REMARK Name = BDB009865 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.503 -0.726 -0.270 0.00 0.00 -0.288 N ATOM 2 C LIG 1 -0.633 0.154 0.159 0.00 0.00 +0.114 C ATOM 3 C LIG 1 -1.947 -0.657 0.459 0.00 0.00 +0.045 C ATOM 4 C LIG 1 -2.199 -1.877 -0.440 0.00 0.00 +0.026 C ATOM 5 C LIG 1 -1.193 -2.087 -1.576 0.00 0.00 +0.055 C ATOM 6 C LIG 1 -1.502 -1.155 -2.758 0.00 0.00 +0.021 C ATOM 7 C LIG 1 0.229 -1.864 -1.045 0.00 0.00 +0.223 C ATOM 8 O LIG 1 1.113 -2.667 -1.364 0.00 0.00 -0.275 OA ENDROOT BRANCH 2 9 ATOM 9 C LIG 1 -0.376 1.041 1.387 0.00 0.00 -0.026 A ATOM 10 C LIG 1 -0.172 0.499 2.672 0.00 0.00 +0.007 A ATOM 11 C LIG 1 -0.009 1.326 3.787 0.00 0.00 +0.020 A ATOM 12 C LIG 1 -0.067 2.708 3.636 0.00 0.00 +0.041 A ATOM 13 CL LIG 1 0.137 3.726 5.006 0.00 0.00 -0.084 Cl ATOM 14 C LIG 1 -0.298 3.268 2.384 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -0.464 2.439 1.270 0.00 0.00 +0.007 A ENDBRANCH 2 9 BRANCH 3 16 ATOM 16 C LIG 1 -3.192 0.225 0.562 0.00 0.00 -0.041 A ATOM 17 C LIG 1 -3.853 0.348 1.797 0.00 0.00 +0.024 A ATOM 18 C LIG 1 -4.979 1.163 1.923 0.00 0.00 +0.041 A ATOM 19 CL LIG 1 -5.764 1.303 3.448 0.00 0.00 -0.084 Cl ATOM 20 C LIG 1 -5.470 1.864 0.826 0.00 0.00 +0.020 A ATOM 21 C LIG 1 -4.828 1.749 -0.405 0.00 0.00 +0.002 A ATOM 22 C LIG 1 -3.698 0.937 -0.537 0.00 0.00 +0.004 A ENDBRANCH 3 16 BRANCH 1 23 ATOM 23 C LIG 1 1.980 -0.297 -0.251 0.00 0.00 +0.103 C BRANCH 23 25 ATOM 24 C LIG 1 1.518 0.603 -2.663 0.00 0.00 +0.012 C ATOM 25 C LIG 1 2.397 0.730 -1.400 0.00 0.00 -0.018 C ATOM 26 C LIG 1 2.347 2.199 -0.953 0.00 0.00 +0.012 C ATOM 27 C LIG 1 3.837 0.435 -1.895 0.00 0.00 +0.012 C ENDBRANCH 23 25 BRANCH 23 28 ATOM 28 C LIG 1 2.487 -0.030 1.175 0.00 0.00 +0.188 C BRANCH 28 29 ATOM 29 S LIG 1 4.231 -0.257 1.457 0.00 0.00 -0.032 S ATOM 30 O LIG 1 4.661 -1.476 0.803 0.00 0.00 -0.175 OA ATOM 31 O LIG 1 4.903 1.006 1.220 0.00 0.00 -0.175 OA ATOM 32 C LIG 1 4.306 -0.551 3.208 0.00 0.00 +0.194 C ENDBRANCH 28 29 ENDBRANCH 23 28 ENDBRANCH 1 23 BRANCH 5 33 ATOM 33 C LIG 1 -1.325 -3.570 -2.038 0.00 0.00 +0.136 C BRANCH 33 34 ATOM 34 C LIG 1 -0.769 -3.882 -3.410 0.00 0.00 +0.306 C ATOM 35 O LIG 1 -1.480 -4.087 -4.383 0.00 0.00 -0.251 OA BRANCH 34 36 ATOM 36 O LIG 1 0.575 -3.913 -3.481 0.00 0.00 -0.481 OA ATOM 37 H LIG 1 1.025 -3.654 -2.638 0.00 0.00 +0.295 HD ENDBRANCH 34 36 ENDBRANCH 33 34 ENDBRANCH 5 33 TORSDOF 9