| C4 | −0.03087 | C4 | −0.00063 | C4 | −0.02195 | C4 | −0.02867 |
| C5 | −0.00483 | C5 | −0.00352 | C5 | −0.00404 | C5 | 0.01804 |
| C6 | −0.00966 | C6 | −0.00037 | C6 | −0.00766 | C6 | −0.00698 |
| C7 | −0.03344 | C7 | −0.0021 | C7 | −0.02412 | C7 | −0.0315 |
| C8 | −0.00187 | C8 | −0.03258 | C8 | −0.00615 | C8 | −0.00388 |
| C9 | 0.01915 | N9 | 0.32148 | C9 | 0.01478 | C9 | 0.01822 |
| C10 | 0.0048 | C10 | −0.03392 | C10 | 0.00286 | C10 | 0.00492 |
| C11 | 0.04865 | C11 | −0.00363 | C11 | 0.04022 | C11 | 0.0467 |
| C12 | 0.01563 | C12 | −0.00758 | C12 | 0.01231 | C12 | 0.01854 |
| N13 | 0.00635 | C13 | −0.03708 | N13 | 0.00507 | N13 | 0.00176 |
| N14 | 0.04944 | C14 | −0.00597 | N14 | 0.04137 | N14 | 0.04815 |
| C15 | 0.03152 | C15 | 0.01487 | C15 | −0.01963 | C15 | −0.01206 |
| C16 | −0.28311 | C16 | 0.00606 | C16 | 0.04131 | C16 | 0.04143 |
| O17 | 0.04834 | C17 | 0.04168 | O17 | 0.0406 | O17 | 0.03747 |
| C18 | −0.00104 | C18 | 0.01536 | C18 | 0.00066 | C18 | 0.00098 |
| C19 | 0.03408 | N19 | −0.00146 | C19 | 0.01719 | C19 | 0.02199 |
| C20 | 0.05059 | N20 | 0.03463 | C20 | 0.01446 | C20 | 0.01864 |
| C21 | −0.24097 | C21 | −0.0086 | C21 | 0.06601 | C21 | 0.07156 |
| O22 | 0.01306 | C22 | 0.02909 | H22 | 0.01901 | H22 | 0.00973 |
| H23 | 0.01071 | O23 | 0.03415 | H23 | 0.01347 | H23 | 0.00776 |
| H24 | 0.04916 | C24 | 0.00123 | H24 | 0.037 | H24 | 0.04819 |
| H25 | 0.01957 | C25 | 0.0214 | H25 | 0.01564 | H25 | 0.01925 |
| H26 | 0.02317 | C26 | 0.0164 | H26 | 0.01563 | H26 | 0.02402 |
| H27 | 0.04784 | C27 | 0.06241 | H27 | 0.03543 | H27 | 0.04797 |
| H28 | 0.02163 | H28 | 0.00782 | H28 | 0.01712 | H28 | 0.01985 |
| H29 | 0.01129 | H29 | 0.00195 | H29 | 0.00915 | H29 | 0.00888 |
| H30 | 0.02174 | H30 | 0.00974 | H30 | 0.01772 | H30 | 0.02039 |
| H31 | 0.01041 | H31 | −0.00481 | H31 | 0.00763 | H31 | 0.00786 |
| H32 | 0.02866 | H32 | 0.00279 | H32 | 0.02214 | H32 | 0.02872 |
| H33 | 0.05359 | H33 | 0.00651 | H33 | 0.03954 | H33 | 0.05391 |
| H34 | 0.01686 | H34 | 0.009 | H34 | 0.01514 | H34 | 0.01633 |
| H35 | −0.01256 | H35 | 0.05622 | C35 | −0.01136 | C35 | −0.01054 |
| C36 | 0.01457 | H36 | 0.02283 | H36 | 0.01301 | H36 | 0.01415 |
| H37 | −0.00301 | H37 | 0.0272 | H37 | 0.00589 | H37 | 0.00625 |
| H38 | 0.0111 | H38 | 0.05641 | H38 | 0.01644 | H38 | 0.01731 |
| H39 | 0.03863 | H39 | 0.02277 | H39 | 0.01566 | H39 | 0.01735 |
| H40 | 0.00756 | H40 | 0.01007 | H40 | 0.00779 | H40 | 0.00771 |
| H41 | 0.00945 | H41 | 0.0234 | H41 | 0.00841 | H41 | 0.00955 |
| H42 | 0.01558 | H42 | 0.00913 | H42 | 0.01407 | H42 | 0.01593 |
| H43 | 0.01819 | H43 | 0.03071 | H43 | 0.01515 | H43 | 0.01656 |
| H44 | 0.00831 | H44 | 0.06202 | H44 | 0.00832 | H44 | 0.00832 |
| H45 | 0.01126 | H45 | 0.01525 | S45 | 0.02113 | C45 | −0.01666 |
| C46 | 0.0123 | C46 | −0.00964 | C46 | 0.05212 | C46 | 0.05164 |
| C47 | −0.00527 | H47 | 0.0127 | C47 | 0.02632 | H47 | 0.00607 |
| C48 | 0.00476 | H48 | 0.00473 | S48 | 0.02019 | S48 | 0.03725 |
| C49 | 0.01141 | H49 | 0.01577 | C49 | 0.02829 | H49 | 0.01502 |
| H50 | 0.02066 | H50 | 0.01588 | H50 | 0.01407 | H50 | 0.00973 |
| C51 | 0.01134 | H51 | 0.00979 | C51 | 0.08412 |
|
|
| H52 | 0.04433 | H52 | 0.0124 | H52 | 0.02035 |
|
|
| C53 | 0.01953 | H53 | 0.00712 | H53 | 0.01756 |
|
|
| H54 | 0.01896 | H54 | 0.00271 |
|
|
|
|
| H55 | 0.01925 | H55 | 0.01653 |
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|
|
|
| H56 | 0.46509 | H56 | −0.00568 |
|
|
|
|
|
|
| H57 | 0.00692 |
|
|
|
|
|
|
| H58 | 0.00881 |
|
|
|
|
|
|
| H59 | 0.01457 |
|
|
|
|
|
|
| H60 | 0.01545 |
|
|
|
|
|
|
| H61 | 0.00772 |
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|
|
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|
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| S62 | 0.03952 |
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|