REMARK Name = BDB017775 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.016 -0.440 0.753 0.00 0.00 -0.010 A ATOM 2 C LIG 1 2.554 -1.761 0.565 0.00 0.00 +0.004 A ATOM 3 C LIG 1 1.491 -2.659 0.634 0.00 0.00 +0.050 A ATOM 4 C LIG 1 1.653 -4.044 0.513 0.00 0.00 +0.064 A ATOM 5 C LIG 1 2.949 -4.517 0.310 0.00 0.00 +0.125 A ATOM 6 C LIG 1 4.039 -3.662 0.247 0.00 0.00 +0.039 A ATOM 7 F LIG 1 3.145 -5.838 0.180 0.00 0.00 -0.205 F ATOM 8 N LIG 1 0.362 -1.919 0.878 0.00 0.00 -0.351 N ATOM 9 H LIG 1 -0.539 -2.328 1.079 0.00 0.00 +0.166 HD ATOM 10 C LIG 1 3.856 -2.281 0.385 0.00 0.00 +0.013 A ATOM 11 C LIG 1 0.629 -0.571 0.844 0.00 0.00 +0.087 A ENDROOT BRANCH 11 12 ATOM 12 C LIG 1 -0.387 0.431 1.031 0.00 0.00 +0.159 A ATOM 13 N LIG 1 -1.698 0.426 0.575 0.00 0.00 -0.321 N ATOM 14 C LIG 1 -2.345 1.494 1.174 0.00 0.00 +0.069 A ATOM 15 C LIG 1 -1.332 2.189 1.828 0.00 0.00 +0.092 A ATOM 16 C LIG 1 -1.622 3.375 2.514 0.00 0.00 +0.068 A ATOM 17 C LIG 1 -2.944 3.813 2.531 0.00 0.00 +0.126 A ATOM 18 C LIG 1 -3.960 3.104 1.899 0.00 0.00 +0.040 A ATOM 19 F LIG 1 -3.248 4.945 3.180 0.00 0.00 -0.205 F ATOM 20 C LIG 1 -3.679 1.922 1.208 0.00 0.00 +0.031 A ATOM 21 N LIG 1 -0.138 1.541 1.697 0.00 0.00 -0.226 NA BRANCH 13 22 ATOM 22 C LIG 1 -2.325 -0.525 -0.328 0.00 0.00 +0.146 C BRANCH 22 23 ATOM 23 C LIG 1 -2.645 -0.066 -1.774 0.00 0.00 +0.096 C ATOM 24 N LIG 1 -3.799 0.832 -1.936 0.00 0.00 -0.295 N ATOM 25 C LIG 1 -5.140 0.576 -1.742 0.00 0.00 +0.237 C ATOM 26 O LIG 1 -5.968 1.497 -1.761 0.00 0.00 -0.274 OA ATOM 27 C LIG 1 -3.386 2.095 -2.525 0.00 0.00 +0.108 C ATOM 28 C LIG 1 -2.157 1.718 -3.331 0.00 0.00 +0.021 C ATOM 29 C LIG 1 -1.482 0.677 -2.450 0.00 0.00 +0.026 C BRANCH 25 30 ATOM 30 C LIG 1 -5.624 -0.878 -1.509 0.00 0.00 +0.164 C BRANCH 30 31 ATOM 31 C LIG 1 -6.259 -1.530 -2.781 0.00 0.00 -0.011 C ATOM 32 C LIG 1 -5.198 -1.691 -3.888 0.00 0.00 +0.013 C ATOM 33 C LIG 1 -7.434 -0.715 -3.355 0.00 0.00 +0.013 C ATOM 34 C LIG 1 -6.783 -2.939 -2.422 0.00 0.00 +0.013 C ENDBRANCH 30 31 BRANCH 30 35 ATOM 35 N LIG 1 -6.593 -0.778 -0.410 0.00 0.00 -0.302 N ATOM 36 H LIG 1 -7.305 -0.068 -0.544 0.00 0.00 +0.150 HD ATOM 37 C LIG 1 -6.279 -1.153 0.877 0.00 0.00 +0.230 C ATOM 38 O LIG 1 -5.261 -1.800 1.132 0.00 0.00 -0.274 OA BRANCH 37 39 ATOM 39 C LIG 1 -7.330 -0.788 1.963 0.00 0.00 +0.137 C ATOM 40 C LIG 1 -7.859 0.644 1.853 0.00 0.00 +0.034 C BRANCH 39 41 ATOM 41 N LIG 1 -6.805 -1.093 3.317 0.00 0.00 -0.309 NA ATOM 42 H LIG 1 -6.363 -2.017 3.265 0.00 0.00 +0.122 HD ATOM 43 C LIG 1 -5.798 -0.153 3.801 0.00 0.00 +0.101 C ENDBRANCH 39 41 ENDBRANCH 37 39 ENDBRANCH 30 35 ENDBRANCH 25 30 ENDBRANCH 22 23 ENDBRANCH 13 22 ENDBRANCH 11 12 BRANCH 1 44 ATOM 44 C LIG 1 2.834 0.814 0.913 0.00 0.00 +0.060 C BRANCH 44 47 ATOM 45 C LIG 1 5.632 0.770 -0.960 0.00 0.00 +0.236 C ATOM 46 N LIG 1 4.278 0.910 -1.179 0.00 0.00 -0.294 N ATOM 47 C LIG 1 3.277 1.585 -0.347 0.00 0.00 +0.083 C ATOM 48 C LIG 1 2.163 1.944 -1.333 0.00 0.00 +0.061 C ATOM 49 C LIG 1 2.241 0.878 -2.418 0.00 0.00 +0.185 C ATOM 50 F LIG 1 1.453 -0.177 -2.094 0.00 0.00 -0.244 F ATOM 51 C LIG 1 3.701 0.452 -2.438 0.00 0.00 +0.145 C ATOM 52 O LIG 1 6.349 0.167 -1.770 0.00 0.00 -0.274 OA BRANCH 45 53 ATOM 53 C LIG 1 6.274 1.469 0.260 0.00 0.00 +0.159 C BRANCH 53 54 ATOM 54 N LIG 1 7.454 0.685 0.628 0.00 0.00 -0.303 N ATOM 55 H LIG 1 8.110 0.532 -0.131 0.00 0.00 +0.149 HD ATOM 56 C LIG 1 7.337 -0.345 1.543 0.00 0.00 +0.230 C ATOM 57 O LIG 1 6.336 -0.499 2.239 0.00 0.00 -0.274 OA BRANCH 56 58 ATOM 58 C LIG 1 8.563 -1.284 1.605 0.00 0.00 +0.137 C ATOM 59 C LIG 1 8.511 -2.253 0.426 0.00 0.00 +0.034 C BRANCH 58 60 ATOM 60 N LIG 1 8.565 -2.069 2.859 0.00 0.00 -0.309 NA ATOM 61 H LIG 1 7.603 -2.379 3.023 0.00 0.00 +0.122 HD ATOM 62 C LIG 1 8.979 -1.259 4.000 0.00 0.00 +0.101 C ENDBRANCH 58 60 ENDBRANCH 56 58 ENDBRANCH 53 54 BRANCH 53 64 ATOM 63 C LIG 1 7.173 3.701 1.064 0.00 0.00 +0.006 C ATOM 64 C LIG 1 6.674 2.898 -0.130 0.00 0.00 +0.028 C ENDBRANCH 53 64 ENDBRANCH 45 53 ENDBRANCH 44 47 ENDBRANCH 1 44 TORSDOF 15