REMARK Name = BDB037337 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.369 -1.917 0.945 0.00 0.00 -0.254 N ATOM 2 C LIG 1 -1.244 -1.766 0.116 0.00 0.00 +0.135 A ATOM 3 C LIG 1 -1.144 -0.870 -0.941 0.00 0.00 +0.027 A ATOM 4 C LIG 1 0.236 -0.876 -1.284 0.00 0.00 +0.086 A ATOM 5 N LIG 1 0.913 -1.757 -0.521 0.00 0.00 -0.168 NA ATOM 6 C LIG 1 -2.389 -0.190 -1.406 0.00 0.00 +0.083 C ATOM 7 C LIG 1 -3.296 0.137 -0.205 0.00 0.00 +0.172 C ATOM 8 N LIG 1 -0.048 -2.474 0.116 0.00 0.00 -0.218 N ATOM 9 C LIG 1 -3.500 -1.117 0.677 0.00 0.00 +0.242 C ATOM 10 O LIG 1 -4.580 -1.290 1.253 0.00 0.00 -0.273 OA ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 -2.103 0.956 -2.353 0.00 0.00 -0.037 A ATOM 12 C LIG 1 -1.564 2.185 -1.934 0.00 0.00 +0.007 A ATOM 13 C LIG 1 -1.352 3.225 -2.844 0.00 0.00 +0.038 A ATOM 14 C LIG 1 -1.681 3.049 -4.179 0.00 0.00 +0.123 A ATOM 15 F LIG 1 -1.480 4.046 -5.051 0.00 0.00 -0.205 F ATOM 16 C LIG 1 -2.214 1.848 -4.625 0.00 0.00 +0.038 A ATOM 17 C LIG 1 -2.423 0.806 -3.718 0.00 0.00 +0.007 A ENDBRANCH 6 11 BRANCH 8 18 ATOM 18 C LIG 1 0.232 -3.825 0.459 0.00 0.00 +0.067 A ATOM 19 C LIG 1 -0.775 -4.800 0.429 0.00 0.00 +0.028 A ATOM 20 C LIG 1 -0.470 -6.129 0.730 0.00 0.00 +0.002 A ATOM 21 C LIG 1 0.839 -6.493 1.042 0.00 0.00 +0.000 A ATOM 22 C LIG 1 1.851 -5.534 1.041 0.00 0.00 +0.002 A ATOM 23 C LIG 1 1.553 -4.204 0.739 0.00 0.00 +0.028 A ENDBRANCH 8 18 BRANCH 7 24 ATOM 24 N LIG 1 -2.774 1.165 0.716 0.00 0.00 -0.299 N ATOM 25 H LIG 1 -1.882 0.951 1.153 0.00 0.00 +0.150 HD ATOM 26 C LIG 1 -3.536 1.946 1.550 0.00 0.00 +0.245 C ATOM 27 O LIG 1 -3.079 2.338 2.618 0.00 0.00 -0.270 OA BRANCH 26 28 ATOM 28 C LIG 1 -4.909 2.317 1.154 0.00 0.00 +0.037 A ATOM 29 C LIG 1 -5.950 2.115 2.065 0.00 0.00 +0.025 A ATOM 30 C LIG 1 -7.264 2.470 1.723 0.00 0.00 +0.056 A ATOM 31 C LIG 1 -7.504 3.055 0.468 0.00 0.00 +0.012 A ATOM 32 C LIG 1 -6.457 3.276 -0.431 0.00 0.00 +0.001 A ATOM 33 C LIG 1 -5.156 2.912 -0.087 0.00 0.00 +0.013 A BRANCH 30 34 ATOM 34 C LIG 1 -8.398 2.266 2.697 0.00 0.00 +0.417 C ATOM 35 F LIG 1 -9.546 1.854 2.088 0.00 0.00 -0.166 F ATOM 36 F LIG 1 -8.720 3.409 3.362 0.00 0.00 -0.166 F ATOM 37 F LIG 1 -8.133 1.336 3.655 0.00 0.00 -0.166 F ENDBRANCH 30 34 ENDBRANCH 26 28 ENDBRANCH 7 24 BRANCH 1 39 ATOM 38 C LIG 1 -2.166 -1.654 3.400 0.00 0.00 +0.025 C ATOM 39 C LIG 1 -2.383 -2.615 2.235 0.00 0.00 +0.112 C ENDBRANCH 1 39 BRANCH 4 40 ATOM 40 C LIG 1 1.020 -0.103 -2.309 0.00 0.00 +0.162 C BRANCH 40 41 ATOM 41 N LIG 1 2.294 0.272 -1.721 0.00 0.00 -0.306 N ATOM 42 H LIG 1 2.794 -0.512 -1.321 0.00 0.00 +0.149 HD ATOM 43 C LIG 1 2.458 1.494 -1.125 0.00 0.00 +0.237 C ATOM 44 O LIG 1 1.659 2.418 -1.198 0.00 0.00 -0.271 OA BRANCH 43 45 ATOM 45 C LIG 1 3.667 1.628 -0.283 0.00 0.00 +0.074 C ATOM 46 C LIG 1 4.822 1.008 -0.558 0.00 0.00 +0.096 C BRANCH 46 47 ATOM 47 C LIG 1 5.984 1.224 0.324 0.00 0.00 +0.333 C ATOM 48 O LIG 1 5.972 1.891 1.342 0.00 0.00 -0.246 OA BRANCH 47 49 ATOM 49 O LIG 1 7.027 0.543 -0.207 0.00 0.00 -0.456 OA BRANCH 49 50 ATOM 50 C LIG 1 8.322 0.556 0.448 0.00 0.00 +0.106 C ATOM 51 C LIG 1 9.223 -0.305 -0.450 0.00 0.00 +0.055 C ATOM 52 C LIG 1 8.248 -0.091 1.835 0.00 0.00 +0.055 C ATOM 53 C LIG 1 8.903 1.974 0.508 0.00 0.00 +0.055 C ENDBRANCH 49 50 ENDBRANCH 47 49 ENDBRANCH 46 47 ENDBRANCH 43 45 ENDBRANCH 40 41 ENDBRANCH 4 40 TORSDOF 12