REMARK Name = BDB029101 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.706 -0.076 -2.085 0.00 0.00 -0.322 N ATOM 2 C LIG 1 2.278 -1.198 -1.552 0.00 0.00 +0.149 A ATOM 3 C LIG 1 3.405 -0.815 -0.858 0.00 0.00 +0.091 A ATOM 4 C LIG 1 4.194 -1.845 -0.218 0.00 0.00 +0.263 A ATOM 5 N LIG 1 3.678 -3.132 -0.414 0.00 0.00 -0.302 N ATOM 6 C LIG 1 2.515 -3.358 -1.138 0.00 0.00 +0.204 A ATOM 7 C LIG 1 4.394 -4.239 0.181 0.00 0.00 +0.153 C ATOM 8 O LIG 1 5.207 -1.606 0.433 0.00 0.00 -0.267 OA ATOM 9 C LIG 1 3.525 0.598 -0.967 0.00 0.00 +0.017 A ATOM 10 N LIG 1 1.782 -2.448 -1.710 0.00 0.00 -0.219 NA ATOM 11 C LIG 1 2.451 1.024 -1.733 0.00 0.00 +0.097 A ENDROOT BRANCH 9 12 ATOM 12 C LIG 1 4.513 1.512 -0.421 0.00 0.00 +0.023 A ATOM 13 C LIG 1 5.166 2.446 -1.234 0.00 0.00 +0.170 A ATOM 14 F LIG 1 4.902 2.515 -2.548 0.00 0.00 -0.202 F ATOM 15 C LIG 1 6.104 3.318 -0.691 0.00 0.00 +0.201 A ATOM 16 F LIG 1 6.717 4.219 -1.474 0.00 0.00 -0.199 F ATOM 17 C LIG 1 6.410 3.284 0.667 0.00 0.00 +0.167 A ATOM 18 C LIG 1 5.774 2.356 1.492 0.00 0.00 +0.081 A ATOM 19 C LIG 1 4.827 1.471 0.946 0.00 0.00 +0.028 A BRANCH 18 20 ATOM 20 C LIG 1 6.096 2.262 2.936 0.00 0.00 +0.245 C ATOM 21 O LIG 1 7.243 2.250 3.359 0.00 0.00 -0.270 OA ATOM 22 N LIG 1 5.024 2.178 3.784 0.00 0.00 -0.325 N ATOM 23 H LIG 1 4.085 2.401 3.490 0.00 0.00 +0.145 HD ATOM 24 H LIG 1 5.238 2.229 4.772 0.00 0.00 +0.145 HD ENDBRANCH 18 20 BRANCH 17 25 ATOM 25 O LIG 1 7.300 4.194 1.170 0.00 0.00 -0.503 OA ATOM 26 H LIG 1 7.693 4.683 0.424 0.00 0.00 +0.292 HD ENDBRANCH 17 25 ENDBRANCH 9 12 BRANCH 1 27 ATOM 27 C LIG 1 0.520 -0.060 -2.921 0.00 0.00 +0.219 C BRANCH 27 30 ATOM 28 N LIG 1 -1.042 -1.315 -1.546 0.00 0.00 -0.283 N ATOM 29 H LIG 1 -0.307 -2.024 -1.609 0.00 0.00 +0.155 HD ATOM 30 C LIG 1 -0.750 -0.076 -2.094 0.00 0.00 +0.237 C ATOM 31 O LIG 1 -1.424 0.944 -1.968 0.00 0.00 -0.274 OA BRANCH 28 37 ATOM 32 C LIG 1 -4.379 -1.223 0.175 0.00 0.00 +0.123 A ATOM 33 N LIG 1 -4.407 -2.456 0.727 0.00 0.00 -0.239 NA ATOM 34 C LIG 1 -3.353 -3.281 0.537 0.00 0.00 +0.134 A ATOM 35 C LIG 1 -2.231 -2.945 -0.198 0.00 0.00 +0.080 A ATOM 36 CL LIG 1 -0.960 -4.096 -0.363 0.00 0.00 -0.080 Cl ATOM 37 C LIG 1 -2.182 -1.679 -0.781 0.00 0.00 +0.057 A ATOM 38 C LIG 1 -3.280 -0.830 -0.597 0.00 0.00 +0.068 A BRANCH 32 41 ATOM 39 C LIG 1 -5.710 1.779 -0.792 0.00 0.00 +0.029 C ATOM 40 C LIG 1 -5.265 1.073 0.494 0.00 0.00 +0.086 C ATOM 41 N LIG 1 -5.484 -0.387 0.352 0.00 0.00 -0.310 N ATOM 42 C LIG 1 -6.563 -0.961 1.183 0.00 0.00 +0.122 C ATOM 43 C LIG 1 -7.770 -0.001 1.260 0.00 0.00 +0.100 C ATOM 44 N LIG 1 -7.477 1.352 1.777 0.00 0.00 -0.313 NA ATOM 45 H LIG 1 -7.972 2.026 1.194 0.00 0.00 +0.122 HD ATOM 46 C LIG 1 -6.031 1.635 1.728 0.00 0.00 +0.103 C ENDBRANCH 32 41 ENDBRANCH 28 37 ENDBRANCH 27 30 ENDBRANCH 1 27 TORSDOF 7