REMARK Name = BDB029142 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.139 1.719 0.456 0.00 0.00 -0.322 N ATOM 2 C LIG 1 -0.038 0.473 1.016 0.00 0.00 +0.149 A ATOM 3 C LIG 1 -1.217 -0.193 0.789 0.00 0.00 +0.091 A ATOM 4 C LIG 1 -1.361 -1.532 1.311 0.00 0.00 +0.264 A ATOM 5 N LIG 1 -0.193 -2.015 1.929 0.00 0.00 -0.299 N ATOM 6 C LIG 1 0.941 -1.210 2.096 0.00 0.00 +0.111 A ATOM 7 C LIG 1 2.122 -1.804 2.830 0.00 0.00 +0.086 C ATOM 8 C LIG 1 -0.242 -3.372 2.448 0.00 0.00 +0.153 C ATOM 9 O LIG 1 -2.418 -2.154 1.245 0.00 0.00 -0.267 OA ATOM 10 C LIG 1 -2.068 0.667 0.048 0.00 0.00 +0.017 A ATOM 11 N LIG 1 1.058 0.017 1.663 0.00 0.00 -0.216 NA ATOM 12 C LIG 1 -1.376 1.854 -0.130 0.00 0.00 +0.097 A ENDROOT BRANCH 10 13 ATOM 13 C LIG 1 -3.396 0.436 -0.480 0.00 0.00 +0.023 A ATOM 14 C LIG 1 -3.635 -0.608 -1.380 0.00 0.00 +0.170 A ATOM 15 F LIG 1 -2.627 -1.394 -1.793 0.00 0.00 -0.202 F ATOM 16 C LIG 1 -4.914 -0.827 -1.881 0.00 0.00 +0.201 A ATOM 17 F LIG 1 -5.116 -1.819 -2.762 0.00 0.00 -0.199 F ATOM 18 C LIG 1 -5.978 -0.013 -1.492 0.00 0.00 +0.167 A ATOM 19 C LIG 1 -5.758 1.019 -0.571 0.00 0.00 +0.081 A ATOM 20 C LIG 1 -4.463 1.254 -0.083 0.00 0.00 +0.028 A BRANCH 19 21 ATOM 21 C LIG 1 -6.845 1.898 -0.075 0.00 0.00 +0.245 C ATOM 22 O LIG 1 -6.635 3.048 0.283 0.00 0.00 -0.270 OA ATOM 23 N LIG 1 -8.099 1.349 -0.007 0.00 0.00 -0.325 N ATOM 24 H LIG 1 -8.772 1.915 0.500 0.00 0.00 +0.145 HD ATOM 25 H LIG 1 -8.196 0.345 0.118 0.00 0.00 +0.145 HD ENDBRANCH 19 21 BRANCH 18 26 ATOM 26 O LIG 1 -7.202 -0.254 -2.060 0.00 0.00 -0.503 OA ATOM 27 H LIG 1 -7.773 0.528 -1.931 0.00 0.00 +0.292 HD ENDBRANCH 18 26 ENDBRANCH 10 13 BRANCH 1 28 ATOM 28 C LIG 1 0.889 2.743 0.505 0.00 0.00 +0.219 C BRANCH 28 31 ATOM 29 N LIG 1 2.965 1.551 0.104 0.00 0.00 -0.280 N ATOM 30 H LIG 1 2.546 0.856 0.731 0.00 0.00 +0.155 HD ATOM 31 C LIG 1 2.037 2.432 -0.433 0.00 0.00 +0.237 C ATOM 32 O LIG 1 2.086 2.905 -1.566 0.00 0.00 -0.274 OA BRANCH 29 36 ATOM 33 C LIG 1 5.563 -0.716 -1.191 0.00 0.00 +0.253 A ATOM 34 C LIG 1 4.447 -0.233 -0.518 0.00 0.00 +0.207 A ATOM 35 F LIG 1 3.653 -1.068 0.172 0.00 0.00 -0.198 F ATOM 36 C LIG 1 4.136 1.129 -0.580 0.00 0.00 +0.094 A ATOM 37 C LIG 1 5.018 1.975 -1.264 0.00 0.00 +0.083 A ATOM 38 CL LIG 1 4.947 3.698 -1.204 0.00 0.00 -0.080 Cl ATOM 39 C LIG 1 6.111 1.398 -1.907 0.00 0.00 +0.136 A ATOM 40 N LIG 1 6.401 0.074 -1.899 0.00 0.00 -0.217 NA BRANCH 33 42 ATOM 41 C LIG 1 6.939 -2.488 -1.866 0.00 0.00 +0.279 C ATOM 42 O LIG 1 5.809 -2.072 -1.106 0.00 0.00 -0.478 OA ENDBRANCH 33 42 ENDBRANCH 29 36 ENDBRANCH 28 31 ENDBRANCH 1 28 TORSDOF 7