REMARK Name = BDB009872 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.234 -0.461 0.542 0.00 0.00 -0.289 N ATOM 2 C LIG 1 -1.143 -0.408 -0.623 0.00 0.00 +0.114 C ATOM 3 C LIG 1 -2.654 -0.288 -0.261 0.00 0.00 +0.045 C ATOM 4 C LIG 1 -2.862 0.752 0.849 0.00 0.00 +0.026 C ATOM 5 C LIG 1 -1.938 0.593 2.069 0.00 0.00 +0.055 C ATOM 6 C LIG 1 -2.341 -0.602 2.954 0.00 0.00 +0.021 C ATOM 7 C LIG 1 -0.478 0.358 1.650 0.00 0.00 +0.223 C ATOM 8 O LIG 1 0.447 0.792 2.340 0.00 0.00 -0.275 OA ENDROOT BRANCH 2 9 ATOM 9 C LIG 1 -0.761 0.682 -1.636 0.00 0.00 -0.026 A ATOM 10 C LIG 1 -0.401 1.987 -1.260 0.00 0.00 +0.007 A ATOM 11 C LIG 1 -0.078 2.950 -2.221 0.00 0.00 +0.020 A ATOM 12 C LIG 1 -0.123 2.623 -3.573 0.00 0.00 +0.041 A ATOM 13 CL LIG 1 0.276 3.808 -4.754 0.00 0.00 -0.084 Cl ATOM 14 C LIG 1 -0.494 1.344 -3.972 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -0.817 0.382 -3.010 0.00 0.00 +0.007 A ENDBRANCH 2 9 BRANCH 3 16 ATOM 16 C LIG 1 -3.417 -1.587 -0.002 0.00 0.00 -0.041 A ATOM 17 C LIG 1 -2.801 -2.803 0.325 0.00 0.00 +0.024 A ATOM 18 C LIG 1 -3.562 -3.957 0.536 0.00 0.00 +0.041 A ATOM 19 CL LIG 1 -2.771 -5.432 0.941 0.00 0.00 -0.084 Cl ATOM 20 C LIG 1 -4.947 -3.925 0.424 0.00 0.00 +0.020 A ATOM 21 C LIG 1 -5.579 -2.729 0.100 0.00 0.00 +0.002 A ATOM 22 C LIG 1 -4.822 -1.574 -0.113 0.00 0.00 +0.004 A ENDBRANCH 3 16 BRANCH 1 23 ATOM 23 C LIG 1 1.181 -0.957 0.389 0.00 0.00 +0.099 C BRANCH 23 25 ATOM 24 C LIG 1 1.432 -2.440 -1.778 0.00 0.00 +0.006 C ATOM 25 C LIG 1 1.304 -2.358 -0.262 0.00 0.00 +0.021 C ENDBRANCH 23 25 BRANCH 23 26 ATOM 26 C LIG 1 2.141 0.109 -0.158 0.00 0.00 +0.207 C BRANCH 26 27 ATOM 27 S LIG 1 3.849 -0.271 0.216 0.00 0.00 +0.032 S ATOM 28 O LIG 1 4.333 -1.293 -0.684 0.00 0.00 -0.158 OA ATOM 29 O LIG 1 4.037 -0.366 1.644 0.00 0.00 -0.158 OA BRANCH 27 30 ATOM 30 N LIG 1 4.598 1.186 -0.235 0.00 0.00 -0.187 NA ATOM 31 H LIG 1 4.630 1.780 0.602 0.00 0.00 +0.148 HD BRANCH 30 32 ATOM 32 C LIG 1 5.937 1.178 -0.946 0.00 0.00 +0.127 C ATOM 33 C LIG 1 6.677 2.518 -1.065 0.00 0.00 +0.182 C ATOM 34 O LIG 1 7.643 2.121 -0.061 0.00 0.00 -0.376 OA ATOM 35 C LIG 1 7.168 0.751 -0.128 0.00 0.00 +0.182 C ENDBRANCH 30 32 ENDBRANCH 27 30 ENDBRANCH 26 27 ENDBRANCH 23 26 ENDBRANCH 1 23 BRANCH 5 36 ATOM 36 C LIG 1 -1.974 1.889 2.920 0.00 0.00 +0.136 C BRANCH 36 37 ATOM 37 C LIG 1 -3.353 2.288 3.364 0.00 0.00 +0.306 C ATOM 38 O LIG 1 -4.007 1.774 4.255 0.00 0.00 -0.251 OA BRANCH 37 39 ATOM 39 O LIG 1 -3.860 3.302 2.638 0.00 0.00 -0.481 OA ATOM 40 H LIG 1 -4.739 3.465 3.042 0.00 0.00 +0.295 HD ENDBRANCH 37 39 ENDBRANCH 36 37 ENDBRANCH 5 36 TORSDOF 11