REMARK Name = BDB042921 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.936 1.466 -2.112 0.00 0.00 -0.310 N ATOM 2 C LIG 1 -0.519 1.088 -2.004 0.00 0.00 +0.116 C ATOM 3 C LIG 1 0.021 1.923 -0.846 0.00 0.00 +0.013 C ATOM 4 C LIG 1 0.348 1.134 0.457 0.00 0.00 +0.094 C ATOM 5 N LIG 1 1.545 1.988 0.599 0.00 0.00 -0.298 NA ATOM 6 C LIG 1 1.533 2.257 -0.854 0.00 0.00 +0.094 C ATOM 7 C LIG 1 -0.966 3.074 -0.684 0.00 0.00 +0.030 C ATOM 8 C LIG 1 -2.296 2.430 -1.071 0.00 0.00 +0.107 C ENDROOT BRANCH 1 10 ATOM 9 C LIG 1 -4.225 0.669 -2.615 0.00 0.00 +0.280 A ATOM 10 C LIG 1 -2.829 0.531 -2.614 0.00 0.00 +0.187 A ATOM 11 N LIG 1 -2.293 -0.581 -3.176 0.00 0.00 -0.214 NA ATOM 12 C LIG 1 -3.149 -1.492 -3.665 0.00 0.00 +0.247 A ATOM 13 N LIG 1 -4.489 -1.399 -3.656 0.00 0.00 -0.134 NA ATOM 14 N LIG 1 -5.040 -0.293 -3.123 0.00 0.00 -0.106 NA BRANCH 9 15 ATOM 15 O LIG 1 -4.796 1.821 -2.095 0.00 0.00 -0.434 OA BRANCH 15 17 ATOM 16 C LIG 1 -6.913 1.765 -0.965 0.00 0.00 +0.082 A ATOM 17 C LIG 1 -6.164 1.918 -2.137 0.00 0.00 +0.143 A ATOM 18 C LIG 1 -6.801 2.264 -3.334 0.00 0.00 +0.050 A ATOM 19 C LIG 1 -8.188 2.430 -3.354 0.00 0.00 +0.042 A ATOM 20 C LIG 1 -8.920 2.272 -2.178 0.00 0.00 +0.124 A ATOM 21 F LIG 1 -10.249 2.445 -2.204 0.00 0.00 -0.205 F ATOM 22 C LIG 1 -8.298 1.952 -0.977 0.00 0.00 +0.055 A BRANCH 16 24 ATOM 23 N LIG 1 -6.154 0.141 0.744 0.00 0.00 -0.295 N ATOM 24 C LIG 1 -6.247 1.469 0.314 0.00 0.00 +0.250 C ATOM 25 O LIG 1 -5.814 2.431 0.944 0.00 0.00 -0.270 OA BRANCH 23 26 ATOM 26 C LIG 1 -6.702 -1.018 -0.004 0.00 0.00 +0.070 C ATOM 27 C LIG 1 -8.039 -1.472 0.589 0.00 0.00 +0.028 C ATOM 28 C LIG 1 -5.717 -2.185 -0.098 0.00 0.00 +0.028 C ENDBRANCH 23 26 BRANCH 23 30 ATOM 29 C LIG 1 -4.065 -0.066 2.079 0.00 0.00 +0.024 C ATOM 30 C LIG 1 -5.587 -0.081 2.079 0.00 0.00 +0.105 C ENDBRANCH 23 30 ENDBRANCH 16 24 ENDBRANCH 15 17 ENDBRANCH 9 15 ENDBRANCH 1 10 BRANCH 5 31 ATOM 31 C LIG 1 2.785 1.329 1.054 0.00 0.00 +0.059 C BRANCH 31 32 ATOM 32 C LIG 1 2.943 1.505 2.602 0.00 0.00 -0.000 C ATOM 33 C LIG 1 2.906 2.987 3.009 0.00 0.00 +0.009 C ATOM 34 C LIG 1 1.928 0.721 3.438 0.00 0.00 +0.009 C ENDBRANCH 31 32 BRANCH 31 35 ATOM 35 C LIG 1 3.023 -0.133 0.582 0.00 0.00 +0.020 C BRANCH 35 36 ATOM 36 C LIG 1 4.457 -0.625 0.822 0.00 0.00 +0.017 C BRANCH 36 37 ATOM 37 C LIG 1 4.666 -2.018 0.218 0.00 0.00 +0.081 C BRANCH 37 38 ATOM 38 N LIG 1 6.025 -2.508 0.413 0.00 0.00 -0.313 NA ATOM 39 H LIG 1 6.374 -2.305 1.353 0.00 0.00 +0.122 HD BRANCH 38 40 ATOM 40 C LIG 1 6.969 -2.041 -0.603 0.00 0.00 +0.114 C BRANCH 40 41 ATOM 41 C LIG 1 8.468 -2.118 -0.203 0.00 0.00 +0.157 C BRANCH 41 42 ATOM 42 O LIG 1 9.306 -1.968 -1.365 0.00 0.00 -0.376 OA ATOM 43 C LIG 1 9.364 -0.635 -1.856 0.00 0.00 +0.194 C ENDBRANCH 41 42 BRANCH 41 44 ATOM 44 C LIG 1 8.840 -3.460 0.448 0.00 0.00 +0.192 C BRANCH 44 45 ATOM 45 O LIG 1 8.429 -3.473 1.822 0.00 0.00 -0.380 OA ATOM 46 C LIG 1 8.651 -4.747 2.414 0.00 0.00 +0.194 C ENDBRANCH 44 45 ENDBRANCH 41 44 ENDBRANCH 40 41 ENDBRANCH 38 40 ENDBRANCH 37 38 ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 31 35 ENDBRANCH 5 31 TORSDOF 17