REMARK Name = BDB009802 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.329 0.575 0.652 0.00 0.00 -0.288 N ATOM 2 C LIG 1 1.339 -0.283 -0.030 0.00 0.00 +0.114 C ATOM 3 C LIG 1 2.762 0.327 -0.173 0.00 0.00 +0.045 C ATOM 4 C LIG 1 2.686 1.833 -0.417 0.00 0.00 +0.026 C ATOM 5 C LIG 1 1.895 2.542 0.688 0.00 0.00 +0.055 C ATOM 6 C LIG 1 1.817 4.043 0.327 0.00 0.00 +0.021 C ATOM 7 C LIG 1 0.477 1.965 0.715 0.00 0.00 +0.223 C ATOM 8 O LIG 1 -0.488 2.717 0.867 0.00 0.00 -0.275 OA ENDROOT BRANCH 2 9 ATOM 9 C LIG 1 1.466 -1.662 0.627 0.00 0.00 -0.026 A ATOM 10 C LIG 1 1.767 -1.797 1.992 0.00 0.00 +0.007 A ATOM 11 C LIG 1 1.918 -3.061 2.568 0.00 0.00 +0.020 A ATOM 12 C LIG 1 1.774 -4.202 1.782 0.00 0.00 +0.041 A ATOM 13 CL LIG 1 1.956 -5.758 2.493 0.00 0.00 -0.084 Cl ATOM 14 C LIG 1 1.484 -4.089 0.426 0.00 0.00 +0.020 A ATOM 15 C LIG 1 1.334 -2.825 -0.149 0.00 0.00 +0.007 A ENDBRANCH 2 9 BRANCH 3 16 ATOM 16 C LIG 1 3.597 -0.343 -1.262 0.00 0.00 -0.041 A ATOM 17 C LIG 1 4.794 -0.991 -0.913 0.00 0.00 +0.024 A ATOM 18 C LIG 1 5.572 -1.613 -1.889 0.00 0.00 +0.041 A ATOM 19 CL LIG 1 7.037 -2.396 -1.441 0.00 0.00 -0.084 Cl ATOM 20 C LIG 1 5.174 -1.602 -3.223 0.00 0.00 +0.020 A ATOM 21 C LIG 1 3.989 -0.963 -3.583 0.00 0.00 +0.002 A ATOM 22 C LIG 1 3.206 -0.337 -2.610 0.00 0.00 +0.004 A ENDBRANCH 3 16 BRANCH 1 23 ATOM 23 C LIG 1 -1.073 0.054 0.639 0.00 0.00 +0.099 C BRANCH 23 24 ATOM 24 C LIG 1 -1.728 0.263 1.996 0.00 0.00 +0.011 C ATOM 25 C LIG 1 -2.769 -0.707 2.507 0.00 0.00 +0.006 C ATOM 26 C LIG 1 -1.425 -0.637 3.169 0.00 0.00 +0.006 C ENDBRANCH 23 24 BRANCH 23 27 ATOM 27 C LIG 1 -1.937 0.671 -0.503 0.00 0.00 +0.154 C BRANCH 27 28 ATOM 28 N LIG 1 -3.024 -0.278 -0.943 0.00 0.00 -0.206 N BRANCH 28 31 ATOM 29 C LIG 1 -5.903 1.879 -1.973 0.00 0.00 +0.128 A ATOM 30 C LIG 1 -4.619 1.342 -1.946 0.00 0.00 +0.066 A ATOM 31 C LIG 1 -4.332 0.323 -1.037 0.00 0.00 +0.054 A ATOM 32 C LIG 1 -5.325 -0.134 -0.164 0.00 0.00 +0.025 A ATOM 33 C LIG 1 -6.608 0.416 -0.202 0.00 0.00 +0.005 A ATOM 34 C LIG 1 -6.902 1.428 -1.113 0.00 0.00 +0.042 A BRANCH 29 36 ATOM 35 C LIG 1 -6.445 3.747 -3.637 0.00 0.00 +0.135 C ATOM 36 N LIG 1 -6.194 2.891 -2.877 0.00 0.00 -0.350 NA ENDBRANCH 29 36 ENDBRANCH 28 31 BRANCH 28 37 ATOM 37 S LIG 1 -2.569 -1.263 -2.271 0.00 0.00 +0.043 S ATOM 38 O LIG 1 -1.245 -1.782 -1.994 0.00 0.00 -0.155 OA ATOM 39 O LIG 1 -2.822 -0.549 -3.504 0.00 0.00 -0.155 OA ATOM 40 C LIG 1 -3.716 -2.619 -2.132 0.00 0.00 +0.218 C ENDBRANCH 28 37 ENDBRANCH 27 28 ENDBRANCH 23 27 ENDBRANCH 1 23 BRANCH 5 41 ATOM 41 C LIG 1 2.467 2.384 2.112 0.00 0.00 +0.136 C BRANCH 41 42 ATOM 42 C LIG 1 3.873 2.891 2.264 0.00 0.00 +0.306 C ATOM 43 O LIG 1 4.205 4.025 2.561 0.00 0.00 -0.251 OA BRANCH 42 44 ATOM 44 O LIG 1 4.798 1.945 2.021 0.00 0.00 -0.481 OA ATOM 45 H LIG 1 5.654 2.408 2.157 0.00 0.00 +0.295 HD ENDBRANCH 42 44 ENDBRANCH 41 42 ENDBRANCH 5 41 TORSDOF 12