REMARK Name = BDB041404 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.655 0.667 2.036 0.00 0.00 -0.019 A ATOM 2 C LIG 1 -1.441 0.025 3.283 0.00 0.00 +0.024 A ATOM 3 C LIG 1 -0.166 -0.085 3.846 0.00 0.00 -0.010 A ATOM 4 C LIG 1 -0.196 -0.781 5.101 0.00 0.00 +0.016 A ATOM 5 C LIG 1 -1.461 -1.173 5.465 0.00 0.00 +0.046 A ATOM 6 C LIG 1 0.931 0.468 3.143 0.00 0.00 +0.013 A ATOM 7 C LIG 1 0.765 1.120 1.909 0.00 0.00 -0.039 A ATOM 8 S LIG 1 -2.624 -0.713 4.312 0.00 0.00 -0.096 S ATOM 9 C LIG 1 -0.524 1.202 1.377 0.00 0.00 +0.010 A ENDROOT BRANCH 1 10 ATOM 10 C LIG 1 -3.021 0.795 1.385 0.00 0.00 +0.121 C BRANCH 10 19 ATOM 11 C LIG 1 -2.757 -0.258 -1.613 0.00 0.00 +0.187 C ATOM 12 O LIG 1 -4.039 -0.366 -2.263 0.00 0.00 -0.486 OA ATOM 13 C LIG 1 -4.905 0.593 -1.824 0.00 0.00 +0.144 A ATOM 14 C LIG 1 -5.363 0.661 -0.506 0.00 0.00 +0.100 A ATOM 15 N LIG 1 -6.204 1.643 -0.081 0.00 0.00 -0.213 NA ATOM 16 C LIG 1 -6.605 2.526 -1.009 0.00 0.00 +0.213 A ATOM 17 C LIG 1 -6.241 2.517 -2.338 0.00 0.00 +0.070 A ATOM 18 C LIG 1 -4.960 -0.389 0.509 0.00 0.00 +0.144 C ATOM 19 N LIG 1 -3.525 -0.469 0.832 0.00 0.00 -0.289 NA ATOM 20 C LIG 1 -5.370 1.518 -2.754 0.00 0.00 +0.053 A ATOM 21 C LIG 1 -2.739 -1.037 -0.277 0.00 0.00 +0.129 C BRANCH 11 23 ATOM 22 C LIG 1 -1.901 -2.248 -3.014 0.00 0.00 +0.007 C ATOM 23 C LIG 1 -1.706 -0.794 -2.602 0.00 0.00 +0.042 C ENDBRANCH 11 23 BRANCH 16 24 ATOM 24 O LIG 1 -7.445 3.478 -0.534 0.00 0.00 -0.492 OA ATOM 25 H LIG 1 -7.509 3.195 0.396 0.00 0.00 +0.294 HD ENDBRANCH 16 24 ENDBRANCH 10 19 ENDBRANCH 1 10 BRANCH 7 26 ATOM 26 C LIG 1 2.007 1.673 1.199 0.00 0.00 +0.060 C BRANCH 26 27 ATOM 27 C LIG 1 2.854 0.540 0.597 0.00 0.00 -0.031 A ATOM 28 C LIG 1 4.197 0.309 0.987 0.00 0.00 -0.023 A ATOM 29 C LIG 1 4.882 1.127 2.044 0.00 0.00 +0.046 C ATOM 30 C LIG 1 4.880 -0.717 0.335 0.00 0.00 +0.072 A ATOM 31 N LIG 1 6.215 -1.150 0.535 0.00 0.00 -0.262 N ATOM 32 H LIG 1 6.875 -0.383 0.638 0.00 0.00 +0.168 HD ATOM 33 N LIG 1 6.501 -2.109 -0.497 0.00 0.00 -0.160 NA ATOM 34 H LIG 1 7.038 -1.651 -1.242 0.00 0.00 +0.168 HD ATOM 35 N LIG 1 5.225 -2.506 -1.030 0.00 0.00 -0.249 N ATOM 36 C LIG 1 5.136 -3.104 -2.350 0.00 0.00 +0.151 C ATOM 37 C LIG 1 4.278 -1.563 -0.612 0.00 0.00 +0.110 A ATOM 38 C LIG 1 2.956 -1.373 -0.955 0.00 0.00 +0.154 A ATOM 39 C LIG 1 2.261 -0.303 -0.381 0.00 0.00 +0.052 A BRANCH 38 40 ATOM 40 O LIG 1 2.340 -2.162 -1.881 0.00 0.00 -0.404 OA BRANCH 40 41 ATOM 41 C LIG 1 1.521 -3.138 -1.245 0.00 0.00 +0.575 C ATOM 42 F LIG 1 1.067 -3.989 -2.193 0.00 0.00 -0.133 F ATOM 43 F LIG 1 2.201 -3.856 -0.329 0.00 0.00 -0.133 F ATOM 44 F LIG 1 0.448 -2.559 -0.664 0.00 0.00 -0.133 F ENDBRANCH 40 41 ENDBRANCH 38 40 ENDBRANCH 26 27 BRANCH 26 45 ATOM 45 C LIG 1 1.704 2.760 0.152 0.00 0.00 +0.133 C BRANCH 45 46 ATOM 46 C LIG 1 2.948 3.474 -0.291 0.00 0.00 +0.306 C ATOM 47 O LIG 1 3.461 3.413 -1.395 0.00 0.00 -0.251 OA BRANCH 46 48 ATOM 48 O LIG 1 3.472 4.262 0.667 0.00 0.00 -0.481 OA ATOM 49 H LIG 1 4.242 4.686 0.231 0.00 0.00 +0.295 HD ENDBRANCH 46 48 ENDBRANCH 45 46 ENDBRANCH 26 45 ENDBRANCH 7 26 TORSDOF 11