3.803546|3.190940|2.969179|2.463029|2.332958|2.615524|23.993849|0.062142|0.059255|0.064718|0.079590|0.074965|0.085716|0.092728|0.114230|0.173265|0.214243|0.301724|0.500000|
|1.883677|2.206681|2.437958|3.008640|3.432119|4.495843|5.805004|5.840874|6.304188|0.149140|6.839398|8.823550|17.654316|12.321581|0.185511|7.529396|6.733804|6.621576|6.424235|0.112961|5.574207|4.664323|3.724050|2.968621|2.600519|2.756027|25.907270|0.050449|0.049239|0.050934|0.062843|0.061950|0.064285|0.065239|0.087876|0.194941|0.138273|0.220113|0.174178|0.500000|
|2.038350|2.413829|2.659113|3.315552|3.578376|4.840942|7.109914|6.903896|5.807720|0.128531|5.704440|8.620967|17.670482|12.216341|0.239654|6.204284|6.082355|5.429107|6.032651|0.105984|5.723616|4.874680|4.101992|3.183323|2.843055|3.119228|30.864110|0.053612|0.053231|0.055676|0.070544|0.066511|0.068049|0.072340|0.087341|0.139441|0.125299|0.194468|0.216120|0.301377|0.500000|
|2.253268|2.741708|2.862708|3.603861|4.204397|5.473454|6.751166|6.846143|7.065893|0.223430|4.801596|4.318193|5.551769|12.429902|0.227561|17.634095|8.927278|5.677013|6.130475|0.101811|6.424417|6.706352|6.223854|4.688687|4.027446|4.312221|42.567440|0.060028|0.059906|0.058515|0.078086|0.081795|0.074948|0.072029|0.107021|0.129694|0.110077|0.100262|0.108048|0.148374|0.135216|0.500000|
|1.978339|2.343846|2.523262|3.123775|3.722543|4.759697|5.659690|5.802619|7.161733|0.223230|5.792896|5.107135|6.812869|12.435444|0.181860|17.616776|8.940897|7.006356|6.565282|0.110667|6.005311|5.518424|4.455350|3.551180|3.039846|3.155559|29.233065|0.053418|0.052186|0.052143|0.065808|0.068423|0.067462|0.064911|0.098411|0.176905|0.123988|0.122309|0.116468|0.215845|0.148896|0.301475|0.500000|
|1.597361|1.831502|1.935943|2.279958|2.524331|3.052142|4.022885|4.349591|3.839713|0.105194|3.710294|3.963072|5.412366|6.805943|0.120094|6.366642|8.542051|17.789865|12.356907|0.211202|8.057425|5.835306|4.060895|3.342706|2.735526|2.701587|23.973455|0.042907|0.042662|0.042901|0.052279|0.052298|0.051498|0.051457|0.066540|0.111278|0.085276|0.106537|0.093680|0.199290|0.142145|0.135467|0.190352|0.500000|
|1.760505|2.012620|1.945872|2.191727|2.249494|2.556650|3.634495|4.262307|2.684162|0.075882|2.287453|2.315232|2.785852|4.341638|0.094189|3.819645|4.643742|4.033291|6.280050|0.112583|8.835617|6.738569|8.937480|17.760185|8.579254|5.727651|37.746181|0.046187|0.049068|0.046411|0.059475|0.059029|0.050563|0.050843|0.058230|0.062292|0.057337|0.058811|0.062202|0.076952|0.080059|0.114190|0.092123|0.092220|0.500000|
|2.018436|2.297665|2.117439|2.315009|2.281573|2.496460|3.638716|4.508588|2.447868|0.068783|2.069541|2.070603|2.371942|3.735987|0.083914|3.012038|3.239730|2.780544|4.012121|0.074136|4.990969|4.058022|5.721610|8.593335|17.756740|8.930717|37.778665|0.052115|0.057679|0.052720|0.069315|0.067996|0.054351|0.055031|0.058653|0.055086|0.053368|0.052234|0.057400|0.063160|0.068106|0.093195|0.073207|0.067048|0.201302|0.500000|
|2.710284|3.235345|2.871256|3.168017|2.967036|3.248595|5.031583|6.467861|2.955716|0.080656|2.421348|2.426030|2.727004|4.426253|0.105543|3.285286|3.289877|2.713923|3.708158|0.067513|4.433127|3.854412|5.402011|5.679825|8.757900|17.795888|55.378097|0.067559|0.077512|0.070223|0.103199|0.095365|0.070822|0.073891|0.073354|0.062193|0.063074|0.059680|0.069415|0.069365|0.078746|0.102931|0.077758|0.066136|0.122395|0.203591|0.500000|
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