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[H]C([H])([H])C([H])([H])C1([H])OC2(C([H])([H])C2([H])[H])C1([H])[H] | 0.255492 | 0.261897 | 0.010119 | 0.023276 | 0.260471 | 0.278607 | 0.003212 | 0.018809 | 0.260471 | 0.278607 | 0.003212 | 0.018809 | 0.263155 | 0.273022 | 0.0047 | 0.0172 |
[H]OC([H])(C([H])([H])[H])C(C#N)(C([H])([H])[H])C([H])([H])[H] | 0.276727 | 0.310997 | 0.014726 | 0.001244 | 0.278843 | 0.28568 | 0.006009 | 0.013526 | 0.278843 | 0.28568 | 0.006009 | 0.013526 | 0.276392 | 0.281452 | 0.0097 | 0.0019 |
[H]C1=C([H])C([H])([H])C2([H])C([H])([H])C2([H])C1=O | 0.143702 | 0.232388 | 0.00098 | 0.189363 | 0.136768 | 0.215783 | 0.000635 | 0.120167 | 0.136768 | 0.215783 | 0.000635 | 0.120167 | 0.14534 | 0.220231 | 0.0007 | 0.1957 |
[H]c1oc([H])c2c1OC([H])([H])O2 | 0.24316 | 0.253492 | 0.16148 | 0.007066 | 0.22957 | 0.241835 | 0.100967 | 0.163256 | 0.22957 | 0.241835 | 0.100967 | 0.163256 | 0.230359 | 0.231535 | 0.1063 | 0.1641 |
[H]N(C(=O)C([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])[H] | 0.218133 | 0.252095 | 0.00141 | 0.000531 | 0.214912 | 0.264083 | 0.001849 | 0.000568 | 0.214912 | 0.264083 | 0.001849 | 0.000568 | 0.21588 | 0.2522 | 0.0014 | 0 |
[H]OC12C([H])=C([H])C([H])([H])C1([H])C2([H])[H] | 0.243096 | 0.260678 | 0.105656 | 0.006607 | 0.231004 | 0.243813 | 0.093465 | 0.003397 | 0.231004 | 0.243813 | 0.093465 | 0.003397 | 0.2332 | 0.25855 | 0.1163 | 0.0081 |
[H]C#CC(O[H])(C(=O)N([H])[H])C([H])([H])[H] | 0.212063 | 0.254706 | 0.005739 | 0.001711 | 0.204908 | 0.233456 | 0.009501 | 0.000298 | 0.204908 | 0.233456 | 0.009501 | 0.000298 | 0.208534 | 0.232068 | 0.0062 | 0.0001 |
[H]C#CC([H])([H])C1([H])OC1([H])C([H])([H])[H] | 0.271133 | 0.282887 | 0.000076 | 0.008184 | 0.24916 | 0.260159 | 0.000091 | 0.005865 | 0.24916 | 0.260159 | 0.000091 | 0.005865 | 0.242483 | 0.252207 | 0.0001 | 0.0028 |
[H]C(=O)C(=O)OC([H])([H])C#N | 0.132528 | 0.191574 | 0.000028 | 0.00033 | 0.121218 | 0.179765 | 0 | 0.000365 | 0.121218 | 0.179765 | 0 | 0.000365 | 0.124808 | 0.184654 | 0 | 0.0003 |
[H]C1([H])OC([H])(C([H])([H])[H])OC([H])([H])C1=O | 0.152717 | 0.249418 | 0.000391 | 0.006062 | 0.147282 | 0.224686 | 0.000445 | 0.010685 | 0.147282 | 0.224686 | 0.000445 | 0.010685 | 0.151084 | 0.246485 | 0.0004 | 0.013 |
[H]c1noc2c1c([H])c([H])n2[H] | 0.206979 | 0.231347 | 0.153012 | 0.047087 | 0.205418 | 0.229413 | 0.109317 | 0.067706 | 0.205418 | 0.229413 | 0.109317 | 0.067706 | 0.207207 | 0.228945 | 0.1599 | 0.0245 |
[H]OC([H])([H])C1(C([H])([H])[H])C2([H])C([H])([H])C1([H])C2([H])[H] | 0.26145 | 0.312863 | 0.008125 | 0.031799 | 0.274676 | 0.316311 | 0.00332 | 0.006044 | 0.274676 | 0.316311 | 0.00332 | 0.006044 | 0.263066 | 0.311436 | 0.0054 | 0.029 |
[H]OC([H])([H])C(C#N)(N([H])[H])C([H])([H])O[H] | 0.267076 | 0.287303 | 0.009162 | 0.010752 | 0.25838 | 0.264871 | 0.003791 | 0.010235 | 0.25838 | 0.264871 | 0.003791 | 0.010235 | 0.263856 | 0.279005 | 0.0089 | 0.0014 |
[H]N([H])C1(C#N)C([H])([H])N(C([H])([H])[H])C1([H])[H] | 0.231009 | 0.236411 | 0.003489 | 0.047749 | 0.222247 | 0.226773 | 0.00013 | 0.002002 | 0.222247 | 0.226773 | 0.00013 | 0.002002 | 0.236397 | 0.245173 | 0.0025 | 0 |
[H]C([H])([H])C1([H])C2([H])OC1([H])C2([H])C([H])([H])[H] | 0.251626 | 0.268892 | 0.00975 | 0.012928 | 0.27654 | 0.291452 | 0.005115 | 0.008158 | 0.27654 | 0.291452 | 0.005115 | 0.008158 | 0.267998 | 0.291297 | 0.004 | 0.0076 |
[H]C(=O)N(C([H])=O)C([H])([H])C([H])=O | 0.157282 | 0.164759 | 0.001448 | 0.001831 | 0.151786 | 0.15577 | 0.000895 | 0.001557 | 0.151786 | 0.15577 | 0.000895 | 0.001557 | 0.152172 | 0.159191 | 0.0009 | 0.0017 |
[H]C([H])([H])C1([H])C2([H])C([H])([H])C3([H])C1([H])C23[H] | 0.278816 | 0.289161 | 0.014972 | 0.001841 | 0.291543 | 0.308223 | 0.008629 | 0.006275 | 0.291543 | 0.308223 | 0.008629 | 0.006275 | 0.284271 | 0.291147 | 0.0096 | 0.0032 |
[H]C(=O)OC([H])([H])C(=O)OC([H])([H])[H] | 0.218751 | 0.225905 | 0.001669 | 0.001041 | 0.211625 | 0.219087 | 0.002045 | 0.001691 | 0.211625 | 0.219087 | 0.002045 | 0.001691 | 0.211004 | 0.21982 | 0.0017 | 0.001 |
[H]c1nn(C([H])([H])[H])c(C([H])([H])C([H])([H])[H])c1[H] | 0.235241 | 0.254164 | 0.077169 | 0.153454 | 0.243087 | 0.248623 | 0.107102 | 0.146033 | 0.243087 | 0.248623 | 0.107102 | 0.146033 | 0.239617 | 0.245118 | 0.1492 | 0.1038 |
[H]N([H])C([H])([H])C([H])(C#N)N([H])[H] | 0.250616 | 0.260228 | 0.003147 | 0.041955 | 0.23834 | 0.258287 | 0.002574 | 0.001255 | 0.23834 | 0.258287 | 0.002574 | 0.001255 | 0.243876 | 0.252126 | 0.0014 | 0.0289 |
[H]N1C([H])(C#N)C([H])([H])C1(C([H])([H])[H])C([H])([H])[H] | 0.237298 | 0.257843 | 0.005696 | 0.00316 | 0.230536 | 0.245402 | 0.002329 | 0.000763 | 0.230536 | 0.245402 | 0.002329 | 0.000763 | 0.238018 | 0.257006 | 0.0043 | 0.0016 |
[H]C1([H])OC1([H])C1([H])C(=O)C([H])([H])C1([H])[H] | 0.16098 | 0.255263 | 0.000481 | 0.008576 | 0.156231 | 0.227264 | 0.000639 | 0.007411 | 0.156231 | 0.227264 | 0.000639 | 0.007411 | 0.157166 | 0.262489 | 0.0004 | 0.0057 |
[H]N([H])C(=O)C([H])([H])C([H])(OC([H])([H])[H])C([H])([H])[H] | 0.212964 | 0.267147 | 0.001153 | 0.033534 | 0.209425 | 0.273565 | 0.001482 | 0.017111 | 0.209425 | 0.273565 | 0.001482 | 0.017111 | 0.20964 | 0.276307 | 0.0009 | 0.0283 |
[H]C#CC1([H])C([H])([H])C1([H])C([H])([H])C([H])=O | 0.161523 | 0.251502 | 0.000806 | 0.006107 | 0.15567 | 0.219194 | 0.001039 | 0.02364 | 0.15567 | 0.219194 | 0.001039 | 0.02364 | 0.156365 | 0.22678 | 0.0007 | 0.0033 |
[H]C([H])([H])C([H])([H])C1([H])OC1([H])C1([H])C([H])([H])C1([H])[H] | 0.285457 | 0.293746 | 0.055853 | 0.018397 | 0.295922 | 0.301052 | 0.028425 | 0.044724 | 0.295922 | 0.301052 | 0.028425 | 0.044724 | 0.295138 | 0.300518 | 0.0237 | 0.0233 |
[H]N([H])C([H])(C#N)C1([H])OC1([H])C([H])([H])[H] | 0.255939 | 0.282658 | 0.025899 | 0.053321 | 0.244901 | 0.260407 | 0.008392 | 0.00725 | 0.244901 | 0.260407 | 0.008392 | 0.00725 | 0.248995 | 0.276318 | 0.0201 | 0.003 |
[H]N([H])C(=O)C1(C([H])([H])[H])N(C([H])([H])[H])C1([H])[H] | 0.208054 | 0.255662 | 0.001754 | 0.020242 | 0.204578 | 0.250636 | 0.002875 | 0.040392 | 0.204578 | 0.250636 | 0.002875 | 0.040392 | 0.206101 | 0.259119 | 0.0018 | 0.0548 |
[H]C1([H])OC([H])([H])C([H])(N2C([H])([H])C2([H])[H])C1([H])[H] | 0.261322 | 0.272526 | 0.075981 | 0.011439 | 0.271718 | 0.277265 | 0.058748 | 0.007907 | 0.271718 | 0.277265 | 0.058748 | 0.007907 | 0.271133 | 0.279479 | 0.0565 | 0.0133 |
[H]C([H])([H])C1([H])OC(=O)C([H])(C([H])([H])[H])C1([H])[H] | 0.217914 | 0.284306 | 0.000368 | 0.018709 | 0.212508 | 0.291375 | 0.000686 | 0.069994 | 0.212508 | 0.291375 | 0.000686 | 0.069994 | 0.212962 | 0.293304 | 0.0004 | 0.0635 |
[H]N([H])C(=O)OC([H])([H])C1([H])C([H])([H])C1([H])[H] | 0.264818 | 0.281133 | 0.000598 | 0.014755 | 0.259692 | 0.296493 | 0.00038 | 0.010593 | 0.259692 | 0.296493 | 0.00038 | 0.010593 | 0.258197 | 0.278009 | 0.0006 | 0.0124 |
[H]C1([H])C2([H])N3C4([H])C([H])([H])C4([H])C2([H])C31[H] | 0.253908 | 0.265257 | 0.006732 | 0.037184 | 0.275679 | 0.28063 | 0.006058 | 0.006386 | 0.275679 | 0.28063 | 0.006058 | 0.006386 | 0.26845 | 0.276373 | 0.008 | 0.0061 |
[H]C1=C([H])C2([H])C([H])(C1([H])[H])C2([H])C([H])([H])C([H])([H])[H] | 0.239976 | 0.262752 | 0.12762 | 0.001355 | 0.231661 | 0.253392 | 0.13015 | 0.014959 | 0.231661 | 0.253392 | 0.13015 | 0.014959 | 0.229963 | 0.258182 | 0.1317 | 0.0004 |
[H]OC([H])([H])C([H])([H])c1nonc1[H] | 0.235244 | 0.280945 | 0.058004 | 0.064357 | 0.217345 | 0.218531 | 0.000145 | 0.003051 | 0.217345 | 0.218531 | 0.000145 | 0.003051 | 0.221246 | 0.244038 | 0.0002 | 0.0705 |
[H]OC1([H])c2c([H])c([H])c([H])n2C1([H])[H] | 0.224314 | 0.236487 | 0.052268 | 0.114907 | 0.227693 | 0.239596 | 0.108788 | 0.051594 | 0.227693 | 0.239596 | 0.108788 | 0.051594 | 0.221598 | 0.234887 | 0.1359 | 0.0222 |
[H]N1C([H])([H])C12C([H])([H])OC2([H])[H] | 0.246736 | 0.258571 | 0.002943 | 0.004866 | 0.257748 | 0.271447 | 0.001188 | 0.004265 | 0.257748 | 0.271447 | 0.001188 | 0.004265 | 0.249363 | 0.262148 | 0.003 | 0.0039 |
[H]c1nnn(C2([H])C([H])([H])C2([H])[H])c1[H] | 0.222366 | 0.235583 | 0.004546 | 0.122643 | 0.210004 | 0.241312 | 0.005626 | 0.174108 | 0.210004 | 0.241312 | 0.005626 | 0.174108 | 0.216637 | 0.237243 | 0.006 | 0.16 |
[H]OC1([H])C2([H])OC2([H])C2([H])C([H])([H])C12[H] | 0.263267 | 0.280049 | 0.002476 | 0.001947 | 0.272096 | 0.283918 | 0.000531 | 0.000236 | 0.272096 | 0.283918 | 0.000531 | 0.000236 | 0.267932 | 0.286274 | 0.0023 | 0.0013 |
[H]C1=C(C([H])([H])[H])C2([H])N([H])C2([H])C1=O | 0.137315 | 0.195151 | 0.000499 | 0.014582 | 0.129398 | 0.177749 | 0.000391 | 0.004315 | 0.129398 | 0.177749 | 0.000391 | 0.004315 | 0.139118 | 0.189597 | 0.0003 | 0.0352 |
[H]C1=C(C([H])([H])[H])C(=O)C([H])([H])N([H])C1([H])[H] | 0.142019 | 0.188079 | 0.000408 | 0.016399 | 0.133242 | 0.162024 | 0.001198 | 0.009118 | 0.133242 | 0.162024 | 0.001198 | 0.009118 | 0.142367 | 0.18292 | 0.0006 | 0.0204 |
[H]Oc1nc([H])n([H])c1[H] | 0.218077 | 0.225974 | 0.106738 | 0.000258 | 0.222783 | 0.230431 | 0.112342 | 0.000155 | 0.222783 | 0.230431 | 0.112342 | 0.000155 | 0.219669 | 0.219812 | 0.0002 | 0.1321 |
[H]N=C1N([H])C(=O)C([H])([H])N1[H] | 0.211013 | 0.239123 | 0.001932 | 0.133923 | 0.204172 | 0.218843 | 0.00336 | 0.087387 | 0.204172 | 0.218843 | 0.00336 | 0.087387 | 0.207152 | 0.236544 | 0.0015 | 0.1143 |
[H]N=C1OC([H])([H])C(=O)C([H])([H])O1 | 0.160668 | 0.245655 | 0.000539 | 0.000467 | 0.153988 | 0.204885 | 0.000401 | 0.000019 | 0.153988 | 0.204885 | 0.000401 | 0.000019 | 0.157287 | 0.237246 | 0.0002 | 0.0001 |
[H]C1=C([H])C2(C([H])([H])[H])OC2(C([H])([H])[H])C1([H])[H] | 0.217352 | 0.245425 | 0.004921 | 0.097247 | 0.213328 | 0.235439 | 0.002005 | 0.083997 | 0.213328 | 0.235439 | 0.002005 | 0.083997 | 0.228298 | 0.236291 | 0.003 | 0.1172 |
[H]N([H])C(=O)OC1([H])C([H])([H])OC1([H])[H] | 0.261193 | 0.265293 | 0.000162 | 0.000838 | 0.25986 | 0.273079 | 0.000393 | 0.001855 | 0.25986 | 0.273079 | 0.000393 | 0.001855 | 0.258554 | 0.266028 | 0.0005 | 0.0004 |
[H]N([H])C(OC([H])([H])C(=O)[O-])=[N+]([H])[H] | 0.173115 | 0.175633 | 0.000049 | 0.025354 | 0.120161 | 0.129403 | 0.000037 | 0.000031 | 0.120161 | 0.129403 | 0.000037 | 0.000031 | 0.168775 | 0.179873 | 0 | 0.0137 |
[H]ON=C1C([H])([H])C([H])([H])C([H])([H])C1([H])C([H])([H])[H] | 0.228585 | 0.247877 | 0.003534 | 0.214481 | 0.220889 | 0.247597 | 0.003107 | 0.182206 | 0.220889 | 0.247597 | 0.003107 | 0.182206 | 0.226001 | 0.249741 | 0.0027 | 0.2056 |
[H]N([H])C(C(C#N)=N[O-])=[N+]([H])[H] | 0.082855 | 0.164547 | 0.000575 | 0.323623 | 0.074718 | 0.166531 | 0.000484 | 0.003731 | 0.074718 | 0.166531 | 0.000484 | 0.003731 | 0.078875 | 0.173876 | 0.0005 | 0.2812 |
[H]OC([H])([H])C(O[H])(C(=O)N([H])[H])C([H])([H])[H] | 0.215735 | 0.266072 | 0.001179 | 0.011805 | 0.212396 | 0.267814 | 0.002059 | 0.007335 | 0.212396 | 0.267814 | 0.002059 | 0.007335 | 0.212955 | 0.268829 | 0.0012 | 0.0041 |
[H]C1=C([H])C([H])(C([H])([H])C([H])([H])[H])C([H])([H])C1=O | 0.144013 | 0.237288 | 0.000217 | 0.355764 | 0.138316 | 0.226316 | 0.000123 | 0.294708 | 0.138316 | 0.226316 | 0.000123 | 0.294708 | 0.145902 | 0.226479 | 0.0002 | 0.3317 |
[H]C(=O)C1([H])C([H])([H])C2(N([H])C2([H])[H])C1([H])[H] | 0.161006 | 0.256483 | 0.000036 | 0.016773 | 0.155226 | 0.210608 | 0.000015 | 0.014987 | 0.155226 | 0.210608 | 0.000015 | 0.014987 | 0.156052 | 0.252784 | 0 | 0.0199 |
[H]OC1([H])C([H])([H])C1(C([H])([H])[H])C([H])([H])OC([H])([H])[H] | 0.258335 | 0.272295 | 0.02569 | 0.008383 | 0.255899 | 0.271229 | 0.012827 | 0.003948 | 0.255899 | 0.271229 | 0.012827 | 0.003948 | 0.25884 | 0.271798 | 0.0181 | 0.0044 |
[H]C#CC([H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])O[H] | 0.271375 | 0.283008 | 0.000103 | 0.003853 | 0.250456 | 0.261136 | 0.00003 | 0.00478 | 0.250456 | 0.261136 | 0.00003 | 0.00478 | 0.243453 | 0.252593 | 0 | 0.0034 |
[H]C([H])([H])C12N3C1([H])C1([H])C3([H])C12C([H])([H])[H] | 0.220455 | 0.232216 | 0.003725 | 0.001197 | 0.236293 | 0.239178 | 0.003629 | 0.000881 | 0.236293 | 0.239178 | 0.003629 | 0.000881 | 0.231105 | 0.237298 | 0.0038 | 0.0006 |
[H]Oc1c(C([H])([H])C([H])([H])[H])oc([H])c1[H] | 0.212004 | 0.218379 | 0.149942 | 0.008102 | 0.2107 | 0.226948 | 0.186936 | 0.001313 | 0.2107 | 0.226948 | 0.186936 | 0.001313 | 0.207479 | 0.213969 | 0.1799 | 0.0113 |
[H]OC1(C([H])([H])[H])C([H])([H])C2([H])OC2([H])C1([H])[H] | 0.268974 | 0.293028 | 0.016462 | 0.019157 | 0.283175 | 0.308718 | 0.007805 | 0.029685 | 0.283175 | 0.308718 | 0.007805 | 0.029685 | 0.271206 | 0.308312 | 0.011 | 0.0113 |
[H]OC([H])([H])C1(C#N)C([H])([H])C1([H])[H] | 0.282725 | 0.29051 | 0.002534 | 0.005687 | 0.264088 | 0.273274 | 0.002359 | 0.003802 | 0.264088 | 0.273274 | 0.002359 | 0.003802 | 0.262173 | 0.277582 | 0.002 | 0.008 |
[H]C([H])([H])C(=O)C1([H])OC1(C([H])([H])[H])C([H])([H])[H] | 0.160713 | 0.225712 | 0.000632 | 0.015983 | 0.155433 | 0.213354 | 0.00067 | 0.010654 | 0.155433 | 0.213354 | 0.00067 | 0.010654 | 0.157838 | 0.230352 | 0.0005 | 0.0141 |
[H]N=C(C(=O)OC([H])([H])[H])N([H])C([H])([H])[H] | 0.177163 | 0.193112 | 0.000718 | 0.08862 | 0.165401 | 0.176956 | 0.000273 | 0.050962 | 0.165401 | 0.176956 | 0.000273 | 0.050962 | 0.174376 | 0.187881 | 0.0004 | 0.0697 |
[H]C1=C([H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])C1([H])[H] | 0.270361 | 0.284658 | 0.089954 | 0.19172 | 0.264426 | 0.277533 | 0.17287 | 0.11406 | 0.264426 | 0.277533 | 0.17287 | 0.11406 | 0.256643 | 0.268586 | 0.1536 | 0.1221 |
[H]N=C1OC([H])([H])C([H])([H])C([H])([H])O1 | 0.265015 | 0.268784 | 0.10335 | 0.048105 | 0.256894 | 0.26923 | 0.011183 | 0.110878 | 0.256894 | 0.26923 | 0.011183 | 0.110878 | 0.259233 | 0.266598 | 0.0154 | 0.1252 |
[H]Oc1noc([H])c1N([H])[H] | 0.210167 | 0.217575 | 0.100822 | 0.014119 | 0.208932 | 0.225393 | 0.104824 | 0.002849 | 0.208932 | 0.225393 | 0.104824 | 0.002849 | 0.206675 | 0.214326 | 0.0908 | 0.0235 |
[H]C([H])([H])C([H])(C#N)C(F)(F)F | 0.314298 | 0.329778 | 0.000253 | 0.005247 | 0.284813 | 0.300255 | 0.000175 | 0.003761 | 0.284813 | 0.300255 | 0.000175 | 0.003761 | 0.279273 | 0.292984 | 0.0002 | 0.0031 |
[H]C1([H])C([H])([H])C2([H])C([H])([H])C2([H])C1([H])[H] | 0.294259 | 0.306532 | 0.014756 | 0.000918 | 0.298053 | 0.310537 | 0.012573 | 0.000004 | 0.298053 | 0.310537 | 0.012573 | 0.000004 | 0.290202 | 0.302895 | 0.0096 | 0 |
[H]C([H])([H])C1([H])C([H])([H])C1([H])C([H])([H])C1([H])OC1([H])[H] | 0.292954 | 0.29771 | 0.022727 | 0.001159 | 0.304154 | 0.305302 | 0.00281 | 0.007751 | 0.304154 | 0.305302 | 0.00281 | 0.007751 | 0.296332 | 0.299742 | 0.0095 | 0.004 |
[H]c1nc(F)c([H])c(=O)o1 | 0.188833 | 0.243266 | 0.112934 | 0.080757 | 0.184738 | 0.186792 | 0.099313 | 0.000002 | 0.184738 | 0.186792 | 0.099313 | 0.000002 | 0.187502 | 0.201585 | 0.1175 | 0.0005 |
[H]C(=O)C1([H])C([H])([H])C2([H])C([H])([H])C1([H])C2([H])[H] | 0.159952 | 0.281057 | 0.000089 | 0.034328 | 0.154563 | 0.269248 | 0.000075 | 0.001499 | 0.154563 | 0.269248 | 0.000075 | 0.001499 | 0.155284 | 0.284205 | 0.0001 | 0.0023 |
[H]C([H])([H])C([H])(C([H])([H])[H])C1([H])C2([H])C([H])([H])C1([H])C2([H])[H] | 0.325496 | 0.328505 | 0.00262 | 0.039032 | 0.329539 | 0.332873 | 0.006458 | 0.025303 | 0.329539 | 0.332873 | 0.006458 | 0.025303 | 0.324214 | 0.32783 | 0.0022 | 0.025 |
[H]N(C([H])([H])C([H])([H])[H])C([H])([H])C(F)(F)F | 0.24269 | 0.289854 | 0.003818 | 0.046192 | 0.250213 | 0.289393 | 0.005009 | 0.031217 | 0.250213 | 0.289393 | 0.005009 | 0.031217 | 0.240102 | 0.28656 | 0.0027 | 0.0319 |
[H]C([H])([H])C([H])([H])C12OC1([H])C([H])(C([H])([H])[H])C2([H])[H] | 0.271249 | 0.275674 | 0.025017 | 0.012828 | 0.284664 | 0.29057 | 0.041819 | 0.005454 | 0.284664 | 0.29057 | 0.041819 | 0.005454 | 0.284194 | 0.286476 | 0.0277 | 0.013 |
[H]C1=C([H])C2(C([H])([H])[H])C(=O)C1([H])C2([H])[H] | 0.189921 | 0.212992 | 0.001141 | 0.036725 | 0.184373 | 0.211062 | 0.001038 | 0.000419 | 0.184373 | 0.211062 | 0.001038 | 0.000419 | 0.183019 | 0.222381 | 0.0011 | 0.0007 |
[H]C(=O)C([H])([H])C1([H])N([H])C1([H])[H] | 0.162399 | 0.254158 | 0.000133 | 0.001145 | 0.156547 | 0.204355 | 0.000166 | 0.000132 | 0.156547 | 0.204355 | 0.000166 | 0.000132 | 0.156945 | 0.237478 | 0.0001 | 0.0004 |
[H]N1C([H])(C([H])([H])[H])C1(C([H])([H])[H])C([H])([H])OC([H])([H])[H] | 0.258023 | 0.271973 | 0.012272 | 0.040048 | 0.265906 | 0.284492 | 0.01024 | 0.048539 | 0.265906 | 0.284492 | 0.01024 | 0.048539 | 0.259994 | 0.277707 | 0.0097 | 0.0402 |
[H]OC([H])([H])C([H])(O[H])C([H])([H])C#CC([H])([H])[H] | 0.270242 | 0.280699 | 0.000656 | 0.009943 | 0.243815 | 0.255357 | 0.000799 | 0.008047 | 0.243815 | 0.255357 | 0.000799 | 0.008047 | 0.241483 | 0.252093 | 0.0004 | 0.0038 |
[H]OC(C([H])([H])C([H])([H])[H])(C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])[H] | 0.26607 | 0.310248 | 0.014372 | 0.001177 | 0.275513 | 0.314097 | 0.006093 | 0.000475 | 0.275513 | 0.314097 | 0.006093 | 0.000475 | 0.269494 | 0.314313 | 0.0084 | 0.0006 |
[H]C(=O)C([H])([H])OC(=O)C([H])([H])C([H])([H])[H] | 0.162767 | 0.22749 | 0.000223 | 0.000529 | 0.157772 | 0.222073 | 0.000163 | 0.001414 | 0.157772 | 0.222073 | 0.000163 | 0.001414 | 0.157379 | 0.222175 | 0.0002 | 0.0006 |
[H]OC([H])([H])c1nn([H])c([H])c1N([H])[H] | 0.203039 | 0.214831 | 0.089448 | 0.007668 | 0.202926 | 0.224797 | 0.088143 | 0.019663 | 0.202926 | 0.224797 | 0.088143 | 0.019663 | 0.205664 | 0.210346 | 0.1023 | 0.0103 |
[H]OC1([H])C2([H])C([H])([H])C([H])([H])C12[H] | 0.260412 | 0.28915 | 0.011044 | 0.004404 | 0.273345 | 0.29288 | 0.002731 | 0.006337 | 0.273345 | 0.29288 | 0.002731 | 0.006337 | 0.259064 | 0.285303 | 0.0064 | 0.0039 |
[H]C([H])([H])C1([H])C2([H])C3([H])C([H])([H])C3(C([H])([H])[H])C12[H] | 0.286541 | 0.294682 | 0.019255 | 0.013459 | 0.298643 | 0.305829 | 0.016098 | 0.010029 | 0.298643 | 0.305829 | 0.016098 | 0.010029 | 0.286417 | 0.295314 | 0.0146 | 0.0102 |
[H]OC([H])([H])C1(C([H])([H])[H])N([H])C1([H])C#N | 0.266027 | 0.273397 | 0.042156 | 0.003912 | 0.249126 | 0.264953 | 0.030952 | 0.027718 | 0.249126 | 0.264953 | 0.030952 | 0.027718 | 0.25497 | 0.27024 | 0.0354 | 0.009 |
[H]OC1([H])C2([H])N3C([H])(C([H])([H])[H])C3([H])C12[H] | 0.225635 | 0.236997 | 0.025513 | 0.008435 | 0.232937 | 0.244105 | 0.0357 | 0.006609 | 0.232937 | 0.244105 | 0.0357 | 0.006609 | 0.229353 | 0.238757 | 0.0196 | 0.0096 |
[H]C([H])([H])C12C3([H])C4([H])C3([H])C1([H])C42[H] | 0.239791 | 0.244818 | 0.003965 | 0.004021 | 0.259532 | 0.264006 | 0.004975 | 0.000914 | 0.259532 | 0.264006 | 0.004975 | 0.000914 | 0.246301 | 0.251792 | 0.0039 | 0.0031 |
[H]OC([H])([H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H] | 0.265108 | 0.319816 | 0.000607 | 0.019924 | 0.277851 | 0.304314 | 0.000796 | 0.007752 | 0.277851 | 0.304314 | 0.000796 | 0.007752 | 0.262074 | 0.31317 | 0.0002 | 0.0139 |
[H]c1nnn(C([H])([H])C([H])([H])[H])n1 | 0.224419 | 0.246437 | 0.006147 | 0.074937 | 0.213925 | 0.235828 | 0.007101 | 0.000092 | 0.213925 | 0.235828 | 0.007101 | 0.000092 | 0.222017 | 0.240212 | 0.0074 | 0.0001 |
[H]C(=O)C1([H])C([H])=C([H])C(=O)C1([H])[H] | 0.146623 | 0.164342 | 0.000151 | 0.000261 | 0.14044 | 0.158995 | 0.000087 | 0.000259 | 0.14044 | 0.158995 | 0.000087 | 0.000259 | 0.147765 | 0.158636 | 0.0002 | 0.0003 |
[H]N=C1N([H])C(=O)C2([H])N([H])C12[H] | 0.194134 | 0.223915 | 0.00419 | 0.02143 | 0.183676 | 0.205227 | 0.004419 | 0.010474 | 0.183676 | 0.205227 | 0.004419 | 0.010474 | 0.190935 | 0.217677 | 0.0034 | 0.012 |
[H]OC([H])([H])C1([H])N([H])C1([H])C#CC([H])([H])[H] | 0.246929 | 0.263832 | 0.002605 | 0.010936 | 0.227524 | 0.240408 | 0.002782 | 0.010943 | 0.227524 | 0.240408 | 0.002782 | 0.010943 | 0.227541 | 0.239293 | 0.0032 | 0.0039 |
[H]N([H])C([H])([H])C1(C#N)OC1([H])C([H])([H])[H] | 0.251848 | 0.273018 | 0.01898 | 0.006612 | 0.234409 | 0.251773 | 0.018845 | 0.005214 | 0.234409 | 0.251773 | 0.018845 | 0.005214 | 0.2455 | 0.263438 | 0.0183 | 0.0134 |
[H]C#CC([H])(C([H])([H])O[H])C1([H])N([H])C1([H])[H] | 0.268576 | 0.274504 | 0.000208 | 0.008724 | 0.245529 | 0.248463 | 0.001075 | 0.001968 | 0.245529 | 0.248463 | 0.001075 | 0.001968 | 0.241245 | 0.2522 | 0.0002 | 0.0036 |
[H]OC1(C([H])([H])[H])C([H])([H])C(=O)C1([H])[H] | 0.160798 | 0.25661 | 0.000022 | 0.012264 | 0.156065 | 0.226833 | 0.000036 | 0.001504 | 0.156065 | 0.226833 | 0.000036 | 0.001504 | 0.156978 | 0.250134 | 0 | 0.0021 |
[H]N1C([H])([H])C2(C#N)C([H])([H])C12[H] | 0.230828 | 0.239066 | 0.03392 | 0.017394 | 0.221423 | 0.235936 | 0.035556 | 0.033909 | 0.221423 | 0.235936 | 0.035556 | 0.033909 | 0.22904 | 0.236059 | 0.0341 | 0.0008 |
[H]C([H])([H])C([H])([H])C1([H])C([H])([H])OC1([H])C([H])([H])[H] | 0.265009 | 0.271223 | 0.02295 | 0.007681 | 0.276856 | 0.282306 | 0.0209 | 0.007397 | 0.276856 | 0.282306 | 0.0209 | 0.007397 | 0.273996 | 0.280555 | 0.0128 | 0.0164 |
[H]C([H])([H])C([H])([H])C12C([H])([H])C([H])(C1([H])[H])C2([H])C([H])([H])[H] | 0.310499 | 0.321502 | 0.003198 | 0.021547 | 0.321629 | 0.334604 | 0.011778 | 0.029577 | 0.321629 | 0.334604 | 0.011778 | 0.029577 | 0.312553 | 0.324 | 0.007 | 0.0182 |
[H]C1=C([H])N([H])C(=O)N([H])C([H])=C1[H] | 0.148227 | 0.219694 | 0.027399 | 0.00099 | 0.136875 | 0.204698 | 0.030802 | 0.03216 | 0.136875 | 0.204698 | 0.030802 | 0.03216 | 0.141106 | 0.214572 | 0.0347 | 0.0011 |
[H]N=c1c([H])nc([H])c(F)n1[H] | 0.145416 | 0.164794 | 0.119718 | 0.003335 | 0.146247 | 0.154667 | 0.094341 | 0.002232 | 0.146247 | 0.154667 | 0.094341 | 0.002232 | 0.146891 | 0.163516 | 0.114 | 0.0031 |
[H]C#CC12N=C([H])OC1([H])C2([H])[H] | 0.235005 | 0.24447 | 0.011027 | 0.033714 | 0.219518 | 0.230385 | 0.01794 | 0.003741 | 0.219518 | 0.230385 | 0.01794 | 0.003741 | 0.220816 | 0.231778 | 0.0084 | 0.0071 |
[H]c1onc(N([H])[H])c1C([H])([H])C([H])([H])[H] | 0.222665 | 0.234944 | 0.068621 | 0.010565 | 0.221771 | 0.239747 | 0.055032 | 0.014649 | 0.221771 | 0.239747 | 0.055032 | 0.014649 | 0.228349 | 0.23352 | 0.0864 | 0.0056 |
[H]C(=O)C([H])(C([H])=O)C1([H])C([H])([H])C1([H])[H] | 0.14989 | 0.163662 | 0.00165 | 0.001674 | 0.142374 | 0.157546 | 0.002261 | 0.001587 | 0.142374 | 0.157546 | 0.002261 | 0.001587 | 0.145715 | 0.158279 | 0.0009 | 0.0011 |
[H]C1=C([H])C([H])([H])C2([H])N([H])C2([H])C([H])=C1[H] | 0.201389 | 0.208995 | 0.161314 | 0.001271 | 0.188169 | 0.189919 | 0.085204 | 0.066793 | 0.188169 | 0.189919 | 0.085204 | 0.066793 | 0.189163 | 0.212242 | 0.157 | 0.0011 |
[H]C1=NC([H])([H])C([H])(C#N)N1[H] | 0.230162 | 0.240815 | 0.04352 | 0.008545 | 0.218381 | 0.23077 | 0.021096 | 0.010846 | 0.218381 | 0.23077 | 0.021096 | 0.010846 | 0.22567 | 0.234905 | 0.0308 | 0.021 |
[H]C(=O)C([H])([H])C([H])([H])C#CC#N | 0.161204 | 0.220216 | 0.000384 | 0.000031 | 0.155294 | 0.188427 | 0.000872 | 0.000041 | 0.155294 | 0.188427 | 0.000872 | 0.000041 | 0.15567 | 0.188032 | 0.0003 | 0 |
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