Sign In Join Free

Products Information

(6-methoxy-4-quinolyl)-(5-vinylquinuclidin-2-yl)methanol
(6-methoxy-4-quinolyl)-(5-vinylquinuclidin-2-yl)methanol ID: AN-6363
CAS:56-54-2
Supplier:AN PharmaTech Co Ltd

Get a quote


SMILES:OC(C1N2CC(C(C1)CC2)C=C)c1c2c(ncc1)ccc(OC)c2	1065
FORMULA: C20H24N2O2
MASS: 324.4168
EXACT MASS: 324.1837780
INTERATOMIC DISTANCES

              O   1      O   2      N   3      N   4      C   5      C   6
              ------------------------------------------------------------------
   O   1    0.0000 
   O   2    3.0456     0.0000 
   N   3    2.9822     5.9874     0.0000 
   N   4    3.6055     4.0692     5.6667     0.0000 
   C   5    2.9371     5.9741     1.0000     4.9917     0.0000 
   C   6    1.7320     4.6372     2.0613     3.6055     1.4999     0.0000 
   C   7    2.7104     5.4985     2.3172     3.7231     1.3986     1.0001 
   C   8    1.5576     4.0479     2.2361     5.1284     2.7229     2.3173 
   C   9    4.8812     7.9268     2.1010     6.7706     1.9829     3.4641 
   C  10    2.5383     4.9631     2.0000     6.0523     2.7979     2.9138 
   C  11    4.9610     7.9694     1.9829     7.3181     2.3344     3.8101 
   C  12    1.0000     3.6625     2.8420     3.0000     2.4653     1.0000 
   C  13    1.3566     3.1161     3.2004     4.8698     3.5577     2.7900 
   C  14    1.7320     3.5302     3.7535     2.0000     3.2183     1.7320 
   C  15    2.3173     3.1782     3.9482     5.6784     4.4424     3.7833 
   C  16    2.0000     2.7152     4.5735     1.7320     4.1456     2.6457 
   C  17    2.6457     4.4272     4.0339     1.7320     3.2877     2.0000 
   C  18    3.0000     3.0693     5.4707     1.0000     4.9462     3.4641 
   C  19    1.7166     1.7701     4.6545     2.6902     4.4445     3.0072 
   C  20    3.4641     4.6528     5.0283     1.0000     4.2530     3.0000 
   C  21    3.6460     2.7151     6.3492     1.7603     5.9006     4.4034 
   C  22    2.6753     1.0000     5.6511     3.0693     5.4809     4.0487 
   C  23    3.5164     1.7701     6.4282     2.7087     6.1337     4.6476 
   C  24    4.0456     1.0000     6.9831     4.6558     6.9722     5.6215 
   H  25    3.1759     6.2015     0.2926     5.7014     0.8500     2.1069 
   H  26    1.1664     4.2107     1.8928     4.0117     1.7733     0.8499 
   H  27    2.7310     5.2880     2.9003     3.1448     2.0125     1.2206 
   H  28    3.3304     6.0911     2.5724     4.0175     1.5774     1.6145 
   H  29    0.7423     3.5884     2.4057     4.2786     2.5687     1.7186 
   H  30    4.9871     8.0171     2.4344     6.5357     2.0515     3.4370 
   H  31    5.5000     8.5456     2.6821     7.3275     2.6010     4.0759 
   H  32    3.1525     5.5454     2.0939     6.6363     3.0149     3.3808 
   H  33    2.7034     4.7729     2.6201     6.2973     3.4015     3.3808 
   H  34    5.5758     8.5883     2.6010     7.8395     2.8874     4.3799 
   H  35    5.0568     8.0047     2.1032     7.6606     2.6789     4.0876 
   H  36    0.9341     3.9744     2.1307     3.8500     2.0032     0.9341 
   H  37    0.9558     2.6368     3.4355     4.2951     3.6254     2.6186 
   H  38    0.6201     2.4257     3.5905     3.4849     3.5531     2.2901 
   H  39    2.7723     3.7745     3.9265     6.2370     4.5428     4.0778 
   H  40    2.5751     2.7543     4.5237     5.6803     4.9609     4.1755 
   H  41    2.8292     4.9377     3.6963     2.2901     2.8635     1.7733 
   H  42    1.2252     1.8858     4.2072     3.1811     4.1056     2.7519 
   H  43    4.0130     5.2630     5.3162     1.4158     4.4713     3.3533 
   H  44    4.2483     3.2148     6.8937     1.8711     6.3989     4.9112 
   H  45    4.0699     1.8858     7.0098     3.2062     6.7405     5.2588 
   H  46    4.0992     1.1766     6.9570     5.1394     7.0348     5.7537 
   H  47    4.6655     1.6200     7.6009     5.0846     7.5913     6.2343 
   H  48    4.0864     1.1766     7.0636     4.2080     6.9644     5.5558 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    3.2390     0.0000 
   C   9    3.0483     4.3363     0.0000 
   C  10    3.6894     1.0000     4.0089     0.0000 
   C  11    3.6364     4.1118     1.0000     3.5722     0.0000 
   C  12    1.8478     2.2261     4.4452     3.0806     4.7199     0.0000 
   C  13    3.7841     1.0000     5.2894     1.8477     5.1069     2.3173 
   C  14    2.2129     3.1734     5.1433     4.0666     5.5410     1.0000 
   C  15    4.7729     1.7320     6.0475     2.2127     5.7397     3.3014 
   C  16    3.2111     3.5575     6.1003     4.5318     6.4392     1.7320 
   C  17    1.9912     3.9497     5.0386     4.7523     5.6008     1.7320 
   C  18    3.8462     4.5575     6.8489     5.5302     7.2724     2.6457 
   C  19    3.7892     3.1570     6.4268     4.1566     6.6131     2.0074 
   C  20    2.9064     4.8698     5.9230     5.7123     6.5417     2.6457 
   C  21    4.8615     5.1729     7.8335     6.1699     8.2083     3.5081 
   C  22    4.8158     3.9758     7.4620     4.9577     7.6220     3.0489 
   C  23    5.2783     4.9254     8.1104     5.9198     8.3663     3.6691 
   C  24    6.4615     5.0051     8.9267     5.8913     8.9641     4.6381 
   H  25    2.2312     2.5132     1.8244     2.2909     1.7914     2.9540 
   H  26    1.8173     1.4737     3.7169     2.1598     3.8433     1.0242 
   H  27    0.6201     3.5367     3.6336     4.1066     4.2523     1.7621 
   H  28    0.6200     3.7938     2.8318     4.1597     3.5589     2.4563 
   H  29    2.7094     0.8500     4.4173     1.8043     4.3840     1.4051 
   H  30    2.8557     4.6280     0.6200     4.4140     1.6185     4.4363 
   H  31    3.6149     4.9166     0.6200     4.5306     1.1534     5.0608 
   H  32    4.0683     1.6200     3.9219     0.6200     3.3457     3.6478 
   H  33    4.2180     1.1766     4.6162     0.6200     4.1379     3.3990 
   H  34    4.1294     4.7255     1.1993     4.1557     0.6200     5.3087 
   H  35    4.0454     4.0368     1.6185     3.3693     0.6200     4.9356 
   H  36    1.9305     1.4766     3.9551     2.2523     4.0850     0.8500 
   H  37    3.6155     1.4158     5.4736     2.3698     5.3980     1.9552 
   H  38    3.2354     1.9477     5.5011     2.9475     5.5720     1.4158 
   H  39    5.0415     1.8396     5.9982     2.0206     5.5925     3.7195 
   H  40    5.1749     2.2901     6.6247     2.8316     6.3449     3.5750 
   H  41    1.4941     3.9524     4.5101     4.6614     5.1305     1.8397 
   H  42    3.6325     2.5670     6.0734     3.5635     6.1846     1.7865 
   H  43    3.0812     5.3635     6.0037     6.1648     6.6956     3.1408 
   H  44    5.2942     5.7831     8.3046     6.7784     8.7213     4.0533 
   H  45    5.8982     5.4266     8.7195     6.4119     8.9583     4.2751 
   H  46    6.6429     4.8808     8.9573     5.7094     8.9253     4.7979 
   H  47    7.0637     5.6061     9.5467     6.4775     9.5814     5.2475 
   H  48    6.3358     5.2009     8.9391     6.1307     9.0453     4.5576 

              C  13      C  14      C  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    3.0797     0.0000 
   C  15    1.0000     4.0017     0.0000 
   C  16    3.1734     1.0000     3.9497     0.0000 
   C  17    4.0017     1.0000     4.9541     1.7320     0.0000 
   C  18    4.1455     1.7320     4.8698     1.0000     2.0000     0.0000 
   C  19    2.5233     1.7603     3.1326     1.0416     2.6799     1.7760 
   C  20    4.8093     1.7320     5.7147     2.0000     1.0000     1.7320 
   C  21    4.5924     2.6903     5.1581     1.7761     3.0416     1.0417 
   C  22    3.1819     2.7087     3.5377     1.8001     3.5321     2.0693 
   C  23    4.1875     3.0693     4.5791     2.0693     3.6766     1.8001 
   C  24    4.0467     4.4234     3.9699     3.5322     5.2642     3.6785 
   H  25    3.4666     3.8279     4.2317     4.6840     4.0363     5.5558 
   H  26    1.9780     2.0159     2.9586     2.7185     2.5985     3.6613 
   H  27    3.9418     1.8348     4.9417     2.8252     1.4189     3.3531 
   H  28    4.3857     2.7208     5.3685     3.7188     2.3119     4.2660 
   H  29    1.0758     2.3277     2.0648     2.7275     3.1371     3.7260 
   H  30    5.5408     5.0358     6.3576     6.0189     4.8134     6.7011 
   H  31    5.8809     5.7421     6.6146     6.7060     5.5976     7.4384 
   H  32    2.4322     4.6423     2.6602     5.1408     5.2838     6.1378 
   H  33    1.7093     4.3498     1.7906     4.6951     5.1152     5.6931 
   H  34    5.7221     6.1053     6.3387     7.0195     6.1129     7.8336 
   H  35    5.0361     5.8140     5.5769     6.6674     5.9659     7.5429 
   H  36    1.8559     1.8500     2.8502     2.5045     2.5045     3.4601 
   H  37    0.6200     2.5880     1.4158     2.5814     3.5506     3.5410 
   H  38    1.4028     1.8397     2.2084     1.7733     2.8292     2.7431 
   H  39    1.4158     4.4933     0.6200     4.5161     5.4165     5.4544 
   H  40    1.4158     4.1564     0.6201     3.9524     5.1405     4.8079 
   H  41    4.1564     1.4158     5.1405     2.2901     0.6201     2.6200 
   H  42    1.9033     1.8710     2.5419     1.4559     2.8620     2.3300 
   H  43    5.3667     2.2901     6.2906     2.6200     1.4158     2.2901 
   H  44    5.2123     3.1812     5.7720     2.3301     3.3913     1.4559 
   H  45    4.6351     3.6893     4.9295     2.6893     4.2806     2.3594 
   H  46    3.8924     4.7065     3.6693     3.8814     5.6006     4.1469 
   H  47    4.6382     4.9975     4.5026     4.0799     5.8090     4.1333 
   H  48    4.2859     4.2131     4.3388     3.2643     4.9823     3.2610 

              C  19      C  20      C  21      C  22      C  23      C  24
              ------------------------------------------------------------------
   C  19    0.0000 
   C  20    3.0415     0.0000 
   C  21    2.0693     2.6799     0.0000 
   C  22    1.0416     3.6766     1.8001     0.0000 
   C  23    1.8000     3.5321     1.0416     1.0416     0.0000 
   C  24    2.6864     5.3634     3.0659     1.7321     2.0246     0.0000 
   H  25    4.8219     5.0218     6.4593     5.8312     6.5803     7.1995 
   H  26    2.7699     3.5732     4.4855     3.7825     4.5357     5.2104 
   H  27    3.5337     2.2967     4.3859     4.5272     4.8880     6.2197 
   H  28    4.3636     3.1167     5.2993     5.3791     5.7867     7.0451 
   H  29    2.4335     4.0355     4.3882     3.3447     4.2307     4.5808 
   H  30    6.4417     5.6433     7.7106     7.4830     8.0644     9.0133 
   H  31    7.0455     6.4570     8.4307     8.0812     8.7234     9.5456 
   H  32    4.7765     6.2581     6.7885     5.5698     6.5372     6.4575 
   H  33    4.1883     6.0443     6.2447     4.8912     5.8926     5.6546 
   H  34    7.2195     7.0328     8.7832     8.2324     8.9648     9.5834 
   H  35    6.7487     6.9306     8.4434     7.7320     8.5290     8.9892 
   H  36    2.5285     3.4601     4.2648     3.5402     4.2977     4.9737 
   H  37    1.9034     4.2991     3.9724     2.5968     3.5865     3.6059 
   H  38    1.2093     3.5192     3.2444     2.0932     2.9906     3.4256 
   H  39    3.7344     6.2204     5.7710     4.1576     5.1990     4.5301 
   H  40    3.0342     5.8241     4.9715     3.2583     4.2923     3.4648 
   H  41    3.1710     1.4158     3.6616     4.0793     4.2811     5.8080 
   H  42    0.6200     3.3912     2.6893     1.4558     2.3593     2.8754 
   H  43    3.6616     0.6201     3.1710     4.2811     4.0793     5.9533 
   H  44    2.6893     2.8621     0.6200     2.3594     1.4559     3.4292 
   H  45    2.3593     4.0814     1.4559     1.4559     0.6201     1.8116 
   H  46    2.9462     5.7878     3.6180     2.1115     2.5842     0.6200 
   H  47    3.2791     5.8466     3.4149     2.2901     2.3879     0.6200 
   H  48    2.5538     4.9802     2.5452     1.5201     1.5127     0.6201 

              H  25      H  26      H  27      H  28      H  29      H  30
              ------------------------------------------------------------------
   H  25    0.0000 
   H  26    2.0520     0.0000 
   H  27    2.8340     2.0648     0.0000 
   H  28    2.4215     2.4101     0.9134     0.0000 
   H  29    2.6347     0.9036     2.8934     3.3098     0.0000 
   H  30    2.1428     3.8247     3.3945     2.5268     4.6009     0.0000 
   H  31    2.4153     4.3362     4.1831     3.3445     5.0275     0.8575 
   H  32    2.3644     2.6861     4.5354     4.4847     2.4147     4.3918 
   H  33    2.9109     2.5739     4.5945     4.7160     2.0237     5.0310 
   H  34    2.4017     4.4511     4.7362     3.9858     5.0036     1.7391 
   H  35    1.9875     3.9953     4.6654     4.0378     4.4236     2.2379 
   H  36    2.2937     0.2424     2.1107     2.5382     0.7871     4.0530 
   H  37    3.6777     1.9013     3.6787     4.2327     1.0611     5.6616 
   H  38    3.7907     1.7854     3.1756     3.8524     1.2523     5.6012 
   H  39    4.2176     3.2310     5.2739     5.6150     2.3841     6.3604 
   H  40    4.8028     3.3849     5.2843     5.7834     2.4815     6.9137 
   H  41    3.6604     2.5129     0.8810     1.7275     3.1959     4.2491 
   H  42    4.3971     2.3627     3.4759     4.2355     1.8917     6.1403 
   H  43    5.2782     4.0073     2.4617     3.1721     4.5445     5.6668 
   H  44    6.9911     5.0486     4.7829     5.6919     4.9904     8.1499 
   H  45    7.1694     5.1199     5.5067     6.4063     4.7679     8.6804 
   H  46    7.1899     5.2617     6.4538     7.2424     4.5552     9.0858 
   H  47    7.8186     5.8302     6.8071     7.6425     5.1976     9.6313 
   H  48    7.2623     5.2325     6.0404     6.8981     4.6890     8.9830 

              H  31      H  32      H  33      H  34      H  35      H  36
              ------------------------------------------------------------------
   H  31    0.0000 
   H  32    4.3897     0.0000 
   H  33    5.1268     0.8769     0.0000 
   H  34    1.0000     3.8905     4.7064     0.0000 
   H  35    1.7273     3.0482     3.8891     0.8957     0.0000 
   H  36    4.5747     2.8055     2.6197     4.6933     4.2317     0.0000 
   H  37    6.0813     2.9766     2.3071     6.0177     5.3897     1.7180 
   H  38    6.1200     3.5674     3.0015     6.1882     5.6516     1.5505 
   H  39    6.5380     2.3496     1.4812     6.1723     5.3669     3.1631 
   H  40    7.1996     3.2775     2.4050     6.9470     6.1926     3.2454 
   H  41    5.0515     5.1498     5.0847     5.6172     5.5328     2.4759 
   H  42    6.6934     4.1822     3.5739     6.7983     6.2799     2.1216 
   H  43    6.5039     6.6885     6.5307     7.1513     7.1251     3.9197 
   H  44    8.8930     7.3962     6.8617     9.2862     8.9783     4.8337 
   H  45    9.3336     7.0249     6.3443     9.5599     9.1068     4.8801 
   H  46    9.5723     6.2485     5.4151     9.5452     8.9077     5.0329 
   H  47   10.1656     7.0350     6.2193    10.2008     9.6013     5.5934 
   H  48    9.5591     6.7174     5.9494     9.6612     9.1123     4.9912 

              H  37      H  38      H  39      H  40      H  41      H  42
              ------------------------------------------------------------------
   H  37    0.0000 
   H  38    0.8103     0.0000 
   H  39    1.9436     2.7527     0.0000 
   H  40    1.6200     2.3173     1.0739     0.0000 
   H  41    3.7753     3.1270     5.5530     5.3922     0.0000 
   H  42    1.2834     0.6395     3.1345     2.4992     3.2669     0.0000 
   H  43    4.8755     4.1078     6.7817     6.4201     1.6200     4.0042 
   H  44    4.5923     3.8606     6.3862     5.5722     4.0042     3.3093 
   H  45    4.0527     3.5176     5.5452     4.5812     4.8891     2.8788 
   H  46    3.5278     3.4891     4.1902     3.1164     6.1143     3.0114 
   H  47    4.2141     4.0455     5.0415     3.9686     6.3666     3.4919 
   H  48    3.7854     3.4733     4.9249     3.8817     5.5541     2.8699 

              H  43      H  44      H  45      H  46      H  47      H  48
              ------------------------------------------------------------------
   H  43    0.0000 
   H  44    3.2669     0.0000 
   H  45    4.6049     1.6658     0.0000 
   H  46    6.3904     4.0151     2.4222     0.0000 
   H  47    6.4223     3.6941     2.0287     0.8769     0.0000 
   H  48    5.5509     2.8576     1.2104     1.2401     0.8769     0.0000 




ATOMIC CHARGES
   O   1   -0.3856029712
   O   2   -0.4950905178
   N   3   -0.2960374277
   N   4   -0.2549532831
   C   5   -0.0309558316
   C   6    0.0407859502
   C   7   -0.0311675514
   C   8   -0.0074635650
   C   9   -0.0367261090
   C  10    0.0057738942
   C  11   -0.0004393905
   C  12    0.0963050488
   C  13   -0.0865410361
   C  14   -0.0069514732
   C  15   -0.1023181887
   C  16    0.0095063940
   C  17   -0.0373096089
   C  18    0.0715280238
   C  19   -0.0104353355
   C  20    0.0286117394
   C  21   -0.0322793831
   C  22    0.1207936517
   C  23   -0.0179136660
   C  24    0.0787865213
   H  25    0.0307702948
   H  26    0.0491324337
   H  27    0.0284074007
   H  28    0.0284074007
   H  29    0.0357941348
   H  30    0.0280413213
   H  31    0.0280413213
   H  32    0.0432410226
   H  33    0.0432410226
   H  34    0.0426685980
   H  35    0.0426685980
   H  36    0.0659388284
   H  37    0.0569567942
   H  38    0.2102998446
   H  39    0.0531836212
   H  40    0.0531836212
   H  41    0.0636379601
   H  42    0.0660675176
   H  43    0.0829655338
   H  44    0.0640018183
   H  45    0.0654655717
   H  46    0.0659931520
   H  47    0.0659931520
   H  48    0.0659931520


BOND ANGLES
  12    1   38   C3   O3   HO    120.002
  22    2   24  Car   O3   C3    120.006
   6    3   10   C3   N3   C3     91.678
   6    3   11   C3   N3   C3    140.821
  10    3   11   C3   N3   C3    127.501
  18    4   20  Car  Nar  Car    119.999
   7    5    8   C3   C3   C3     98.459
   7    5    9   C3   C3   C3    127.865
   7    5   25   C3   C3   HC    165.297
   8    5    9   C3   C3   C3    133.676
   8    5   25   C3   C3   HC     66.837
   9    5   25   C3   C3   HC     66.838
   3    6    7   N3   C3   C3     91.678
   3    6   12   N3   C3   C3    133.321
   3    6   26   N3   C3   HC     66.658
   7    6   12   C3   C3   C3    135.001
   7    6   26   C3   C3   HC    158.336
  12    6   26   C3   C3   HC     66.663
   5    7    6   C3   C3   C3     75.367
   5    7   27   C3   C3   HC    170.240
   5    7   28   C3   C3   HC     94.883
   6    7   27   C3   C3   HC     94.873
   6    7   28   C3   C3   HC    170.249
  27    7   28   HC   C3   HC     94.878
   5    8   10   C3   C3   C3     83.825
   5    8   13   C3   C3   C2    141.175
   5    8   29   C3   C3   HC     70.587
  10    8   13   C3   C3   C2    135.000
  10    8   29   C3   C3   HC    154.411
  13    8   29   C2   C3   HC     70.589
   5    9   11   C3   C3   C3     97.500
   5    9   30   C3   C3   HC     87.497
   5    9   31   C3   C3   HC    174.998
  11    9   30   C3   C3   HC    175.003
  11    9   31   C3   C3   HC     87.503
  30    9   31   HC   C3   HC     87.501
   3   10    8   N3   C3   C3     90.001
   3   10   32   N3   C3   HC     89.996
   3   10   33   N3   C3   HC    179.974
   8   10   32   C3   C3   HC    179.974
   8   10   33   C3   C3   HC     90.003
  32   10   33   HC   C3   HC     90.000
   3   11    9   N3   C3   C3     82.500
   3   11   34   N3   C3   HC    174.998
   3   11   35   N3   C3   HC     92.503
   9   11   34   C3   C3   HC     92.497
   9   11   35   C3   C3   HC    175.003
  34   11   35   HC   C3   HC     92.499
   1   12    6   O3   C3   C3    119.999
   1   12   14   O3   C3  Car    120.001
   1   12   36   O3   C3   HC     59.999
   6   12   14   C3   C3  Car    120.001
   6   12   36   C3   C3   HC     59.999
  14   12   36  Car   C3   HC    179.974
   8   13   15   C3   C2   C2    119.999
   8   13   37   C3   C2   HC    120.001
  15   13   37   C2   C2   HC    120.001
  12   14   16   C3  Car  Car    120.001
  12   14   17   C3  Car  Car    120.001
  16   14   17  Car  Car  Car    119.999
  13   15   39   C2   C2   HC    120.001
  13   15   40   C2   C2   HC    120.002
  39   15   40   HC   C2   HC    119.997
  14   16   18  Car  Car  Car    120.001
  14   16   19  Car  Car  Car    119.120
  18   16   19  Car  Car  Car    120.879
  14   17   20  Car  Car  Car    120.001
  14   17   41  Car  Car   HC    120.002
  20   17   41  Car  Car   HC    119.997
   4   18   16  Nar  Car  Car    120.001
   4   18   21  Nar  Car  Car    119.116
  16   18   21  Car  Car  Car    120.884
  16   19   22  Car  Car  Car    119.563
  16   19   42  Car  Car   HC    120.214
  22   19   42  Car  Car   HC    120.223
   4   20   17  Nar  Car  Car    120.001
   4   20   43  Nar  Car   HC    120.002
  17   20   43  Car  Car   HC    119.997
  18   21   23  Car  Car  Car    119.554
  18   21   44  Car  Car   HC    120.218
  23   21   44  Car  Car   HC    120.228
   2   22   19   O3  Car  Car    120.223
   2   22   23   O3  Car  Car    120.219
  19   22   23  Car  Car  Car    119.558
  21   23   22  Car  Car  Car    119.563
  21   23   45  Car  Car   HC    120.217
  22   23   45  Car  Car   HC    120.221
   2   24   46   O3   C3   HC     90.003
   2   24   47   O3   C3   HC    179.974
   2   24   48   O3   C3   HC     89.993
  46   24   47   HC   C3   HC     90.008
  46   24   48   HC   C3   HC    179.974
  47   24   48   HC   C3   HC     89.995


TORSION ANGLES
  38    1   12    6    179.974
  38    1   12   14      0.026
  38    1   12   36    179.974
  24    2   22   19    179.974
  24    2   22   23      0.026
  22    2   24   46    179.974
  22    2   24   47      0.026
  22    2   24   48      0.026
  10    3    6    7    179.974
  10    3    6   12      0.026
  10    3    6   26      0.026
  11    3    6    7      0.026
  11    3    6   12    179.974
  11    3    6   26    179.974
   6    3   10    8      0.026
   6    3   10   32    179.974
   6    3   10   33    179.974
  11    3   10    8    179.974
  11    3   10   32      0.026
  11    3   10   33      0.026
   6    3   11    9      0.026
   6    3   11   34      0.026
   6    3   11   35    179.974
  10    3   11    9    179.974
  10    3   11   34    179.974
  10    3   11   35      0.026
  20    4   18   16      0.026
  20    4   18   21    179.974
  18    4   20   17      0.026
  18    4   20   43    179.974
   8    5    7    6      0.026
   8    5    7   27      0.026
   8    5    7   28    179.974
   9    5    7    6    179.974
   9    5    7   27    179.974
   9    5    7   28      0.026
  25    5    7    6      0.026
  25    5    7   27      0.026
  25    5    7   28    179.974
   7    5    8   10    179.974
   7    5    8   13      0.026
   7    5    8   29      0.026
   9    5    8   10      0.026
   9    5    8   13    179.974
   9    5    8   29    179.974
  25    5    8   10      0.026
  25    5    8   13    179.974
  25    5    8   29    179.974
   7    5    9   11    179.974
   7    5    9   30      0.026
   7    5    9   31      0.026
   8    5    9   11      0.026
   8    5    9   30    179.974
   8    5    9   31    179.974
  25    5    9   11      0.026
  25    5    9   30    179.974
  25    5    9   31    179.974
   3    6    7    5      0.026
   3    6    7   27    179.974
   3    6    7   28      0.026
  12    6    7    5    179.974
  12    6    7   27      0.026
  12    6    7   28    179.974
  26    6    7    5      0.026
  26    6    7   27    179.974
  26    6    7   28      0.026
   3    6   12    1      0.026
   3    6   12   14    179.974
   3    6   12   36      0.026
   7    6   12    1    179.974
   7    6   12   14      0.026
   7    6   12   36    179.974
  26    6   12    1      0.026
  26    6   12   14    179.974
  26    6   12   36      0.026
   5    8   10    3      0.026
   5    8   10   32      0.026
   5    8   10   33    179.974
  13    8   10    3    179.974
  13    8   10   32    179.974
  13    8   10   33      0.026
  29    8   10    3      0.026
  29    8   10   32      0.026
  29    8   10   33    179.974
   5    8   13   15    179.974
   5    8   13   37      0.026
  10    8   13   15      0.026
  10    8   13   37    179.974
  29    8   13   15    179.974
  29    8   13   37      0.026
   5    9   11    3      0.026
   5    9   11   34    179.974
   5    9   11   35      0.026
  30    9   11    3    179.974
  30    9   11   34      0.026
  30    9   11   35    179.974
  31    9   11    3    179.974
  31    9   11   34      0.026
  31    9   11   35    179.974
   1   12   14   16      0.026
   1   12   14   17    179.974
   6   12   14   16    179.974
   6   12   14   17      0.026
  36   12   14   16    180.000
  36   12   14   17    180.000
   8   13   15   39      0.026
   8   13   15   40    179.974
  37   13   15   39    179.974
  37   13   15   40      0.026
  12   14   16   18    179.974
  12   14   16   19      0.026
  17   14   16   18      0.026
  17   14   16   19    179.974
  12   14   17   20    179.974
  12   14   17   41      0.026
  16   14   17   20      0.026
  16   14   17   41    179.974
  14   16   18    4      0.026
  14   16   18   21    179.974
  19   16   18    4    179.974
  19   16   18   21      0.026
  14   16   19   22    179.974
  14   16   19   42      0.026
  18   16   19   22      0.026
  18   16   19   42    179.974
  14   17   20    4      0.026
  14   17   20   43    179.974
  41   17   20    4    179.974
  41   17   20   43      0.026
   4   18   21   23    179.974
   4   18   21   44      0.026
  16   18   21   23      0.026
  16   18   21   44    179.974
  16   19   22    2    179.974
  16   19   22   23      0.026
  42   19   22    2      0.026
  42   19   22   23    179.974
  18   21   23   22      0.026
  18   21   23   45    179.974
  44   21   23   22    179.974
  44   21   23   45      0.026
   2   22   23   21    179.974
   2   22   23   45      0.026
  19   22   23   21      0.026
  19   22   23   45    179.974


CHIRAL ATOMS
  19   22   23   45    179.974
  19   22   23   45    179.974
  19   22   23   45    179.974
  19   22   23   45    179.974
  19   22   23   45    179.974