REMARK Name = BDB030518 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.025 0.984 -0.524 0.00 0.00 +0.159 A ATOM 2 C LIG 1 -1.167 0.701 0.140 0.00 0.00 +0.203 A ATOM 3 F LIG 1 -1.137 -0.050 1.256 0.00 0.00 -0.198 F ATOM 4 C LIG 1 -2.363 1.164 -0.406 0.00 0.00 +0.163 A ATOM 5 N LIG 1 -2.348 1.863 -1.563 0.00 0.00 -0.218 NA ATOM 6 C LIG 1 -1.153 2.102 -2.123 0.00 0.00 +0.225 A ATOM 7 N LIG 1 0.037 1.704 -1.658 0.00 0.00 -0.218 NA ENDROOT BRANCH 1 8 ATOM 8 N LIG 1 1.243 0.554 0.058 0.00 0.00 -0.326 N ATOM 9 H LIG 1 1.107 -0.412 0.359 0.00 0.00 +0.148 HD BRANCH 8 10 ATOM 10 C LIG 1 2.415 0.681 -0.809 0.00 0.00 +0.109 C BRANCH 10 14 ATOM 11 N LIG 1 6.246 -1.049 0.259 0.00 0.00 -0.292 NA ATOM 12 C LIG 1 5.138 -1.296 1.204 0.00 0.00 +0.116 C ATOM 13 C LIG 1 3.785 -1.044 0.513 0.00 0.00 +0.133 C ATOM 14 C LIG 1 3.701 0.398 -0.013 0.00 0.00 +0.037 C ATOM 15 C LIG 1 4.928 0.707 -0.888 0.00 0.00 +0.023 C ATOM 16 C LIG 1 6.240 0.353 -0.183 0.00 0.00 +0.085 C BRANCH 13 17 ATOM 17 O LIG 1 3.637 -1.974 -0.566 0.00 0.00 -0.390 OA ATOM 18 H LIG 1 4.537 -2.093 -0.935 0.00 0.00 +0.210 HD ENDBRANCH 13 17 BRANCH 11 19 ATOM 19 C LIG 1 7.532 -1.422 0.889 0.00 0.00 +0.180 C BRANCH 19 23 ATOM 20 N LIG 1 9.620 -0.489 0.003 0.00 0.00 -0.328 N ATOM 21 H LIG 1 10.314 -0.446 -0.734 0.00 0.00 +0.145 HD ATOM 22 H LIG 1 9.442 0.354 0.529 0.00 0.00 +0.145 HD ATOM 23 C LIG 1 8.665 -1.459 -0.140 0.00 0.00 +0.225 C ATOM 24 O LIG 1 8.751 -2.282 -1.046 0.00 0.00 -0.275 OA ENDBRANCH 19 23 ENDBRANCH 11 19 ENDBRANCH 10 14 ENDBRANCH 8 10 ENDBRANCH 1 8 BRANCH 4 25 ATOM 25 N LIG 1 -3.607 0.910 0.215 0.00 0.00 -0.305 N BRANCH 25 26 ATOM 26 C LIG 1 -3.707 0.726 1.676 0.00 0.00 +0.075 C ATOM 27 C LIG 1 -4.604 1.569 2.549 0.00 0.00 +0.024 C ATOM 28 C LIG 1 -3.120 1.721 2.646 0.00 0.00 +0.024 C ENDBRANCH 25 26 BRANCH 25 29 ATOM 29 C LIG 1 -4.804 1.262 -0.553 0.00 0.00 +0.143 C BRANCH 29 30 ATOM 30 C LIG 1 -5.950 0.316 -0.277 0.00 0.00 -0.012 A ATOM 31 C LIG 1 -7.183 0.791 0.150 0.00 0.00 +0.116 A ATOM 32 N LIG 1 -8.257 0.006 0.398 0.00 0.00 -0.251 NA ATOM 33 C LIG 1 -8.120 -1.338 0.206 0.00 0.00 +0.144 A ATOM 34 C LIG 1 -6.915 -1.898 -0.224 0.00 0.00 +0.032 A ATOM 35 C LIG 1 -5.828 -1.062 -0.472 0.00 0.00 +0.009 A BRANCH 33 36 ATOM 36 C LIG 1 -9.296 -2.263 0.496 0.00 0.00 +0.434 C ATOM 37 F LIG 1 -9.139 -2.957 1.661 0.00 0.00 -0.164 F ATOM 38 F LIG 1 -9.464 -3.214 -0.472 0.00 0.00 -0.164 F ATOM 39 F LIG 1 -10.498 -1.629 0.598 0.00 0.00 -0.164 F ENDBRANCH 33 36 ENDBRANCH 29 30 ENDBRANCH 25 29 ENDBRANCH 4 25 TORSDOF 11