REMARK Name = BDB045015 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.467 0.386 1.163 0.00 0.00 +0.224 C ATOM 2 N LIG 1 -1.342 1.411 0.785 0.00 0.00 -0.265 N ATOM 3 O LIG 1 -0.121 0.237 2.338 0.00 0.00 -0.275 OA ENDROOT BRANCH 2 4 ATOM 4 C LIG 1 -2.439 1.230 -0.114 0.00 0.00 +0.074 A ATOM 5 C LIG 1 -2.869 2.256 -0.963 0.00 0.00 +0.148 A ATOM 6 F LIG 1 -2.210 3.422 -1.028 0.00 0.00 -0.203 F ATOM 7 C LIG 1 -3.957 2.079 -1.809 0.00 0.00 +0.087 A ATOM 8 C LIG 1 -4.654 0.872 -1.799 0.00 0.00 +0.146 A ATOM 9 O LIG 1 -5.703 0.798 -2.674 0.00 0.00 -0.475 OA ATOM 10 C LIG 1 -6.674 -0.192 -2.341 0.00 0.00 +0.181 C ATOM 11 C LIG 1 -6.113 -1.529 -1.811 0.00 0.00 +0.263 C ATOM 12 N LIG 1 -4.978 -1.414 -1.008 0.00 0.00 -0.265 N ATOM 13 O LIG 1 -6.694 -2.598 -2.008 0.00 0.00 -0.271 OA ATOM 14 C LIG 1 -7.463 -0.453 -3.631 0.00 0.00 +0.065 C ATOM 15 C LIG 1 -7.630 0.389 -1.284 0.00 0.00 +0.065 C ATOM 16 C LIG 1 -4.263 -0.181 -0.963 0.00 0.00 +0.080 A ATOM 17 C LIG 1 -3.151 0.017 -0.125 0.00 0.00 +0.053 A BRANCH 12 18 ATOM 18 C LIG 1 -4.488 -2.605 -0.303 0.00 0.00 +0.116 C BRANCH 18 19 ATOM 19 C LIG 1 -4.900 -2.628 1.177 0.00 0.00 +0.047 C BRANCH 19 20 ATOM 20 C LIG 1 -6.256 -3.294 1.409 0.00 0.00 +0.161 C BRANCH 20 21 ATOM 21 O LIG 1 -6.191 -4.697 1.176 0.00 0.00 -0.383 OA ATOM 22 C LIG 1 -5.751 -5.434 2.307 0.00 0.00 +0.193 C ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 18 19 ENDBRANCH 12 18 ENDBRANCH 2 4 BRANCH 1 25 ATOM 23 C LIG 1 2.604 -0.853 -0.158 0.00 0.00 +0.089 C ATOM 24 C LIG 1 1.315 -1.333 0.529 0.00 0.00 +0.028 C ATOM 25 C LIG 1 0.026 -0.597 0.069 0.00 0.00 +0.090 C ATOM 26 C LIG 1 0.236 0.046 -1.313 0.00 0.00 +0.093 C ATOM 27 N LIG 1 1.070 -0.801 -2.171 0.00 0.00 -0.315 NA ATOM 28 H LIG 1 1.064 -0.434 -3.124 0.00 0.00 +0.122 HD ATOM 29 C LIG 1 2.458 -0.831 -1.691 0.00 0.00 +0.093 C BRANCH 23 32 ATOM 30 N LIG 1 4.366 0.890 0.113 0.00 0.00 -0.310 N ATOM 31 H LIG 1 4.526 1.839 0.424 0.00 0.00 +0.149 HD ATOM 32 C LIG 1 3.072 0.520 0.320 0.00 0.00 +0.218 C ATOM 33 O LIG 1 2.303 1.361 0.781 0.00 0.00 -0.275 OA BRANCH 30 34 ATOM 34 C LIG 1 5.551 0.030 -0.035 0.00 0.00 +0.099 C BRANCH 34 35 ATOM 35 C LIG 1 6.719 0.812 -0.661 0.00 0.00 +0.182 C BRANCH 35 36 ATOM 36 O LIG 1 6.378 1.137 -2.015 0.00 0.00 -0.378 OA BRANCH 36 38 ATOM 37 C LIG 1 7.758 3.147 -2.280 0.00 0.00 +0.034 C ATOM 38 C LIG 1 7.442 1.737 -2.754 0.00 0.00 +0.156 C ENDBRANCH 36 38 ENDBRANCH 35 36 ENDBRANCH 34 35 BRANCH 34 39 ATOM 39 C LIG 1 5.918 -0.713 1.271 0.00 0.00 +0.027 C BRANCH 39 40 ATOM 40 C LIG 1 6.514 0.042 2.481 0.00 0.00 -0.015 C ATOM 41 C LIG 1 7.983 0.432 2.306 0.00 0.00 +0.007 C ATOM 42 C LIG 1 5.687 1.238 2.947 0.00 0.00 +0.007 C ENDBRANCH 39 40 ENDBRANCH 34 39 ENDBRANCH 30 34 ENDBRANCH 23 32 ENDBRANCH 1 25 BRANCH 2 43 ATOM 43 C LIG 1 -1.165 2.717 1.402 0.00 0.00 +0.082 C ATOM 44 C LIG 1 -1.220 2.919 2.898 0.00 0.00 +0.025 C ATOM 45 C LIG 1 -2.304 3.483 2.039 0.00 0.00 +0.025 C ENDBRANCH 2 43 TORSDOF 14