REMARK Name = BDB017587 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.756 0.199 1.421 0.00 0.00 -0.031 A ATOM 2 C LIG 1 -1.450 -1.008 1.349 0.00 0.00 +0.031 A ATOM 3 C LIG 1 -2.759 -1.035 0.859 0.00 0.00 +0.052 A ATOM 4 C LIG 1 -3.412 0.126 0.394 0.00 0.00 +0.025 A ATOM 5 C LIG 1 -4.754 -0.064 -0.232 0.00 0.00 +0.045 A ATOM 6 N LIG 1 -5.286 0.948 -1.036 0.00 0.00 -0.343 N ATOM 7 H LIG 1 -4.553 1.397 -1.581 0.00 0.00 +0.146 HD ATOM 8 C LIG 1 -6.476 0.710 -1.851 0.00 0.00 +0.102 C ATOM 9 C LIG 1 -7.459 -0.163 -1.084 0.00 0.00 +0.023 C ATOM 10 C LIG 1 -6.783 -1.465 -0.649 0.00 0.00 +0.044 C ATOM 11 C LIG 1 -5.406 -1.236 -0.086 0.00 0.00 +0.038 A ATOM 12 C LIG 1 -4.754 -2.402 0.559 0.00 0.00 +0.254 A ATOM 13 O LIG 1 -5.341 -3.467 0.726 0.00 0.00 -0.268 OA ATOM 14 C LIG 1 -2.758 1.369 0.585 0.00 0.00 -0.011 A ATOM 15 N LIG 1 -3.443 -2.256 0.902 0.00 0.00 -0.322 N ATOM 16 H LIG 1 -3.009 -3.071 1.310 0.00 0.00 +0.169 HD ATOM 17 C LIG 1 -1.426 1.375 1.056 0.00 0.00 +0.011 A ENDROOT BRANCH 1 18 ATOM 18 C LIG 1 0.663 0.251 1.947 0.00 0.00 +0.119 C BRANCH 18 22 ATOM 19 N LIG 1 4.345 0.006 0.158 0.00 0.00 -0.325 N ATOM 20 C LIG 1 3.148 -0.800 -0.148 0.00 0.00 +0.120 C ATOM 21 C LIG 1 1.869 0.070 -0.190 0.00 0.00 +0.103 C ATOM 22 N LIG 1 1.603 0.885 1.013 0.00 0.00 -0.295 NA ATOM 23 C LIG 1 2.860 1.236 1.710 0.00 0.00 +0.103 C ATOM 24 C LIG 1 4.100 1.314 0.791 0.00 0.00 +0.120 C BRANCH 19 29 ATOM 25 C LIG 1 8.109 -1.034 -1.504 0.00 0.00 +0.055 A ATOM 26 C LIG 1 7.833 0.293 -1.193 0.00 0.00 +0.059 A ATOM 27 C LIG 1 6.593 0.638 -0.648 0.00 0.00 +0.146 A ATOM 28 F LIG 1 6.391 1.941 -0.394 0.00 0.00 -0.204 F ATOM 29 C LIG 1 5.580 -0.312 -0.396 0.00 0.00 +0.066 A ATOM 30 C LIG 1 5.899 -1.645 -0.716 0.00 0.00 +0.027 A ATOM 31 C LIG 1 7.139 -2.006 -1.263 0.00 0.00 +0.021 A BRANCH 25 33 ATOM 32 N LIG 1 10.403 -1.696 -2.516 0.00 0.00 -0.191 NA ATOM 33 C LIG 1 9.377 -1.399 -2.063 0.00 0.00 +0.099 C ENDBRANCH 25 33 ENDBRANCH 19 29 ENDBRANCH 18 22 ENDBRANCH 1 18 BRANCH 14 34 ATOM 34 C LIG 1 -3.440 2.697 0.334 0.00 0.00 +0.191 C BRANCH 34 35 ATOM 35 O LIG 1 -2.810 3.766 1.040 0.00 0.00 -0.390 OA ATOM 36 H LIG 1 -3.377 4.545 0.919 0.00 0.00 +0.210 HD ENDBRANCH 34 35 ENDBRANCH 14 34 TORSDOF 6