REMARK Name = BDB053526 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -4.978 0.085 -0.444 0.00 0.00 +0.151 A ATOM 2 C LIG 1 -3.862 0.636 -1.119 0.00 0.00 +0.012 A ATOM 3 C LIG 1 -3.671 1.139 -2.509 0.00 0.00 +0.044 C ATOM 4 C LIG 1 -2.471 2.119 -2.593 0.00 0.00 +0.043 C ATOM 5 C LIG 1 -1.308 1.766 -1.698 0.00 0.00 -0.001 A ATOM 6 C LIG 1 -1.482 1.062 -0.517 0.00 0.00 +0.097 A ATOM 7 N LIG 1 -0.500 0.758 0.345 0.00 0.00 -0.212 NA ATOM 8 C LIG 1 0.728 1.198 0.030 0.00 0.00 +0.220 A ATOM 9 N LIG 1 0.997 1.907 -1.081 0.00 0.00 -0.222 NA ATOM 10 C LIG 1 -0.022 2.182 -1.919 0.00 0.00 +0.120 A ATOM 11 C LIG 1 -2.820 0.596 -0.213 0.00 0.00 +0.091 A ATOM 12 N LIG 1 -3.337 0.070 0.933 0.00 0.00 -0.264 N ATOM 13 C LIG 1 -2.657 -0.159 2.186 0.00 0.00 +0.173 C ATOM 14 N LIG 1 -4.654 -0.231 0.831 0.00 0.00 -0.166 NA ENDROOT BRANCH 1 17 ATOM 15 N LIG 1 -7.154 -0.747 -0.018 0.00 0.00 -0.280 N ATOM 16 H LIG 1 -6.749 -0.655 0.911 0.00 0.00 +0.155 HD ATOM 17 C LIG 1 -6.342 -0.136 -0.964 0.00 0.00 +0.269 C ATOM 18 O LIG 1 -6.679 0.237 -2.083 0.00 0.00 -0.268 OA BRANCH 15 20 ATOM 19 C LIG 1 -9.338 -0.239 0.902 0.00 0.00 -0.026 A ATOM 20 C LIG 1 -8.557 -0.820 -0.127 0.00 0.00 +0.040 A ATOM 21 C LIG 1 -9.184 -1.507 -1.190 0.00 0.00 -0.026 A ATOM 22 C LIG 1 -10.591 -1.541 -1.239 0.00 0.00 +0.005 A ATOM 23 C LIG 1 -11.363 -0.943 -0.246 0.00 0.00 +0.001 A ATOM 24 C LIG 1 -10.740 -0.307 0.823 0.00 0.00 +0.005 A BRANCH 19 26 ATOM 25 C LIG 1 -8.451 -0.465 3.246 0.00 0.00 +0.009 C ATOM 26 C LIG 1 -8.737 0.482 2.089 0.00 0.00 +0.033 C ENDBRANCH 19 26 BRANCH 21 27 ATOM 27 C LIG 1 -8.444 -2.349 -2.210 0.00 0.00 +0.033 C ATOM 28 C LIG 1 -8.373 -3.809 -1.780 0.00 0.00 +0.009 C ENDBRANCH 21 27 ENDBRANCH 15 20 ENDBRANCH 1 17 BRANCH 8 29 ATOM 29 N LIG 1 1.722 0.849 0.932 0.00 0.00 -0.281 N ATOM 30 H LIG 1 1.347 0.251 1.657 0.00 0.00 +0.155 HD BRANCH 29 31 ATOM 31 C LIG 1 3.085 1.160 1.073 0.00 0.00 +0.076 A ATOM 32 C LIG 1 3.832 0.479 2.069 0.00 0.00 +0.152 A ATOM 33 C LIG 1 5.194 0.744 2.232 0.00 0.00 +0.061 A ATOM 34 C LIG 1 5.828 1.668 1.397 0.00 0.00 +0.040 A ATOM 35 C LIG 1 5.101 2.365 0.433 0.00 0.00 +0.015 A ATOM 36 C LIG 1 3.741 2.098 0.265 0.00 0.00 +0.028 A BRANCH 34 37 ATOM 37 C LIG 1 7.251 1.974 1.639 0.00 0.00 +0.247 C ATOM 38 N LIG 1 8.165 1.874 0.606 0.00 0.00 -0.293 N ATOM 39 C LIG 1 8.014 1.239 -0.718 0.00 0.00 +0.090 C ATOM 40 C LIG 1 9.257 1.748 -1.468 0.00 0.00 +0.025 C ATOM 41 C LIG 1 10.318 1.836 -0.380 0.00 0.00 +0.021 C ATOM 42 C LIG 1 9.530 2.332 0.822 0.00 0.00 +0.108 C ATOM 43 O LIG 1 7.565 2.335 2.773 0.00 0.00 -0.270 OA BRANCH 39 44 ATOM 44 C LIG 1 8.017 -0.317 -0.642 0.00 0.00 +0.106 C BRANCH 44 45 ATOM 45 N LIG 1 6.706 -0.907 -0.336 0.00 0.00 -0.301 NA ATOM 46 C LIG 1 5.785 -0.881 -1.477 0.00 0.00 +0.084 C ATOM 47 C LIG 1 4.710 -1.886 -1.090 0.00 0.00 +0.017 C ATOM 48 C LIG 1 5.386 -2.833 -0.107 0.00 0.00 +0.017 C ATOM 49 C LIG 1 6.814 -2.325 0.021 0.00 0.00 +0.084 C ENDBRANCH 44 45 ENDBRANCH 39 44 ENDBRANCH 34 37 BRANCH 32 50 ATOM 50 O LIG 1 3.104 -0.413 2.822 0.00 0.00 -0.404 OA BRANCH 50 51 ATOM 51 C LIG 1 3.788 -1.162 3.811 0.00 0.00 +0.575 C ATOM 52 F LIG 1 2.900 -1.991 4.406 0.00 0.00 -0.133 F ATOM 53 F LIG 1 4.763 -1.919 3.271 0.00 0.00 -0.133 F ATOM 54 F LIG 1 4.304 -0.353 4.760 0.00 0.00 -0.133 F ENDBRANCH 50 51 ENDBRANCH 32 50 ENDBRANCH 29 31 ENDBRANCH 8 29 TORSDOF 11