REMARK Name = BDB011016 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.808 -0.406 -0.834 0.00 0.00 -0.032 A ATOM 2 C LIG 1 -2.689 -0.895 -0.153 0.00 0.00 +0.020 A ATOM 3 C LIG 1 -1.429 -0.312 -0.353 0.00 0.00 +0.066 A ATOM 4 C LIG 1 -1.259 0.754 -1.237 0.00 0.00 +0.089 A ATOM 5 N LIG 1 -0.005 1.339 -1.430 0.00 0.00 -0.236 NA ATOM 6 C LIG 1 1.001 0.868 -0.770 0.00 0.00 +0.207 A ATOM 7 N LIG 1 0.972 -0.186 0.119 0.00 0.00 -0.267 N ATOM 8 C LIG 1 -2.371 1.250 -1.934 0.00 0.00 +0.081 A ATOM 9 C LIG 1 -0.243 -0.834 0.365 0.00 0.00 +0.266 A ATOM 10 O LIG 1 -0.410 -1.819 1.083 0.00 0.00 -0.267 OA ATOM 11 C LIG 1 -3.634 0.662 -1.727 0.00 0.00 +0.019 A ENDROOT BRANCH 7 12 ATOM 12 C LIG 1 2.189 -0.609 0.770 0.00 0.00 +0.051 A ATOM 13 C LIG 1 3.446 -0.443 0.148 0.00 0.00 +0.031 A ATOM 14 C LIG 1 4.671 -0.823 0.748 0.00 0.00 -0.032 A ATOM 15 C LIG 1 4.580 -1.385 2.034 0.00 0.00 +0.005 A ATOM 16 C LIG 1 3.356 -1.568 2.674 0.00 0.00 +0.002 A ATOM 17 C LIG 1 2.173 -1.186 2.045 0.00 0.00 +0.026 A BRANCH 14 18 ATOM 18 C LIG 1 6.105 -0.641 0.033 0.00 0.00 +0.056 C ATOM 19 C LIG 1 6.919 -1.968 -0.175 0.00 0.00 +0.022 C ATOM 20 C LIG 1 7.297 -1.516 -1.599 0.00 0.00 -0.012 C ATOM 21 C LIG 1 8.707 -0.988 -1.806 0.00 0.00 +0.007 C ATOM 22 C LIG 1 6.171 -0.465 -1.522 0.00 0.00 +0.022 C BRANCH 18 23 ATOM 23 C LIG 1 6.931 0.477 0.806 0.00 0.00 +0.144 A ATOM 24 N LIG 1 6.626 1.805 0.938 0.00 0.00 -0.320 N ATOM 25 C LIG 1 5.487 2.513 0.423 0.00 0.00 +0.151 C ATOM 26 C LIG 1 7.618 2.346 1.697 0.00 0.00 +0.224 A ATOM 27 N LIG 1 8.479 1.413 2.023 0.00 0.00 -0.138 NA ATOM 28 N LIG 1 8.041 0.233 1.472 0.00 0.00 -0.134 NA ENDBRANCH 18 23 ENDBRANCH 14 18 ENDBRANCH 7 12 BRANCH 8 29 ATOM 29 C LIG 1 -2.218 2.402 -2.892 0.00 0.00 +0.419 C ATOM 30 F LIG 1 -3.393 2.748 -3.499 0.00 0.00 -0.166 F ATOM 31 F LIG 1 -1.356 2.143 -3.916 0.00 0.00 -0.166 F ATOM 32 F LIG 1 -1.778 3.546 -2.296 0.00 0.00 -0.166 F ENDBRANCH 8 29 BRANCH 1 33 ATOM 33 C LIG 1 -5.172 -1.037 -0.636 0.00 0.00 +0.119 C BRANCH 33 34 ATOM 34 N LIG 1 -6.209 -0.055 -0.288 0.00 0.00 -0.298 NA ATOM 35 C LIG 1 -7.548 -0.604 -0.560 0.00 0.00 +0.088 C ATOM 36 C LIG 1 -8.654 0.197 0.142 0.00 0.00 +0.000 C ATOM 37 C LIG 1 -10.041 -0.286 -0.278 0.00 0.00 +0.009 C ATOM 38 C LIG 1 -8.487 0.119 1.667 0.00 0.00 +0.006 C ATOM 39 C LIG 1 -7.034 -0.106 2.084 0.00 0.00 +0.016 C ATOM 40 C LIG 1 -6.058 0.488 1.071 0.00 0.00 +0.085 C ENDBRANCH 33 34 ENDBRANCH 1 33 TORSDOF 6