REMARK Name = BDB053901 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.159 1.015 -1.718 0.00 0.00 -0.294 N ATOM 2 C LIG 1 -2.954 1.664 -0.766 0.00 0.00 +0.224 C ATOM 3 O LIG 1 -3.515 2.731 -1.039 0.00 0.00 -0.275 OA ENDROOT BRANCH 2 4 ATOM 4 C LIG 1 -3.108 1.042 0.626 0.00 0.00 +0.125 C ATOM 5 C LIG 1 -4.428 0.256 0.827 0.00 0.00 +0.109 C ATOM 6 C LIG 1 -4.388 -1.116 0.212 0.00 0.00 -0.007 A ATOM 7 C LIG 1 -5.271 -1.168 -0.862 0.00 0.00 -0.013 A ATOM 8 C LIG 1 -5.421 -2.317 -1.624 0.00 0.00 +0.047 A ATOM 9 C LIG 1 -4.669 -3.434 -1.273 0.00 0.00 +0.159 A ATOM 10 C LIG 1 -3.794 -3.395 -0.184 0.00 0.00 +0.159 A ATOM 11 F LIG 1 -3.079 -4.480 0.141 0.00 0.00 -0.202 F ATOM 12 F LIG 1 -4.794 -4.558 -1.992 0.00 0.00 -0.202 F ATOM 13 C LIG 1 -5.958 0.137 -1.010 0.00 0.00 +0.196 C ATOM 14 C LIG 1 -3.645 -2.234 0.573 0.00 0.00 +0.048 A ATOM 15 O LIG 1 -5.543 0.895 0.143 0.00 0.00 -0.363 OA ATOM 16 C LIG 1 -4.835 0.203 2.318 0.00 0.00 +0.056 C ATOM 17 C LIG 1 -3.635 0.374 3.243 0.00 0.00 +0.084 C ATOM 18 N LIG 1 -2.964 1.657 3.048 0.00 0.00 -0.315 NA ATOM 19 H LIG 1 -1.998 1.601 3.371 0.00 0.00 +0.122 HD ATOM 20 C LIG 1 -3.023 2.163 1.671 0.00 0.00 +0.096 C ENDBRANCH 2 4 BRANCH 1 21 ATOM 21 C LIG 1 -2.050 1.593 -3.046 0.00 0.00 +0.077 C ATOM 22 C LIG 1 -2.208 0.752 -4.289 0.00 0.00 +0.024 C ATOM 23 C LIG 1 -3.253 1.762 -3.938 0.00 0.00 +0.024 C ENDBRANCH 1 21 BRANCH 1 24 ATOM 24 C LIG 1 -1.213 -0.070 -1.414 0.00 0.00 +0.144 C BRANCH 24 27 ATOM 25 C LIG 1 1.483 2.018 0.359 0.00 0.00 -0.047 A ATOM 26 C LIG 1 0.391 1.656 -0.436 0.00 0.00 +0.010 A ATOM 27 C LIG 1 -0.017 0.315 -0.558 0.00 0.00 -0.011 A ATOM 28 C LIG 1 0.737 -0.677 0.109 0.00 0.00 +0.049 A ATOM 29 CL LIG 1 0.305 -2.351 -0.072 0.00 0.00 -0.083 Cl ATOM 30 C LIG 1 1.841 -0.331 0.915 0.00 0.00 -0.028 A ATOM 31 C LIG 1 2.197 1.022 1.028 0.00 0.00 +0.008 A BRANCH 25 32 ATOM 32 C LIG 1 1.905 3.464 0.472 0.00 0.00 +0.037 C BRANCH 32 33 ATOM 33 C LIG 1 2.754 3.945 -0.710 0.00 0.00 +0.033 C BRANCH 33 34 ATOM 34 C LIG 1 4.117 3.259 -0.821 0.00 0.00 +0.160 C BRANCH 34 36 ATOM 35 C LIG 1 5.471 4.547 0.649 0.00 0.00 +0.193 C ATOM 36 O LIG 1 4.852 3.291 0.402 0.00 0.00 -0.383 OA ENDBRANCH 34 36 ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 25 32 BRANCH 30 37 ATOM 37 C LIG 1 2.697 -1.351 1.635 0.00 0.00 +0.038 C BRANCH 37 38 ATOM 38 C LIG 1 3.826 -1.872 0.744 0.00 0.00 +0.021 C BRANCH 38 39 ATOM 39 C LIG 1 4.660 -2.920 1.474 0.00 0.00 +0.106 C BRANCH 39 40 ATOM 40 N LIG 1 5.741 -3.370 0.584 0.00 0.00 -0.195 NA ATOM 41 H LIG 1 6.395 -2.651 0.269 0.00 0.00 +0.148 HD BRANCH 40 42 ATOM 42 S LIG 1 6.569 -4.770 1.013 0.00 0.00 +0.027 S ATOM 43 O LIG 1 6.501 -4.913 2.449 0.00 0.00 -0.158 OA ATOM 44 O LIG 1 7.832 -4.707 0.312 0.00 0.00 -0.158 OA ATOM 45 C LIG 1 5.568 -6.026 0.246 0.00 0.00 +0.214 C ENDBRANCH 40 42 ENDBRANCH 39 40 ENDBRANCH 38 39 ENDBRANCH 37 38 ENDBRANCH 30 37 ENDBRANCH 24 27 ENDBRANCH 1 24 TORSDOF 13