REMARK Name = BDB015816 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.131 -0.947 -1.718 0.00 0.00 +0.106 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 -1.388 -0.800 -1.524 0.00 0.00 +0.234 C ATOM 3 N LIG 1 -0.152 -1.108 -1.009 0.00 0.00 -0.308 N ATOM 4 H LIG 1 -0.122 -1.695 -0.184 0.00 0.00 +0.149 HD ATOM 5 O LIG 1 -1.539 -0.282 -2.632 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 -2.588 -1.111 -0.600 0.00 0.00 +0.161 C BRANCH 6 7 ATOM 7 N LIG 1 -3.657 -0.194 -0.995 0.00 0.00 -0.303 N ATOM 8 H LIG 1 -3.639 0.137 -1.956 0.00 0.00 +0.149 HD ATOM 9 C LIG 1 -4.638 0.215 -0.121 0.00 0.00 +0.218 C ATOM 10 O LIG 1 -4.672 -0.158 1.050 0.00 0.00 -0.275 OA BRANCH 9 11 ATOM 11 C LIG 1 -5.687 1.121 -0.750 0.00 0.00 +0.131 C BRANCH 11 12 ATOM 12 C LIG 1 -6.155 2.239 0.155 0.00 0.00 -0.035 A ATOM 13 C LIG 1 -6.991 1.960 1.252 0.00 0.00 +0.050 A ATOM 14 C LIG 1 -7.435 2.988 2.086 0.00 0.00 +0.130 A ATOM 15 C LIG 1 -7.068 4.306 1.806 0.00 0.00 +0.046 A ATOM 16 C LIG 1 -6.230 4.593 0.727 0.00 0.00 +0.004 A ATOM 17 C LIG 1 -5.771 3.563 -0.094 0.00 0.00 +0.004 A BRANCH 14 18 ATOM 18 O LIG 1 -8.277 2.822 3.151 0.00 0.00 -0.406 OA BRANCH 18 19 ATOM 19 C LIG 1 -8.048 1.659 3.937 0.00 0.00 +0.575 C ATOM 20 F LIG 1 -8.434 0.538 3.288 0.00 0.00 -0.133 F ATOM 21 F LIG 1 -6.751 1.557 4.303 0.00 0.00 -0.133 F ATOM 22 F LIG 1 -8.792 1.759 5.064 0.00 0.00 -0.133 F ENDBRANCH 18 19 ENDBRANCH 14 18 ENDBRANCH 11 12 ENDBRANCH 9 11 ENDBRANCH 6 7 BRANCH 6 24 ATOM 23 C LIG 1 -2.120 -3.538 0.064 0.00 0.00 +0.009 C ATOM 24 C LIG 1 -3.076 -2.578 -0.645 0.00 0.00 +0.012 C ATOM 25 C LIG 1 -3.369 -3.068 -2.065 0.00 0.00 +0.009 C ENDBRANCH 6 24 ENDBRANCH 2 6 ENDBRANCH 1 3 BRANCH 1 26 ATOM 26 C LIG 1 1.294 -1.956 -2.880 0.00 0.00 +0.060 C BRANCH 26 27 ATOM 27 C LIG 1 1.215 -3.410 -2.461 0.00 0.00 -0.046 A ATOM 28 C LIG 1 2.088 -3.939 -1.500 0.00 0.00 +0.004 A ATOM 29 C LIG 1 1.997 -5.280 -1.121 0.00 0.00 +0.000 A ATOM 30 C LIG 1 1.043 -6.109 -1.708 0.00 0.00 +0.000 A ATOM 31 C LIG 1 0.187 -5.602 -2.682 0.00 0.00 +0.000 A ATOM 32 C LIG 1 0.277 -4.262 -3.061 0.00 0.00 +0.004 A ENDBRANCH 26 27 ENDBRANCH 1 26 BRANCH 1 33 ATOM 33 C LIG 1 1.428 0.504 -2.200 0.00 0.00 +0.135 C BRANCH 33 34 ATOM 34 O LIG 1 0.709 0.832 -3.396 0.00 0.00 -0.390 OA ATOM 35 H LIG 1 -0.225 0.561 -3.257 0.00 0.00 +0.210 HD ENDBRANCH 33 34 BRANCH 33 36 ATOM 36 C LIG 1 1.163 1.621 -1.177 0.00 0.00 +0.042 C BRANCH 36 37 ATOM 37 C LIG 1 1.679 1.423 0.247 0.00 0.00 +0.098 C BRANCH 37 38 ATOM 38 C LIG 1 3.177 1.209 0.360 0.00 0.00 +0.213 C ATOM 39 N LIG 1 3.685 1.545 1.598 0.00 0.00 -0.315 N ATOM 40 H LIG 1 3.102 2.052 2.254 0.00 0.00 +0.149 HD ATOM 41 O LIG 1 3.861 0.723 -0.534 0.00 0.00 -0.276 OA BRANCH 39 42 ATOM 42 C LIG 1 5.101 1.417 1.896 0.00 0.00 +0.109 C BRANCH 42 43 ATOM 43 C LIG 1 5.930 2.547 1.278 0.00 0.00 +0.054 C BRANCH 43 44 ATOM 44 C LIG 1 7.393 2.407 1.617 0.00 0.00 -0.046 A ATOM 45 C LIG 1 8.225 1.598 0.828 0.00 0.00 +0.004 A ATOM 46 C LIG 1 9.573 1.442 1.151 0.00 0.00 +0.000 A ATOM 47 C LIG 1 10.102 2.088 2.266 0.00 0.00 +0.000 A ATOM 48 C LIG 1 9.282 2.890 3.060 0.00 0.00 +0.000 A ATOM 49 C LIG 1 7.932 3.047 2.740 0.00 0.00 +0.004 A ENDBRANCH 43 44 ENDBRANCH 42 43 ENDBRANCH 39 42 ENDBRANCH 37 38 ENDBRANCH 36 37 ENDBRANCH 33 36 ENDBRANCH 1 33 TORSDOF 18