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NK-611 hydrochloride |
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ID: API-28887 CAS:105760-98-3 Supplier:APIchem SMILES:Cl.O(C1C2C(C(c3c1cc1OCOc1c3)c1cc(OC)c(O)c(OC)c1)C(=O)OC2)C1OC2C(OC(OC2)C)C(O)C1N(C)C ChemMol.com FORMULA: C31H38ClNO12
MASS: 652.0859
EXACT MASS: 651.2082533
INTERATOMIC DISTANCES
Cl 1 O 2 O 3 O 4 O 5 O 6
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Cl 1 0.0000
O 2 9.4868 0.0000
O 3 6.6325 3.1209 0.0000
O 4 8.7377 1.7320 2.1073 0.0000
O 5 10.2977 4.0415 4.1809 2.6902 0.0000
O 6 11.5939 3.4641 5.0438 2.9999 2.0073 0.0000
O 7 8.6676 4.4242 3.1868 2.7088 1.8001 3.6691
O 8 5.1741 4.3138 1.7763 3.7755 5.9495 6.7665
O 9 10.9903 3.8320 6.1054 5.5076 7.8262 6.8047
O 10 10.0034 4.6249 6.1053 6.0860 8.6473 7.9416
O 11 6.8924 6.2450 5.7480 6.9282 9.5836 9.6436
O 12 3.7685 6.2450 4.0547 6.0000 8.2251 9.0000
O 13 4.9493 7.0000 5.5444 7.2111 9.6860 10.1489
N 14 11.2567 2.0000 4.6626 2.6457 3.4922 2.0000
C 15 7.7547 1.7321 1.6095 1.7321 4.4034 4.5826
C 16 6.9122 2.6458 1.6095 2.6458 5.2401 5.5677
C 17 8.6396 1.0000 2.5962 2.0000 4.6264 4.3589
C 18 7.0658 3.0000 2.5962 3.4641 6.1271 6.2450
C 19 8.7629 1.7320 3.3000 3.0000 5.6113 5.1961
C 20 7.5985 2.1710 0.9941 1.1980 3.6405 4.1960
C 21 8.0268 2.6458 3.3000 3.6056 6.2893 6.0828
C 22 9.5316 1.0000 2.9310 1.0000 3.0415 2.6457
C 23 10.4503 1.7320 3.8197 1.7320 2.6799 1.7320
C 24 10.6331 2.6457 4.0547 2.0000 1.7603 1.0000
C 25 9.9276 3.0000 3.5058 1.7320 1.0416 1.7320
C 26 6.1521 3.3393 0.9941 2.8059 5.1226 5.8052
C 27 8.9555 2.6457 2.5082 1.0000 1.7760 2.6457
C 28 6.3694 4.0000 3.1209 4.3589 6.9721 7.2111
C 29 9.7549 2.0073 4.2827 3.6229 6.0484 5.2837
C 30 8.3418 3.5081 4.2827 4.6264 7.2994 6.9721
C 31 8.2496 3.4922 2.2504 1.7604 2.0692 3.5080
C 32 10.0364 3.0488 5.0886 4.6401 7.0900 6.2774
C 33 9.3732 3.6690 5.0886 5.0692 7.6598 7.0584
C 34 9.7082 4.6536 4.0503 3.0693 1.0416 3.0489
C 35 5.3911 4.5826 2.9309 4.5826 7.0425 7.5498
C 36 6.7613 4.5826 4.1098 5.1962 7.8545 7.9372
C 37 12.1685 3.0000 5.5444 3.4641 3.6230 1.7321
C 38 11.2187 1.7320 4.7843 2.9999 4.3907 3.0000
C 39 6.2736 5.5677 4.7843 6.0828 8.7042 8.8881
C 40 4.7651 5.5678 3.8198 5.5678 7.9791 8.5440
C 41 10.2131 5.6381 4.9406 4.0693 1.7702 3.6625
C 42 10.9716 4.7056 6.6554 6.3165 8.7386 7.8037
C 43 5.2776 6.0000 4.6627 6.2450 8.7607 9.1651
C 44 7.8746 6.0828 6.0983 7.0000 9.6881 9.5394
C 45 3.2931 7.2111 5.0439 7.0000 9.2044 10.0000
H 46 8.2606 1.2840 1.8413 1.1922 3.8821 3.9651
H 47 6.3753 3.2528 1.8413 3.2177 5.7523 6.1686
H 48 9.1999 0.8743 3.2121 2.3716 4.8638 4.3318
H 49 7.2292 3.3533 3.2121 4.0131 6.6931 6.7055
H 50 7.6956 2.5112 1.1149 1.0801 3.1361 3.9348
H 51 8.2185 1.6830 1.6056 0.6512 3.2893 3.6323
H 52 10.0423 0.8743 3.4882 1.6199 3.3917 2.6008
H 53 10.3839 1.2346 3.8010 1.8396 3.2738 2.2901
H 54 10.7915 3.2380 4.3118 2.3715 1.2537 0.8743
H 55 10.5340 3.3496 4.1247 2.2883 0.9027 1.2313
H 56 8.3573 2.5961 1.8903 0.8696 2.3345 3.2367
H 57 10.2172 1.7865 4.4664 3.5019 5.7595 4.8306
H 58 7.9685 4.0532 4.4664 5.0497 7.7379 7.5118
H 59 7.8646 3.1284 1.6477 1.4463 2.5711 3.7574
H 60 7.7203 3.9195 2.1045 2.2141 2.5785 4.1211
H 61 9.3915 5.0822 4.0947 3.4251 1.6616 3.6688
H 62 5.2438 4.4186 2.4046 4.2029 6.5658 7.1975
H 63 7.3805 4.4187 4.3849 5.2330 7.9188 7.8437
H 64 11.7657 4.0130 5.3115 3.3532 1.7670 0.6200
H 65 11.8387 2.3520 5.3903 3.5504 4.6680 3.0634
H 66 11.2399 1.8396 4.9605 3.3532 4.9673 3.6200
H 67 10.5988 1.1120 4.1825 2.4824 4.1875 3.0634
H 68 11.9372 3.0635 5.3061 3.1995 3.0299 1.1120
H 69 12.7404 3.6200 6.1094 4.0130 3.8351 1.8397
H 70 12.4265 3.0634 5.8392 3.8121 4.2238 2.3521
H 71 9.6977 5.7696 4.7193 4.1205 2.1527 4.1288
H 72 10.5616 6.2510 5.5115 4.6893 2.3256 4.1197
H 73 10.7397 5.5729 5.2266 4.1121 1.5498 3.2480
H 74 11.5864 4.9795 7.1283 6.6443 8.9748 7.9157
H 75 11.1353 5.3021 7.1283 6.8894 9.3402 8.4233
H 76 5.4140 7.3297 6.0661 7.6541 10.1762 10.5567
H 77 7.7897 5.4650 5.5424 6.3869 9.0761 8.9202
H 78 8.4857 6.0634 6.3849 7.1151 9.8037 9.5270
H 79 8.0068 6.7008 6.6655 7.6141 10.3010 10.1585
H 80 3.8783 7.0878 5.1622 7.0274 9.3428 10.0191
H 81 3.1252 7.8144 5.6591 7.6201 9.8138 10.6200
H 82 2.7232 7.3846 5.0002 7.0274 9.1062 10.0191
H 83 1.0000 10.4868 7.6226 9.7257 11.2271 12.5641
O 7 O 8 O 9 O 10 O 11 O 12
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O 7 0.0000
O 8 4.8070 0.0000
O 9 8.2153 6.3302 0.0000
O 10 8.7065 5.8469 1.6765 0.0000
O 11 8.9196 4.4609 5.2051 3.6988 0.0000
O 12 7.0063 2.2786 7.2383 6.2434 3.4641 0.0000
O 13 8.6765 3.8776 6.8862 5.5367 2.0000 2.0000
N 14 4.6536 6.1342 4.8302 6.0616 8.1853 8.1853
C 15 4.0488 2.5818 4.5303 4.7117 5.1961 4.5826
C 16 4.6208 1.7763 4.7117 4.5303 4.3589 3.6055
C 17 4.6402 3.4783 3.6552 4.0882 5.2915 5.2915
C 18 5.6079 2.2533 4.0882 3.6552 3.4641 3.4641
C 19 5.6239 3.7444 2.8061 3.0904 4.5826 5.1962
C 20 3.0806 2.5787 5.4641 5.7056 5.9706 4.8054
C 21 6.0487 3.2418 3.0904 2.8061 3.6055 4.3589
C 22 3.5322 4.4370 4.8136 5.6172 7.0000 6.5575
C 23 3.6767 5.4034 5.2435 6.2633 7.9372 7.5498
C 24 3.0693 5.7685 6.2435 7.2382 8.7178 8.0000
C 25 2.0694 5.2767 6.7929 7.6078 8.6602 7.5499
C 26 4.1798 1.0000 5.7056 5.4640 4.7720 3.1963
C 27 1.8002 4.2817 6.4669 7.0854 7.8102 6.5575
C 28 6.2775 2.1370 4.6249 3.8319 2.6457 2.6458
C 29 6.3252 4.7813 1.9019 2.6620 5.0348 6.1272
C 30 7.0901 3.9492 2.6620 1.9018 2.9655 4.5812
C 31 1.0416 3.9645 7.2321 7.6741 7.9295 6.2196
C 32 7.3306 5.3023 1.0355 1.6788 4.6163 6.3072
C 33 7.6747 4.9454 1.6789 1.0355 3.6023 5.6078
C 34 1.0416 5.7457 8.4850 9.1542 9.7027 7.9794
C 35 6.1047 1.4610 5.6172 4.8135 3.0000 1.7321
C 36 7.2459 3.0804 4.3478 3.2436 1.7320 3.0000
C 37 5.0694 7.0810 5.5367 6.8862 9.1651 9.1652
C 38 5.3622 6.0457 3.8529 5.1555 7.5498 7.9372
C 39 7.9663 3.4609 5.1555 3.8528 1.0000 2.6458
C 40 6.9446 2.1504 6.2634 5.2435 2.6458 1.0000
C 41 1.7702 6.5770 9.4661 10.1538 10.6446 8.7664
C 42 9.0056 6.6194 1.0354 1.0355 4.7316 7.2041
C 43 7.8310 3.0896 6.0616 4.8302 1.7321 1.7320
C 44 9.2031 5.0331 4.4643 2.8627 1.0000 4.3589
C 45 7.9402 3.2682 7.9416 6.8047 3.6056 1.0000
H 46 3.7247 3.1090 4.5918 4.9827 5.7683 5.1787
H 47 4.9945 1.3517 4.9827 4.5917 3.9255 2.9925
H 48 5.0717 4.0584 3.1502 3.7837 5.4428 5.7745
H 49 6.2220 2.6969 3.7837 3.1502 2.9435 3.5191
H 50 2.4617 2.8781 6.0077 6.3109 6.5432 5.1511
H 51 3.0454 3.1769 5.2401 5.6619 6.3008 5.3744
H 52 4.0825 4.9050 4.4423 5.3996 7.1150 6.9530
H 53 4.1307 5.2605 4.6235 5.6633 7.4796 7.3256
H 54 2.8080 6.0670 6.8635 7.8459 9.2230 8.3273
H 55 2.4392 5.8940 7.0548 7.9739 9.2002 8.1656
H 56 1.9017 3.6655 6.3313 6.8109 7.2995 5.9428
H 57 6.2059 5.1622 2.0670 3.1337 5.6547 6.6422
H 58 7.4109 3.8770 3.1337 2.0669 2.3455 4.2006
H 59 1.6387 3.3909 6.7711 7.1317 7.3095 5.6602
H 60 1.1173 3.6899 7.5652 7.8876 7.8523 5.8939
H 61 0.9087 5.7082 8.9093 9.4944 9.8218 7.8914
H 62 5.5473 0.8411 5.8923 5.2322 3.6200 1.8397
H 63 7.4468 3.5526 3.7719 2.6237 1.8396 3.6200
H 64 3.5421 7.0667 7.4196 8.5355 10.1333 9.3254
H 65 5.7877 6.6657 4.0448 5.4677 8.0561 8.5469
H 66 5.8445 6.0734 3.2538 4.6133 7.1975 7.8437
H 67 4.9777 5.4257 3.7547 4.9023 7.0616 7.3293
H 68 4.5419 6.9205 5.9639 7.2341 9.3023 9.0685
H 69 5.4045 7.6747 6.0166 7.4191 9.7747 9.7747
H 70 5.6157 7.2909 5.1489 6.5785 9.0685 9.3023
H 71 1.5498 6.2776 9.5990 10.1901 10.4623 8.4166
H 72 2.3255 7.1142 10.0763 10.7736 11.2336 9.2749
H 73 2.1527 6.9191 9.3724 10.1553 10.8593 9.1449
H 74 9.3493 7.1791 1.1496 1.6469 5.3310 7.8182
H 75 9.5667 6.9734 1.6468 1.1496 4.6674 7.3816
H 76 9.2210 4.4397 6.8922 5.4496 1.7733 2.6200
H 77 8.6211 4.5733 4.0384 2.5247 1.1766 4.1517
H 78 9.4281 5.4502 4.0613 2.4078 1.6199 4.9340
H 79 9.7898 5.5242 4.9315 3.2839 1.1766 4.6403
H 80 8.1692 3.3986 7.5351 6.3256 3.0148 1.1766
H 81 8.5267 3.8845 8.4080 7.2007 3.8243 1.6200
H 82 7.7540 3.2528 8.3743 7.3051 4.2048 1.1766
H 83 9.5673 6.1739 11.9331 10.8985 7.6693 4.6958
O 13 N 14 C 15 C 16 C 17 C 18
------------------------------------------------------------------
O 13 0.0000
N 14 9.0000 0.0000
C 15 5.5677 3.6055 0.0000
C 16 4.5826 4.5826 1.0000 0.0000
C 17 6.0000 2.9999 1.0001 1.7321 0.0000
C 18 4.0000 5.0000 1.7320 1.0000 2.0000 0.0000
C 19 5.5678 3.6055 1.7321 2.0000 1.0000 1.7321
C 20 6.0811 3.6734 0.9942 1.6118 1.8228 2.5577
C 21 4.5826 4.5826 2.0000 1.7320 1.7321 1.0000
C 22 7.5499 1.7320 2.0000 3.0000 1.7320 3.6056
C 23 8.5440 1.0000 3.0000 4.0000 2.6457 4.5826
C 24 9.1651 1.7320 3.6056 4.5826 3.4641 5.2915
C 25 8.8882 2.6457 3.4641 4.3589 3.6055 5.1962
C 26 4.5700 5.1351 1.6117 0.9941 2.5576 1.8227
C 27 7.9373 2.9999 2.6458 3.4641 3.0000 4.3589
C 28 3.0000 6.0000 2.6457 1.7320 3.0000 1.0000
C 29 6.2861 3.4482 2.6799 3.0416 1.7603 2.6903
C 30 4.3384 5.3334 3.0415 2.6799 2.6902 1.7603
C 31 7.7917 4.0415 3.0072 3.6020 3.6230 4.5813
C 32 6.1309 4.3831 3.5321 3.6766 2.7087 3.0693
C 33 5.2126 5.2483 3.6766 3.5321 3.0692 2.7087
C 34 9.5890 4.4241 4.6477 5.3519 5.0693 6.3072
C 35 2.6458 6.5574 2.9999 2.0000 3.6055 1.7320
C 36 2.6458 6.5574 3.4641 2.6457 3.6056 1.7320
C 37 10.0000 1.0001 4.5826 5.5678 4.0000 6.0000
C 38 8.5440 1.0000 3.4641 4.3589 2.6457 4.5826
C 39 1.7321 7.5498 4.3589 3.4641 4.5826 2.6457
C 40 1.7320 7.5498 4.0000 3.0000 4.5826 2.6458
C 41 10.4464 5.2622 5.6344 6.3083 6.0693 7.2755
C 42 6.5684 5.8432 5.1498 5.1498 4.3753 4.3753
C 43 1.0000 8.0000 4.5826 3.6056 5.0001 3.0000
C 44 3.0000 7.9372 5.2915 4.5826 5.1962 3.6055
C 45 1.7320 9.1651 5.5677 4.5826 6.2450 4.3589
H 46 6.1870 3.0303 0.6200 1.6178 0.9389 2.3125
H 47 3.9937 5.2006 1.6178 0.6200 2.3125 0.9389
H 48 6.3328 2.7430 1.6200 2.2901 0.6200 2.3716
H 49 3.7289 5.3371 2.2901 1.6200 2.3716 0.6200
H 50 6.5500 3.7216 1.6057 2.1923 2.3525 3.1607
H 51 6.5601 3.0570 1.1150 1.9966 1.6049 2.8394
H 52 7.8169 1.2347 2.3716 3.3533 1.8396 3.8242
H 53 8.1966 0.8743 2.7431 3.7289 2.2145 4.2029
H 54 9.5825 2.2901 4.0601 5.0104 4.0130 5.7745
H 55 9.4816 2.5961 4.0110 4.9324 4.0571 5.7393
H 56 7.3525 3.3496 2.2109 2.9408 2.7386 3.8755
H 57 6.8816 2.9279 2.8621 3.3913 1.8710 3.1811
H 58 3.7768 5.9200 3.3912 2.8620 3.1810 1.8710
H 59 7.1920 3.9755 2.4343 2.9861 3.1270 3.9699
H 60 7.5612 4.6278 3.1767 3.6144 3.9160 4.6131
H 61 9.5810 4.9981 4.8904 5.5081 5.4086 6.4885
H 62 3.1408 6.3469 2.7430 1.7732 3.4849 1.8396
H 63 3.1408 6.3470 3.5191 2.8292 3.4849 1.8397
H 64 10.5567 2.6200 5.0104 5.9770 4.8707 6.7055
H 65 9.1131 1.1766 4.0841 4.9753 3.2566 5.1724
H 66 8.3093 1.6200 3.5191 4.3318 2.6008 4.4186
H 67 7.9824 1.1766 2.8441 3.7436 2.0402 4.0019
H 68 10.0193 1.1767 4.5068 5.5056 4.0478 6.0320
H 69 10.6200 1.6200 5.1928 6.1810 4.6200 6.6200
H 70 10.0193 1.1767 4.7391 5.6973 4.0478 6.0320
H 71 10.1551 5.5977 5.5766 6.1705 6.1045 7.1567
H 72 10.9901 5.8077 6.2483 6.9075 6.6893 7.8798
H 73 10.7655 4.9817 5.7587 6.5025 6.0973 7.4442
H 74 7.1834 5.9276 5.5871 5.6608 4.7565 4.9278
H 75 6.5808 6.4631 5.6608 5.5871 4.9278 4.7565
H 76 0.6200 9.3254 5.9770 5.0104 6.3328 4.3433
H 77 3.0634 7.3293 4.6841 4.0018 4.5761 3.0147
H 78 3.6200 7.8437 5.4428 4.8212 5.2330 3.8242
H 79 3.0634 8.5468 5.9014 5.1724 5.8161 4.2047
H 80 1.1121 9.0684 5.5054 4.5067 6.1022 4.1517
H 81 1.8397 9.7747 6.1810 5.1928 6.8429 4.9340
H 82 2.3521 9.3022 5.6971 4.7390 6.4446 4.6402
H 83 5.6872 12.2536 8.7547 7.9092 9.6376 8.0438
C 19 C 20 C 21 C 22 C 23 C 24
------------------------------------------------------------------
C 19 0.0000
C 20 2.6957 0.0000
C 21 1.0001 2.9793 0.0000
C 22 2.6457 1.9415 3.4641 0.0000
C 23 3.4641 2.8565 4.3589 1.0000 0.0000
C 24 4.3589 3.1963 5.1962 1.7320 1.0000 0.0000
C 25 4.5826 2.8075 5.2915 2.0000 1.7320 1.0000
C 26 2.9792 1.6095 2.6955 3.4375 4.4075 4.8054
C 27 4.0000 1.8685 4.5826 1.7320 2.0000 1.7320
C 28 2.6458 3.3393 1.7320 4.5826 5.5677 6.2450
C 29 1.0416 3.5797 1.7761 3.0071 3.6019 4.5811
C 30 1.7760 4.0180 1.0416 4.4034 5.2401 6.1271
C 31 4.5979 2.0417 5.0071 2.6799 3.0415 2.6902
C 32 1.8001 4.4873 2.0693 4.0487 4.6207 5.6078
C 33 2.0693 4.6704 1.8001 4.6476 5.3518 6.3072
C 34 6.0693 3.7501 6.6241 3.6767 3.5322 2.7088
C 35 3.4641 3.4375 2.6457 5.0000 6.0000 6.5574
C 36 3.0000 4.2538 2.0000 5.2915 6.2450 7.0000
C 37 4.5826 4.5700 5.5678 2.6458 1.7321 2.0000
C 38 2.9999 3.7997 4.0000 2.0000 1.7320 2.6457
C 39 4.0000 5.0699 2.9999 6.2450 7.2111 7.9372
C 40 4.3590 4.4076 3.4641 6.0000 7.0000 7.5499
C 41 7.0693 4.7187 7.6173 4.6529 4.4273 3.5302
C 42 3.4301 6.1249 3.4301 5.7027 6.2065 7.2040
C 43 4.5826 5.1352 3.6055 6.5575 7.5499 8.1854
C 44 4.3589 6.1630 3.4641 6.9282 7.8102 8.6602
C 45 6.0828 5.8053 5.1961 7.5498 8.5440 9.0000
H 46 1.9005 0.9342 2.4176 1.3851 2.3844 2.9925
H 47 2.4176 2.1135 1.9004 3.6171 4.6169 5.1787
H 48 0.8743 2.4030 1.8397 1.8397 2.6008 3.5191
H 49 1.8397 3.1609 0.8743 4.0601 5.0104 5.7745
H 50 3.2738 0.6200 3.5980 2.0304 2.8097 2.9514
H 51 2.5790 0.6200 3.0651 1.3253 2.2390 2.6339
H 52 2.6008 2.4942 3.5192 0.6200 0.8743 1.8397
H 53 2.9435 2.8088 3.8787 0.8743 0.6200 1.6200
H 54 4.9340 3.5349 5.7415 2.2901 1.6200 0.6200
H 55 5.0071 3.4060 5.7716 2.3681 1.8352 0.8696
H 56 3.7245 1.3290 4.1990 1.8352 2.3681 2.2883
H 57 1.4558 3.6650 2.3300 2.7518 3.2036 4.2005
H 58 2.3299 4.3310 1.4558 4.9111 5.7816 6.6421
H 59 4.0769 1.4502 4.4286 2.4380 2.9921 2.8477
H 60 4.8530 2.1825 5.1502 3.1853 3.6295 3.3101
H 61 6.4042 3.9432 6.8875 4.1314 4.0798 3.2991
H 62 3.5191 3.0226 2.8291 4.7206 5.7152 6.1987
H 63 2.7431 4.3939 1.7732 5.2100 6.1257 6.9386
H 64 5.7414 4.5283 6.6018 3.1407 2.2901 1.4158
H 65 3.5504 4.4019 4.5475 2.5558 2.1114 2.9083
H 66 2.7430 4.0034 3.7289 2.3715 2.2901 3.2380
H 67 2.4824 3.2043 3.4769 1.4955 1.5200 2.5121
H 68 4.7391 4.3615 5.6973 2.5121 1.5201 1.4956
H 69 5.1927 5.1450 6.1810 3.2380 2.2901 2.3716
H 70 4.5067 4.8494 5.5056 2.9083 2.1115 2.5558
H 71 7.0999 4.6211 7.5753 4.8109 4.7083 3.8761
H 72 7.6893 5.3251 8.2339 5.2627 5.0023 4.0798
H 73 7.0930 4.8936 7.7091 4.5742 4.2194 3.2664
H 74 3.8553 6.5443 3.9614 5.9629 6.3818 7.3816
H 75 3.9614 6.6455 3.8553 6.3010 6.8215 7.8181
H 76 5.8194 6.5505 4.8212 7.9350 8.9210 9.5825
H 77 3.7436 5.5686 2.8440 6.3081 7.1916 8.0402
H 78 4.3318 6.3588 3.5191 6.9559 7.7952 8.6824
H 79 4.9753 6.7619 4.0840 7.5482 8.4290 9.2802
H 80 5.8449 5.8468 4.9155 7.5040 8.5035 9.0213
H 81 6.6487 6.4253 5.7415 8.1661 9.1611 9.6200
H 82 6.3723 5.8297 5.5322 7.6458 8.6289 9.0213
H 83 9.7483 8.5923 8.9966 10.5273 11.4418 11.6089
C 25 C 26 C 27 C 28 C 29 C 30
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C 25 0.0000
C 26 4.3759 0.0000
C 27 1.0000 3.3969 0.0000
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H 78 11.1996 3.9380 3.1962 3.3533 0.8769 0.0000
H 79 11.6472 4.8064 4.0503 2.6913 1.2400 0.8768
H 80 10.3016 7.9584 7.4190 1.6779 3.9636 4.6167
H 81 10.6765 8.8347 8.2903 2.2901 4.8188 5.4400
H 82 9.9066 8.9072 8.4288 2.9056 5.0675 5.7779
H 83 11.6102 12.4976 12.0210 6.0959 8.6223 9.2804
H 79 H 80 H 81 H 82 H 83
-------------------------------------------------------
H 79 0.0000
H 80 4.1339 0.0000
H 81 4.9028 0.8769 0.0000
H 82 5.3476 1.2400 0.8769 0.0000
H 83 8.7483 4.6667 3.8483 3.5934 0.0000
ATOMIC CHARGES
Cl 1 -0.1453996612
O 2 -0.3413924017
O 3 -0.4640088316
O 4 -0.3414592496
O 5 -0.3431386202
O 6 -0.3874051734
O 7 -0.3489429012
O 8 -0.2504923578
O 9 -0.4525904674
O 10 -0.4525913242
O 11 -0.4913208253
O 12 -0.4913208253
O 13 -0.5008974647
N 14 -0.2987956496
C 15 0.0375258826
C 16 0.0757526267
C 17 0.0937416222
C 18 0.0232613015
C 19 -0.0109312089
C 20 0.0987375649
C 21 -0.0298469269
C 22 0.1782661312
C 23 0.0898031843
C 24 0.1040582966
C 25 0.1173323905
C 26 0.3115915088
C 27 0.1136502015
C 28 -0.0320190384
C 29 -0.0102191503
C 30 -0.0120202063
C 31 0.0794420943
C 32 0.1665858525
C 33 0.1665245751
C 34 0.1570338988
C 35 -0.0122860496
C 36 -0.0122860496
C 37 -0.0125241253
C 38 -0.0125241253
C 39 0.1652510102
C 40 0.1652510102
C 41 -0.0135534840
C 42 0.2332285662
C 43 0.2010252541
C 44 0.0789646213
C 45 0.0789646213
H 46 0.0370421902
H 47 0.0427382209
H 48 0.0651373005
H 49 0.0405392426
H 50 0.0701255833
H 51 0.0701255833
H 52 0.0926960081
H 53 0.0539025620
H 54 0.0637393573
H 55 0.0650151382
H 56 0.0646861086
H 57 0.0658886515
H 58 0.0658257349
H 59 0.0587428393
H 60 0.0587428393
H 61 0.0906597560
H 62 0.0658171852
H 63 0.0658171852
H 64 0.2099610908
H 65 0.0390643535
H 66 0.0390643535
H 67 0.0390643535
H 68 0.0390643535
H 69 0.0390643535
H 70 0.0390643535
H 71 0.0278202649
H 72 0.0278202649
H 73 0.0278202649
H 74 0.1165712543
H 75 0.1165712543
H 76 0.2924094917
H 77 0.0659954581
H 78 0.0659954581
H 79 0.0659954581
H 80 0.0659954581
H 81 0.0659954581
H 82 0.0659954581
H 83 0.1453996612
BOND ANGLES
22 2 17 C3 O3 C3 120.001
2 17 19 O3 C3 Car 120.001
2 17 48 O3 C3 HC 60.002
17 2 22 C3 O3 C3 120.001
2 22 23 O3 C3 C3 120.001
2 22 52 O3 C3 HC 59.998
26 3 20 C2 O3 C3 108.101
3 20 50 O3 C3 HC 83.969
3 20 51 O3 C3 HC 167.942
20 3 26 C3 O3 C2 108.101
27 4 22 C3 O3 C3 120.001
4 22 23 O3 C3 C3 119.999
4 22 52 O3 C3 HC 179.974
22 4 27 C3 O3 C3 120.001
4 27 31 O3 C3 C3 119.119
4 27 56 O3 C3 HC 59.564
34 5 25 C3 O3 C3 119.565
5 25 27 O3 C3 C3 120.881
5 25 55 O3 C3 HC 59.557
25 5 34 C3 O3 C3 119.565
5 34 41 O3 C3 C3 120.221
5 34 61 O3 C3 HC 179.665
64 6 24 HO O3 C3 120.001
6 24 25 O3 C3 C3 119.999
6 24 54 O3 C3 HC 59.999
24 6 64 C3 O3 HO 120.001
34 7 31 C3 O3 C3 119.553
7 31 59 O3 C3 HC 160.287
7 31 60 O3 C3 HC 80.142
31 7 34 C3 O3 C3 119.553
7 34 41 O3 C3 C3 120.222
7 34 61 O3 C3 HC 60.108
42 9 32 C3 O3 Car 108.098
9 32 33 O3 Car Car 107.851
32 9 42 Car O3 C3 108.098
9 42 74 O3 C3 HC 83.968
9 42 75 O3 C3 HC 167.928
42 10 33 C3 O3 Car 108.096
33 10 42 Car O3 C3 108.096
10 42 74 O3 C3 HC 167.928
10 42 75 O3 C3 HC 83.967
44 11 39 C3 O3 Car 120.001
11 39 43 O3 Car Car 119.998
39 11 44 Car O3 C3 120.001
11 44 77 O3 C3 HC 89.996
11 44 78 O3 C3 HC 179.974
11 44 79 O3 C3 HC 89.999
45 12 40 C3 O3 Car 119.999
12 40 43 O3 Car Car 120.001
40 12 45 Car O3 C3 119.999
12 45 80 O3 C3 HC 89.999
12 45 81 O3 C3 HC 179.974
12 45 82 O3 C3 HC 89.996
76 13 43 HO O3 Car 120.001
43 13 76 Car O3 HO 120.001
37 14 23 C3 N3 C3 120.001
14 23 24 N3 C3 C3 120.001
14 23 53 N3 C3 HC 59.999
38 14 23 C3 N3 C3 120.001
14 23 24 N3 C3 C3 120.001
14 23 53 N3 C3 HC 59.999
23 14 37 C3 N3 C3 120.001
14 37 68 N3 C3 HC 90.001
14 37 69 N3 C3 HC 179.974
14 37 70 N3 C3 HC 90.004
38 14 37 C3 N3 C3 119.998
14 37 68 N3 C3 HC 90.001
14 37 69 N3 C3 HC 179.974
14 37 70 N3 C3 HC 90.004
23 14 38 C3 N3 C3 120.001
14 38 65 N3 C3 HC 90.000
14 38 66 N3 C3 HC 179.974
14 38 67 N3 C3 HC 90.000
37 14 38 C3 N3 C3 119.998
14 38 65 N3 C3 HC 90.000
14 38 66 N3 C3 HC 179.974
14 38 67 N3 C3 HC 90.000
17 15 16 C3 C3 C3 120.001
15 16 18 C3 C3 C3 120.001
15 16 26 C3 C3 C2 107.849
15 16 47 C3 C3 HC 173.922
20 15 16 C3 C3 C3 107.853
15 16 18 C3 C3 C3 120.001
15 16 26 C3 C3 C2 107.849
15 16 47 C3 C3 HC 173.922
46 15 16 HC C3 C3 173.924
15 16 18 C3 C3 C3 120.001
15 16 26 C3 C3 C2 107.849
15 16 47 C3 C3 HC 173.922
16 15 17 C3 C3 C3 120.001
15 17 19 C3 C3 Car 119.998
15 17 48 C3 C3 HC 179.974
20 15 17 C3 C3 C3 132.145
15 17 19 C3 C3 Car 119.998
15 17 48 C3 C3 HC 179.974
46 15 17 HC C3 C3 66.075
15 17 19 C3 C3 Car 119.998
15 17 48 C3 C3 HC 179.974
16 15 20 C3 C3 C3 107.853
15 20 50 C3 C3 HC 167.936
15 20 51 C3 C3 HC 83.963
17 15 20 C3 C3 C3 132.145
15 20 50 C3 C3 HC 167.936
15 20 51 C3 C3 HC 83.963
46 15 20 HC C3 C3 66.071
15 20 50 C3 C3 HC 167.936
15 20 51 C3 C3 HC 83.963
16 15 46 C3 C3 HC 173.924
17 15 46 C3 C3 HC 66.075
20 15 46 C3 C3 HC 66.071
26 16 18 C2 C3 C3 132.150
16 18 21 C3 C3 Car 120.001
16 18 28 C3 C3 Car 120.001
16 18 49 C3 C3 HC 179.974
47 16 18 HC C3 C3 66.077
16 18 21 C3 C3 Car 120.001
16 18 28 C3 C3 Car 120.001
16 18 49 C3 C3 HC 179.974
18 16 26 C3 C3 C2 132.150
47 16 26 HC C3 C2 66.073
18 16 47 C3 C3 HC 66.077
26 16 47 C2 C3 HC 66.073
48 17 19 HC C3 Car 59.998
17 19 21 C3 Car Car 119.998
17 19 29 C3 Car Car 119.114
19 17 48 Car C3 HC 59.998
28 18 21 Car C3 Car 119.999
18 21 30 C3 Car Car 119.121
49 18 21 HC C3 Car 59.999
18 21 30 C3 Car Car 119.121
21 18 28 Car C3 Car 119.999
18 28 35 C3 Car Car 119.999
18 28 36 C3 Car Car 120.001
49 18 28 HC C3 Car 59.999
18 28 35 C3 Car Car 119.999
18 28 36 C3 Car Car 120.001
21 18 49 Car C3 HC 59.999
28 18 49 Car C3 HC 59.999
29 19 21 Car Car Car 120.888
19 21 30 Car Car Car 120.878
21 19 29 Car Car Car 120.888
19 29 32 Car Car Car 119.554
19 29 57 Car Car HC 120.221
51 20 50 HC C3 HC 83.973
50 20 51 HC C3 HC 83.973
52 22 23 HC C3 C3 60.002
22 23 24 C3 C3 C3 120.001
22 23 53 C3 C3 HC 59.999
23 22 52 C3 C3 HC 60.002
53 23 24 HC C3 C3 179.974
23 24 25 C3 C3 C3 120.001
23 24 54 C3 C3 HC 179.974
24 23 53 C3 C3 HC 179.974
54 24 25 HC C3 C3 59.999
24 25 27 C3 C3 C3 119.999
24 25 55 C3 C3 HC 59.563
25 24 54 C3 C3 HC 59.999
55 25 27 HC C3 C3 179.562
25 27 31 C3 C3 C3 120.880
25 27 56 C3 C3 HC 179.565
27 25 55 C3 C3 HC 179.562
56 27 31 HC C3 C3 59.555
27 31 59 C3 C3 HC 80.149
27 31 60 C3 C3 HC 160.293
31 27 56 C3 C3 HC 59.555
36 28 35 Car Car Car 120.001
28 35 40 Car Car Car 120.001
28 35 62 Car Car HC 120.001
35 28 36 Car Car Car 120.001
28 36 39 Car Car Car 120.001
28 36 63 Car Car HC 120.002
57 29 32 HC Car Car 120.224
29 32 33 Car Car Car 119.559
32 29 57 Car Car HC 120.224
58 30 33 HC Car Car 120.229
33 30 58 Car Car HC 120.229
60 31 59 HC C3 HC 80.144
59 31 60 HC C3 HC 80.144
61 34 41 HC C3 C3 60.114
34 41 71 C3 C3 HC 89.998
34 41 72 C3 C3 HC 179.974
34 41 73 C3 C3 HC 90.002
41 34 61 C3 C3 HC 60.114
62 35 40 HC Car Car 119.998
35 40 43 Car Car Car 119.998
40 35 62 Car Car HC 119.998
63 36 39 HC Car Car 119.998
36 39 43 Car Car Car 120.001
39 36 63 Car Car HC 119.998
69 37 68 HC C3 HC 89.995
70 37 68 HC C3 HC 179.974
68 37 69 HC C3 HC 89.995
70 37 69 HC C3 HC 90.000
68 37 70 HC C3 HC 179.974
69 37 70 HC C3 HC 90.000
66 38 65 HC C3 HC 90.000
67 38 65 HC C3 HC 179.974
65 38 66 HC C3 HC 90.000
67 38 66 HC C3 HC 90.000
65 38 67 HC C3 HC 179.974
66 38 67 HC C3 HC 90.000
72 41 71 HC C3 HC 89.991
73 41 71 HC C3 HC 179.974
71 41 72 HC C3 HC 89.991
73 41 72 HC C3 HC 90.009
71 41 73 HC C3 HC 179.974
72 41 73 HC C3 HC 90.009
75 42 74 HC C3 HC 83.961
74 42 75 HC C3 HC 83.961
78 44 77 HC C3 HC 90.005
79 44 77 HC C3 HC 179.974
77 44 78 HC C3 HC 90.005
79 44 78 HC C3 HC 90.000
77 44 79 HC C3 HC 179.974
78 44 79 HC C3 HC 90.000
81 45 80 HC C3 HC 90.005
82 45 80 HC C3 HC 179.974
80 45 81 HC C3 HC 90.005
82 45 81 HC C3 HC 90.000
80 45 82 HC C3 HC 179.974
81 45 82 HC C3 HC 90.000
TORSION ANGLES
22 2 17 15 0.026
22 2 17 19 179.974
22 2 17 48 179.974
17 2 22 4 0.026
17 2 22 23 179.974
17 2 22 52 179.974
26 3 20 15 0.026
26 3 20 50 179.974
26 3 20 51 179.974
20 3 26 8 179.974
20 3 26 16 0.026
27 4 22 2 179.974
27 4 22 23 0.026
27 4 22 52 179.974
22 4 27 25 0.026
22 4 27 31 179.974
22 4 27 56 179.974
34 5 25 24 179.974
34 5 25 27 0.026
34 5 25 55 179.974
25 5 34 7 0.026
25 5 34 41 179.974
25 5 34 61 0.026
64 6 24 23 179.974
64 6 24 25 0.026
64 6 24 54 0.026
34 7 31 27 0.026
34 7 31 59 179.974
34 7 31 60 179.974
31 7 34 5 0.026
31 7 34 41 179.974
31 7 34 61 179.974
42 9 32 29 179.974
42 9 32 33 0.026
32 9 42 10 0.026
32 9 42 74 179.974
32 9 42 75 179.974
42 10 33 30 179.974
42 10 33 32 0.026
33 10 42 9 0.026
33 10 42 74 179.974
33 10 42 75 179.974
44 11 39 36 0.026
44 11 39 43 179.974
39 11 44 77 0.026
39 11 44 78 179.974
39 11 44 79 179.974
45 12 40 35 179.974
45 12 40 43 0.026
40 12 45 80 0.026
40 12 45 81 179.974
40 12 45 82 179.974
76 13 43 39 0.026
76 13 43 40 179.974
37 14 23 22 179.974
37 14 23 24 0.026
37 14 23 53 179.974
38 14 23 22 0.026
38 14 23 24 179.974
38 14 23 53 0.026
23 14 37 68 0.026
23 14 37 69 0.026
23 14 37 70 179.974
38 14 37 68 179.974
38 14 37 69 179.974
38 14 37 70 0.026
23 14 38 65 179.974
23 14 38 66 180.000
23 14 38 67 0.026
37 14 38 65 0.026
37 14 38 66 180.000
37 14 38 67 179.974
17 15 16 18 0.026
17 15 16 26 179.974
17 15 16 47 179.974
20 15 16 18 179.974
20 15 16 26 0.026
20 15 16 47 0.026
46 15 16 18 179.974
46 15 16 26 0.026
46 15 16 47 0.026
16 15 17 2 179.974
16 15 17 19 0.026
16 15 17 48 0.026
20 15 17 2 0.026
20 15 17 19 179.974
20 15 17 48 179.974
46 15 17 2 0.026
46 15 17 19 179.974
46 15 17 48 179.974
16 15 20 3 0.026
16 15 20 50 179.974
16 15 20 51 179.974
17 15 20 3 179.974
17 15 20 50 0.026
17 15 20 51 0.026
46 15 20 3 179.974
46 15 20 50 0.026
46 15 20 51 0.026
15 16 18 21 0.026
15 16 18 28 179.974
15 16 18 49 180.000
26 16 18 21 179.974
26 16 18 28 0.026
26 16 18 49 180.000
47 16 18 21 179.974
47 16 18 28 0.026
47 16 18 49 180.000
15 16 26 3 0.026
15 16 26 8 179.974
18 16 26 3 179.974
18 16 26 8 0.026
47 16 26 3 179.974
47 16 26 8 0.026
2 17 19 21 179.974
2 17 19 29 0.026
15 17 19 21 0.026
15 17 19 29 179.974
48 17 19 21 179.974
48 17 19 29 0.026
16 18 21 19 0.026
16 18 21 30 179.974
28 18 21 19 179.974
28 18 21 30 0.026
49 18 21 19 179.974
49 18 21 30 0.026
16 18 28 35 0.026
16 18 28 36 179.974
21 18 28 35 179.974
21 18 28 36 0.026
49 18 28 35 179.974
49 18 28 36 0.026
17 19 21 18 0.026
17 19 21 30 179.974
29 19 21 18 179.974
29 19 21 30 0.026
17 19 29 32 179.974
17 19 29 57 0.026
21 19 29 32 0.026
21 19 29 57 179.974
18 21 30 33 179.974
18 21 30 58 0.026
19 21 30 33 0.026
19 21 30 58 179.974
2 22 23 14 0.026
2 22 23 24 179.974
2 22 23 53 0.026
4 22 23 14 179.974
4 22 23 24 0.026
4 22 23 53 179.974
52 22 23 14 0.026
52 22 23 24 179.974
52 22 23 53 0.026
14 23 24 6 0.026
14 23 24 25 179.974
14 23 24 54 180.000
22 23 24 6 179.974
22 23 24 25 0.026
22 23 24 54 180.000
53 23 24 6 180.000
53 23 24 25 180.000
53 23 24 54 180.000
6 24 25 5 0.026
6 24 25 27 179.974
6 24 25 55 0.026
23 24 25 5 179.974
23 24 25 27 0.026
23 24 25 55 179.974
54 24 25 5 0.026
54 24 25 27 179.974
54 24 25 55 0.026
5 25 27 4 179.974
5 25 27 31 0.026
5 25 27 56 179.974
24 25 27 4 0.026
24 25 27 31 179.974
24 25 27 56 0.026
55 25 27 4 0.026
55 25 27 31 179.974
55 25 27 56 0.026
4 27 31 7 179.974
4 27 31 59 0.026
4 27 31 60 0.026
25 27 31 7 0.026
25 27 31 59 179.974
25 27 31 60 179.974
56 27 31 7 179.974
56 27 31 59 0.026
56 27 31 60 0.026
18 28 35 40 179.974
18 28 35 62 0.026
36 28 35 40 0.026
36 28 35 62 179.974
18 28 36 39 179.974
18 28 36 63 0.026
35 28 36 39 0.026
35 28 36 63 179.974
19 29 32 9 179.974
19 29 32 33 0.026
57 29 32 9 0.026
57 29 32 33 179.974
21 30 33 10 179.974
21 30 33 32 0.026
58 30 33 10 0.026
58 30 33 32 179.974
9 32 33 10 0.026
9 32 33 30 179.974
29 32 33 10 179.974
29 32 33 30 0.026
5 34 41 71 179.974
5 34 41 72 179.974
5 34 41 73 0.026
7 34 41 71 0.026
7 34 41 72 0.026
7 34 41 73 179.974
61 34 41 71 0.026
61 34 41 72 0.026
61 34 41 73 179.974
28 35 40 12 179.974
28 35 40 43 0.026
62 35 40 12 0.026
62 35 40 43 179.974
28 36 39 11 179.974
28 36 39 43 0.026
63 36 39 11 0.026
63 36 39 43 179.974
11 39 43 13 0.026
11 39 43 40 179.974
36 39 43 13 179.974
36 39 43 40 0.026
12 40 43 13 0.026
12 40 43 39 179.974
35 40 43 13 179.974
35 40 43 39 0.026
CHIRAL ATOMS
C 15 is chiral: counterclockwise
C 16 is chiral: counterclockwise
C 17 is chiral: counterclockwise
C 18 is chiral: counterclockwise
C 22 is chiral: counterclockwise
C 23 is chiral: counterclockwise
C 24 is chiral: counterclockwise
C 25 is chiral: counterclockwise
C 27 is chiral: counterclockwise
C 34 is chiral: counterclockwise
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