REMARK Name = BDB044958 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.289 -0.023 -0.701 0.00 0.00 -0.288 N ATOM 2 C LIG 1 -1.273 -1.104 -0.508 0.00 0.00 +0.114 C ATOM 3 C LIG 1 -2.362 -0.762 0.542 0.00 0.00 +0.045 C ATOM 4 C LIG 1 -2.965 0.606 0.188 0.00 0.00 +0.026 C ATOM 5 C LIG 1 -1.938 1.748 0.058 0.00 0.00 +0.055 C ATOM 6 C LIG 1 -1.567 2.325 1.443 0.00 0.00 +0.021 C ATOM 7 C LIG 1 -0.603 1.323 -0.585 0.00 0.00 +0.223 C ATOM 8 O LIG 1 0.215 2.195 -0.895 0.00 0.00 -0.275 OA ENDROOT BRANCH 2 9 ATOM 9 C LIG 1 -1.902 -1.585 -1.820 0.00 0.00 -0.026 A ATOM 10 C LIG 1 -2.255 -2.943 -1.944 0.00 0.00 +0.007 A ATOM 11 C LIG 1 -2.853 -3.427 -3.111 0.00 0.00 +0.020 A ATOM 12 C LIG 1 -3.109 -2.558 -4.167 0.00 0.00 +0.041 A ATOM 13 CL LIG 1 -3.845 -3.152 -5.604 0.00 0.00 -0.084 Cl ATOM 14 C LIG 1 -2.772 -1.212 -4.067 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -2.173 -0.729 -2.900 0.00 0.00 +0.007 A ENDBRANCH 2 9 BRANCH 3 16 ATOM 16 C LIG 1 -1.973 -0.879 2.018 0.00 0.00 -0.041 A ATOM 17 C LIG 1 -0.659 -1.087 2.465 0.00 0.00 +0.024 A ATOM 18 C LIG 1 -0.369 -1.161 3.831 0.00 0.00 +0.041 A ATOM 19 CL LIG 1 1.263 -1.369 4.343 0.00 0.00 -0.084 Cl ATOM 20 C LIG 1 -1.381 -1.056 4.778 0.00 0.00 +0.020 A ATOM 21 C LIG 1 -2.695 -0.876 4.356 0.00 0.00 +0.002 A ATOM 22 C LIG 1 -2.986 -0.790 2.992 0.00 0.00 +0.004 A ENDBRANCH 3 16 BRANCH 1 23 ATOM 23 C LIG 1 1.099 -0.426 -1.086 0.00 0.00 +0.102 C BRANCH 23 24 ATOM 24 C LIG 1 1.387 -0.059 -2.529 0.00 0.00 +0.011 C ATOM 25 C LIG 1 2.482 -0.764 -3.296 0.00 0.00 +0.006 C ATOM 26 C LIG 1 1.048 -0.998 -3.664 0.00 0.00 +0.006 C ENDBRANCH 23 24 BRANCH 23 27 ATOM 27 C LIG 1 2.134 0.181 -0.126 0.00 0.00 +0.207 C BRANCH 27 28 ATOM 28 S LIG 1 3.336 -1.041 0.372 0.00 0.00 +0.031 S ATOM 29 O LIG 1 2.626 -2.182 0.909 0.00 0.00 -0.158 OA ATOM 30 O LIG 1 4.347 -1.190 -0.649 0.00 0.00 -0.158 OA BRANCH 28 31 ATOM 31 N LIG 1 4.036 -0.298 1.696 0.00 0.00 -0.192 NA ATOM 32 H LIG 1 4.027 -0.863 2.547 0.00 0.00 +0.148 HD BRANCH 31 34 ATOM 33 C LIG 1 4.917 1.782 2.571 0.00 0.00 +0.025 C ATOM 34 C LIG 1 5.101 0.695 1.516 0.00 0.00 +0.070 C ATOM 35 C LIG 1 6.458 0.019 1.663 0.00 0.00 +0.025 C ENDBRANCH 31 34 ENDBRANCH 28 31 ENDBRANCH 27 28 ENDBRANCH 23 27 ENDBRANCH 1 23 BRANCH 5 36 ATOM 36 C LIG 1 -2.508 2.883 -0.840 0.00 0.00 +0.136 C BRANCH 36 37 ATOM 37 C LIG 1 -3.822 3.473 -0.400 0.00 0.00 +0.306 C ATOM 38 O LIG 1 -4.413 3.297 0.650 0.00 0.00 -0.251 OA BRANCH 37 39 ATOM 39 O LIG 1 -4.335 4.294 -1.339 0.00 0.00 -0.481 OA ATOM 40 H LIG 1 -5.164 4.632 -0.940 0.00 0.00 +0.295 HD ENDBRANCH 37 39 ENDBRANCH 36 37 ENDBRANCH 5 36 TORSDOF 11