REMARK Name = BDB044027 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.167 0.534 0.497 0.00 0.00 +0.204 C ATOM 2 C LIG 1 -2.588 -0.178 0.543 0.00 0.00 +0.132 C ATOM 3 N LIG 1 -3.446 0.298 1.676 0.00 0.00 -0.290 N ATOM 4 C LIG 1 -4.844 0.311 1.689 0.00 0.00 +0.249 C ATOM 5 O LIG 1 -5.530 0.489 2.691 0.00 0.00 -0.270 OA ATOM 6 C LIG 1 -2.758 0.560 2.936 0.00 0.00 +0.109 C ATOM 7 C LIG 1 -1.682 1.631 2.768 0.00 0.00 +0.023 C ATOM 8 C LIG 1 -1.252 1.856 1.310 0.00 0.00 +0.061 C ENDROOT BRANCH 1 13 ATOM 9 N LIG 1 4.183 0.016 0.512 0.00 0.00 -0.324 N ATOM 10 C LIG 1 3.683 -0.436 1.834 0.00 0.00 +0.124 C ATOM 11 C LIG 1 2.243 -0.948 1.710 0.00 0.00 +0.127 C ATOM 12 N LIG 1 1.315 0.009 1.071 0.00 0.00 -0.295 N ATOM 13 C LIG 1 -0.044 -0.302 1.220 0.00 0.00 +0.261 C ATOM 14 O LIG 1 -0.355 -1.193 2.018 0.00 0.00 -0.271 OA ATOM 15 C LIG 1 1.861 0.728 -0.091 0.00 0.00 +0.127 C ATOM 16 C LIG 1 3.349 1.128 0.022 0.00 0.00 +0.124 C BRANCH 9 18 ATOM 17 C LIG 1 5.556 -1.992 0.028 0.00 0.00 +0.142 A ATOM 18 C LIG 1 4.661 -0.968 -0.371 0.00 0.00 +0.072 A ATOM 19 C LIG 1 4.324 -0.968 -1.740 0.00 0.00 +0.027 A ATOM 20 C LIG 1 4.765 -1.960 -2.628 0.00 0.00 +0.002 A ATOM 21 C LIG 1 5.574 -2.992 -2.176 0.00 0.00 +0.004 A ATOM 22 C LIG 1 5.973 -3.007 -0.848 0.00 0.00 +0.047 A BRANCH 17 23 ATOM 23 O LIG 1 6.034 -2.064 1.316 0.00 0.00 -0.488 OA BRANCH 23 24 ATOM 24 C LIG 1 7.380 -1.572 1.429 0.00 0.00 +0.257 C BRANCH 24 25 ATOM 25 C LIG 1 7.412 -0.089 1.799 0.00 0.00 +0.200 C BRANCH 25 27 ATOM 26 C LIG 1 6.816 1.479 3.454 0.00 0.00 +0.194 C ATOM 27 O LIG 1 6.906 0.098 3.125 0.00 0.00 -0.380 OA ENDBRANCH 25 27 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 17 23 ENDBRANCH 9 18 ENDBRANCH 1 13 BRANCH 4 28 ATOM 28 C LIG 1 -5.589 0.145 0.431 0.00 0.00 +0.067 A ATOM 29 C LIG 1 -6.465 -0.924 0.219 0.00 0.00 +0.070 A ATOM 30 C LIG 1 -7.181 -0.954 -0.987 0.00 0.00 +0.033 A ATOM 31 C LIG 1 -6.990 0.061 -1.913 0.00 0.00 +0.111 A ATOM 32 N LIG 1 -6.158 1.107 -1.715 0.00 0.00 -0.262 NA ATOM 33 C LIG 1 -5.497 1.140 -0.534 0.00 0.00 +0.124 A BRANCH 29 34 ATOM 34 C LIG 1 -6.684 -1.992 1.255 0.00 0.00 +0.418 C ATOM 35 F LIG 1 -7.129 -3.159 0.698 0.00 0.00 -0.166 F ATOM 36 F LIG 1 -5.566 -2.341 1.943 0.00 0.00 -0.166 F ATOM 37 F LIG 1 -7.626 -1.654 2.174 0.00 0.00 -0.166 F ENDBRANCH 29 34 ENDBRANCH 4 28 BRANCH 1 38 ATOM 38 O LIG 1 -0.780 0.701 -0.896 0.00 0.00 -0.475 OA BRANCH 38 39 ATOM 39 C LIG 1 -1.371 1.697 -1.628 0.00 0.00 +0.122 A ATOM 40 C LIG 1 -0.904 3.010 -1.572 0.00 0.00 +0.046 A ATOM 41 C LIG 1 -1.481 4.004 -2.371 0.00 0.00 +0.016 A ATOM 42 C LIG 1 -2.511 3.690 -3.268 0.00 0.00 +0.055 A ATOM 43 C LIG 1 -2.950 2.360 -3.345 0.00 0.00 +0.016 A ATOM 44 C LIG 1 -2.364 1.369 -2.549 0.00 0.00 +0.046 A BRANCH 42 45 ATOM 45 C LIG 1 -3.152 4.763 -4.116 0.00 0.00 +0.417 C ATOM 46 F LIG 1 -3.562 4.309 -5.335 0.00 0.00 -0.166 F ATOM 47 F LIG 1 -4.256 5.305 -3.525 0.00 0.00 -0.166 F ATOM 48 F LIG 1 -2.313 5.806 -4.374 0.00 0.00 -0.166 F ENDBRANCH 42 45 ENDBRANCH 38 39 ENDBRANCH 1 38 BRANCH 2 49 ATOM 49 C LIG 1 -2.658 -1.722 0.387 0.00 0.00 +0.060 C BRANCH 49 50 ATOM 50 C LIG 1 -2.124 -2.288 -0.939 0.00 0.00 +0.142 C BRANCH 50 51 ATOM 51 O LIG 1 -2.994 -3.370 -1.317 0.00 0.00 -0.389 OA ATOM 52 H LIG 1 -2.700 -4.125 -0.763 0.00 0.00 +0.210 HD ENDBRANCH 50 51 BRANCH 50 53 ATOM 53 C LIG 1 -0.708 -2.864 -0.882 0.00 0.00 +0.187 C BRANCH 53 54 ATOM 54 O LIG 1 -0.694 -3.951 0.043 0.00 0.00 -0.392 OA ATOM 55 H LIG 1 0.232 -4.084 0.319 0.00 0.00 +0.210 HD ENDBRANCH 53 54 ENDBRANCH 50 53 ENDBRANCH 49 50 ENDBRANCH 2 49 TORSDOF 16