REMARK Name = BDB021818 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.828 0.674 0.414 0.00 0.00 -0.278 N ATOM 2 C LIG 1 -1.797 -0.305 0.133 0.00 0.00 +0.307 C ATOM 3 N LIG 1 -2.966 -0.167 0.852 0.00 0.00 -0.269 N ATOM 4 H LIG 1 -3.146 0.761 1.207 0.00 0.00 +0.156 HD ATOM 5 O LIG 1 -1.603 -1.186 -0.700 0.00 0.00 -0.252 OA ENDROOT BRANCH 3 6 ATOM 6 C LIG 1 -4.058 -1.058 0.893 0.00 0.00 +0.038 A ATOM 7 C LIG 1 -4.010 -2.369 0.408 0.00 0.00 +0.036 A ATOM 8 C LIG 1 -5.133 -3.216 0.490 0.00 0.00 +0.059 A ATOM 9 C LIG 1 -6.310 -2.728 1.070 0.00 0.00 +0.050 A ATOM 10 C LIG 1 -6.348 -1.430 1.561 0.00 0.00 +0.126 A ATOM 11 F LIG 1 -7.474 -0.974 2.125 0.00 0.00 -0.205 F ATOM 12 C LIG 1 -5.238 -0.596 1.482 0.00 0.00 +0.061 A BRANCH 8 13 ATOM 13 C LIG 1 -5.056 -4.620 -0.056 0.00 0.00 +0.418 C ATOM 14 F LIG 1 -3.995 -5.318 0.435 0.00 0.00 -0.166 F ATOM 15 F LIG 1 -4.936 -4.649 -1.411 0.00 0.00 -0.166 F ATOM 16 F LIG 1 -6.157 -5.370 0.236 0.00 0.00 -0.166 F ENDBRANCH 8 13 ENDBRANCH 3 6 BRANCH 1 20 ATOM 17 N LIG 1 3.015 0.563 -1.386 0.00 0.00 -0.298 NA ATOM 18 C LIG 1 2.897 0.031 -0.029 0.00 0.00 +0.086 C ATOM 19 C LIG 1 1.443 -0.363 0.253 0.00 0.00 +0.038 C ATOM 20 C LIG 1 0.428 0.615 -0.369 0.00 0.00 +0.080 C ATOM 21 C LIG 1 1.074 1.980 -0.629 0.00 0.00 +0.038 C ATOM 22 C LIG 1 2.302 1.841 -1.538 0.00 0.00 +0.086 C BRANCH 17 23 ATOM 23 C LIG 1 4.408 0.686 -1.841 0.00 0.00 +0.119 C BRANCH 23 26 ATOM 24 C LIG 1 6.945 -2.173 -1.693 0.00 0.00 +0.052 A ATOM 25 C LIG 1 6.316 -0.942 -1.467 0.00 0.00 +0.023 A ATOM 26 C LIG 1 5.083 -0.651 -2.071 0.00 0.00 -0.032 A ATOM 27 C LIG 1 4.499 -1.609 -2.914 0.00 0.00 +0.005 A ATOM 28 C LIG 1 5.124 -2.836 -3.140 0.00 0.00 +0.002 A ATOM 29 C LIG 1 6.346 -3.120 -2.530 0.00 0.00 +0.019 A BRANCH 24 31 ATOM 30 N LIG 1 9.221 -2.686 -0.559 0.00 0.00 -0.191 NA ATOM 31 C LIG 1 8.202 -2.461 -1.067 0.00 0.00 +0.099 C ENDBRANCH 24 31 ENDBRANCH 23 26 ENDBRANCH 17 23 ENDBRANCH 1 20 BRANCH 1 32 ATOM 32 C LIG 1 -0.815 1.403 1.689 0.00 0.00 +0.144 C BRANCH 32 33 ATOM 33 C LIG 1 -1.661 2.660 1.721 0.00 0.00 -0.030 A ATOM 34 C LIG 1 -1.942 3.247 2.965 0.00 0.00 +0.005 A ATOM 35 C LIG 1 -2.717 4.405 3.051 0.00 0.00 +0.000 A ATOM 36 C LIG 1 -3.218 4.995 1.894 0.00 0.00 +0.000 A ATOM 37 C LIG 1 -2.942 4.430 0.651 0.00 0.00 +0.000 A ATOM 38 C LIG 1 -2.166 3.272 0.564 0.00 0.00 +0.005 A ENDBRANCH 32 33 ENDBRANCH 1 32 TORSDOF 8