REMARK Name = BDB041819 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.361 -0.356 -0.668 0.00 0.00 +0.083 C ATOM 2 C LIG 1 -2.298 -0.284 -1.883 0.00 0.00 +0.172 C ATOM 3 C LIG 1 -3.459 -1.313 -1.913 0.00 0.00 +0.242 C ATOM 4 O LIG 1 -3.991 -1.597 -2.989 0.00 0.00 -0.273 OA ATOM 5 N LIG 1 -4.008 -1.759 -0.697 0.00 0.00 -0.254 N ATOM 6 C LIG 1 -3.295 -1.485 0.477 0.00 0.00 +0.135 A ATOM 7 N LIG 1 -3.547 -1.859 1.799 0.00 0.00 -0.218 N ATOM 8 N LIG 1 -2.897 -1.013 2.654 0.00 0.00 -0.173 NA ATOM 9 C LIG 1 -1.945 -0.466 1.895 0.00 0.00 +0.141 A ATOM 10 C LIG 1 -2.122 -0.766 0.534 0.00 0.00 +0.022 A ENDROOT BRANCH 1 13 ATOM 11 C LIG 1 2.138 -1.859 -0.299 0.00 0.00 +0.034 A ATOM 12 C LIG 1 1.056 -0.975 -0.289 0.00 0.00 +0.027 A ATOM 13 C LIG 1 -0.219 -1.361 -0.757 0.00 0.00 -0.036 A ATOM 14 C LIG 1 -0.378 -2.664 -1.253 0.00 0.00 +0.004 A ATOM 15 C LIG 1 0.695 -3.555 -1.260 0.00 0.00 +0.002 A ATOM 16 C LIG 1 1.943 -3.157 -0.777 0.00 0.00 +0.023 A BRANCH 11 18 ATOM 17 C LIG 1 3.882 -0.283 0.551 0.00 0.00 +0.245 C ATOM 18 N LIG 1 3.429 -1.523 0.156 0.00 0.00 -0.282 N ATOM 19 H LIG 1 4.109 -2.272 0.152 0.00 0.00 +0.155 HD ATOM 20 O LIG 1 3.263 0.771 0.557 0.00 0.00 -0.270 OA BRANCH 17 23 ATOM 21 C LIG 1 7.091 -1.288 2.475 0.00 0.00 +0.035 C ATOM 22 C LIG 1 5.700 -1.110 1.955 0.00 0.00 -0.020 C ATOM 23 C LIG 1 5.327 -0.305 0.937 0.00 0.00 +0.024 C BRANCH 23 24 ATOM 24 C LIG 1 6.218 0.574 0.092 0.00 0.00 +0.125 C BRANCH 24 25 ATOM 25 N LIG 1 6.768 1.717 0.830 0.00 0.00 -0.288 NA ATOM 26 C LIG 1 7.628 2.595 0.048 0.00 0.00 +0.070 C ATOM 27 C LIG 1 9.096 2.467 0.344 0.00 0.00 +0.184 C ATOM 28 O LIG 1 9.345 2.053 -1.041 0.00 0.00 -0.376 OA ATOM 29 C LIG 1 7.965 2.372 -1.400 0.00 0.00 +0.184 C ATOM 30 C LIG 1 6.886 3.821 0.486 0.00 0.00 +0.042 C ATOM 31 C LIG 1 5.775 2.827 0.907 0.00 0.00 +0.087 C ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 17 23 ENDBRANCH 11 18 ENDBRANCH 1 13 BRANCH 7 32 ATOM 32 C LIG 1 -4.162 -3.028 2.326 0.00 0.00 +0.067 A ATOM 33 C LIG 1 -4.633 -3.025 3.647 0.00 0.00 +0.028 A ATOM 34 C LIG 1 -5.203 -4.179 4.188 0.00 0.00 +0.002 A ATOM 35 C LIG 1 -5.285 -5.345 3.425 0.00 0.00 +0.000 A ATOM 36 C LIG 1 -4.783 -5.364 2.123 0.00 0.00 +0.002 A ATOM 37 C LIG 1 -4.212 -4.213 1.576 0.00 0.00 +0.028 A ENDBRANCH 7 32 BRANCH 2 38 ATOM 38 N LIG 1 -2.957 1.029 -1.960 0.00 0.00 -0.297 N ATOM 39 H LIG 1 -3.794 1.204 -1.409 0.00 0.00 +0.150 HD ATOM 40 C LIG 1 -2.526 2.049 -2.790 0.00 0.00 +0.282 C ATOM 41 O LIG 1 -1.535 1.954 -3.505 0.00 0.00 -0.267 OA BRANCH 40 42 ATOM 42 C LIG 1 -3.385 3.293 -2.732 0.00 0.00 +0.216 A ATOM 43 N LIG 1 -4.378 3.281 -1.811 0.00 0.00 -0.219 NA ATOM 44 C LIG 1 -5.156 4.393 -1.744 0.00 0.00 +0.147 A ATOM 45 C LIG 1 -4.950 5.477 -2.584 0.00 0.00 +0.052 A ATOM 46 C LIG 1 -3.905 5.380 -3.475 0.00 0.00 +0.115 A ATOM 47 N LIG 1 -3.105 4.305 -3.569 0.00 0.00 -0.232 NA BRANCH 44 48 ATOM 48 C LIG 1 -6.288 4.452 -0.729 0.00 0.00 +0.434 C ATOM 49 F LIG 1 -7.511 4.475 -1.321 0.00 0.00 -0.164 F ATOM 50 F LIG 1 -6.235 5.567 0.048 0.00 0.00 -0.164 F ATOM 51 F LIG 1 -6.308 3.402 0.137 0.00 0.00 -0.164 F ENDBRANCH 44 48 ENDBRANCH 40 42 ENDBRANCH 2 38 BRANCH 5 52 ATOM 52 C LIG 1 -5.401 -2.214 -0.747 0.00 0.00 +0.112 C ATOM 53 C LIG 1 -6.372 -1.039 -0.761 0.00 0.00 +0.025 C ENDBRANCH 5 52 TORSDOF 10