REMARK Name = BDB028116 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.779 -0.273 -1.948 0.00 0.00 +0.046 C ATOM 2 C LIG 1 -3.731 0.330 -0.572 0.00 0.00 -0.017 A ATOM 3 C LIG 1 -3.533 1.728 -0.451 0.00 0.00 +0.116 A ATOM 4 N LIG 1 -3.394 2.683 -1.428 0.00 0.00 -0.129 NA ATOM 5 N LIG 1 -3.233 3.862 -0.842 0.00 0.00 -0.065 NA ATOM 6 N LIG 1 -3.247 3.656 0.487 0.00 0.00 -0.244 N ATOM 7 C LIG 1 -3.069 4.766 1.401 0.00 0.00 +0.146 C ATOM 8 C LIG 1 -1.618 4.927 1.860 0.00 0.00 +0.023 C ATOM 9 C LIG 1 -0.756 5.682 0.840 0.00 0.00 +0.002 C ATOM 10 C LIG 1 0.745 5.576 1.140 0.00 0.00 +0.000 C ATOM 11 C LIG 1 1.313 4.232 0.679 0.00 0.00 +0.005 C ATOM 12 C LIG 1 2.806 4.083 0.994 0.00 0.00 +0.035 C ATOM 13 C LIG 1 3.323 2.780 0.430 0.00 0.00 -0.047 A ATOM 14 C LIG 1 2.963 1.566 1.038 0.00 0.00 +0.013 A ATOM 15 C LIG 1 3.293 0.346 0.418 0.00 0.00 +0.001 A ATOM 16 C LIG 1 2.994 -1.004 0.716 0.00 0.00 +0.041 A ATOM 17 C LIG 1 3.403 -1.787 -0.352 0.00 0.00 +0.106 A ATOM 18 C LIG 1 3.135 -3.195 -0.590 0.00 0.00 +0.263 C ATOM 19 N LIG 1 1.819 -3.641 -0.400 0.00 0.00 -0.292 N ATOM 20 C LIG 1 0.675 -2.757 -0.636 0.00 0.00 +0.143 C ATOM 21 C LIG 1 -0.633 -3.291 -0.098 0.00 0.00 -0.027 A ATOM 22 C LIG 1 -0.778 -4.637 0.264 0.00 0.00 -0.041 A ATOM 23 C LIG 1 -2.010 -5.086 0.745 0.00 0.00 +0.004 A ATOM 24 C LIG 1 -3.091 -4.207 0.856 0.00 0.00 +0.004 A ATOM 25 C LIG 1 -2.976 -2.853 0.492 0.00 0.00 -0.039 A ATOM 26 C LIG 1 -4.180 -1.928 0.710 0.00 0.00 +0.060 C ATOM 27 C LIG 1 0.407 -5.567 0.237 0.00 0.00 +0.054 C ATOM 28 C LIG 1 -1.730 -2.416 0.018 0.00 0.00 +0.009 A ATOM 29 C LIG 1 1.546 -5.054 -0.643 0.00 0.00 +0.113 C ATOM 30 O LIG 1 4.025 -3.958 -0.961 0.00 0.00 -0.268 OA ATOM 31 N LIG 1 4.170 -0.965 -1.161 0.00 0.00 -0.336 N ATOM 32 C LIG 1 4.022 0.356 -0.771 0.00 0.00 +0.050 A ATOM 33 C LIG 1 4.457 1.558 -1.352 0.00 0.00 +0.027 A ATOM 34 C LIG 1 4.081 2.762 -0.743 0.00 0.00 +0.006 A ATOM 35 C LIG 1 -3.452 2.335 0.794 0.00 0.00 +0.089 A ATOM 36 C LIG 1 -3.562 1.632 1.989 0.00 0.00 +0.030 A ATOM 37 C LIG 1 -3.788 0.258 1.879 0.00 0.00 +0.007 A ATOM 38 C LIG 1 -3.893 -0.413 0.636 0.00 0.00 -0.034 A ENDROOT BRANCH 26 39 ATOM 39 C LIG 1 -5.432 -2.348 -0.083 0.00 0.00 +0.133 C BRANCH 39 40 ATOM 40 C LIG 1 -6.676 -1.846 0.603 0.00 0.00 +0.306 C ATOM 41 O LIG 1 -7.249 -2.465 1.488 0.00 0.00 -0.251 OA BRANCH 40 42 ATOM 42 O LIG 1 -7.100 -0.639 0.176 0.00 0.00 -0.481 OA ATOM 43 H LIG 1 -6.525 -0.213 -0.488 0.00 0.00 +0.295 HD ENDBRANCH 40 42 ENDBRANCH 39 40 ENDBRANCH 26 39 BRANCH 31 44 ATOM 44 C LIG 1 4.894 -1.405 -2.344 0.00 0.00 +0.131 C BRANCH 44 45 ATOM 45 C LIG 1 6.281 -1.968 -2.058 0.00 0.00 +0.135 C BRANCH 45 46 ATOM 46 C LIG 1 7.273 -0.902 -1.667 0.00 0.00 +0.392 C ATOM 47 F LIG 1 6.999 -0.355 -0.469 0.00 0.00 -0.171 F ATOM 48 F LIG 1 7.308 0.088 -2.587 0.00 0.00 -0.171 F ATOM 49 F LIG 1 8.518 -1.428 -1.596 0.00 0.00 -0.171 F ENDBRANCH 45 46 ENDBRANCH 44 45 ENDBRANCH 31 44 TORSDOF 6