REMARK Name = BDB037408 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.023 -0.391 -0.552 0.00 0.00 +0.086 A ATOM 2 C LIG 1 -0.678 0.039 -0.610 0.00 0.00 +0.027 A ATOM 3 C LIG 1 0.594 -0.678 -0.348 0.00 0.00 +0.083 C ATOM 4 C LIG 1 1.696 -0.119 -1.266 0.00 0.00 +0.172 C ATOM 5 C LIG 1 1.644 1.419 -1.474 0.00 0.00 +0.242 C ATOM 6 N LIG 1 0.384 2.035 -1.587 0.00 0.00 -0.254 N ATOM 7 O LIG 1 2.697 2.045 -1.652 0.00 0.00 -0.273 OA ATOM 8 C LIG 1 -0.726 1.322 -1.118 0.00 0.00 +0.135 A ATOM 9 N LIG 1 -2.063 1.699 -1.000 0.00 0.00 -0.218 N ATOM 10 N LIG 1 -2.856 0.590 -0.947 0.00 0.00 -0.168 NA ENDROOT BRANCH 3 11 ATOM 11 C LIG 1 0.842 -0.553 1.152 0.00 0.00 -0.037 A ATOM 12 C LIG 1 0.850 -1.726 1.933 0.00 0.00 +0.007 A ATOM 13 C LIG 1 1.087 -1.672 3.308 0.00 0.00 +0.038 A ATOM 14 C LIG 1 1.322 -0.446 3.914 0.00 0.00 +0.123 A ATOM 15 F LIG 1 1.552 -0.393 5.232 0.00 0.00 -0.205 F ATOM 16 C LIG 1 1.329 0.726 3.170 0.00 0.00 +0.038 A ATOM 17 C LIG 1 1.093 0.675 1.794 0.00 0.00 +0.007 A ENDBRANCH 3 11 BRANCH 9 18 ATOM 18 C LIG 1 -2.649 2.967 -0.739 0.00 0.00 +0.067 A ATOM 19 C LIG 1 -4.005 3.171 -1.031 0.00 0.00 +0.028 A ATOM 20 C LIG 1 -4.606 4.398 -0.743 0.00 0.00 +0.002 A ATOM 21 C LIG 1 -3.865 5.415 -0.144 0.00 0.00 +0.000 A ATOM 22 C LIG 1 -2.526 5.206 0.181 0.00 0.00 +0.002 A ATOM 23 C LIG 1 -1.917 3.982 -0.106 0.00 0.00 +0.028 A ENDBRANCH 9 18 BRANCH 4 24 ATOM 24 N LIG 1 3.058 -0.496 -0.874 0.00 0.00 -0.299 N ATOM 25 H LIG 1 3.747 0.250 -0.911 0.00 0.00 +0.150 HD ATOM 26 C LIG 1 3.470 -1.807 -0.888 0.00 0.00 +0.245 C ATOM 27 O LIG 1 2.722 -2.736 -1.172 0.00 0.00 -0.270 OA BRANCH 26 28 ATOM 28 C LIG 1 4.901 -2.056 -0.563 0.00 0.00 +0.037 A ATOM 29 C LIG 1 5.634 -1.192 0.262 0.00 0.00 +0.025 A ATOM 30 C LIG 1 6.984 -1.460 0.552 0.00 0.00 +0.056 A ATOM 31 C LIG 1 7.578 -2.616 0.022 0.00 0.00 +0.012 A ATOM 32 C LIG 1 6.845 -3.485 -0.786 0.00 0.00 +0.001 A ATOM 33 C LIG 1 5.508 -3.208 -1.075 0.00 0.00 +0.013 A BRANCH 30 34 ATOM 34 C LIG 1 7.766 -0.541 1.460 0.00 0.00 +0.417 C ATOM 35 F LIG 1 7.627 -0.869 2.773 0.00 0.00 -0.166 F ATOM 36 F LIG 1 7.378 0.760 1.355 0.00 0.00 -0.166 F ATOM 37 F LIG 1 9.104 -0.551 1.208 0.00 0.00 -0.166 F ENDBRANCH 30 34 ENDBRANCH 26 28 ENDBRANCH 4 24 BRANCH 6 38 ATOM 38 C LIG 1 0.336 3.283 -2.352 0.00 0.00 +0.112 C ATOM 39 C LIG 1 0.540 3.040 -3.844 0.00 0.00 +0.025 C ENDBRANCH 6 38 BRANCH 1 40 ATOM 40 C LIG 1 -2.548 -1.743 -0.175 0.00 0.00 +0.162 C BRANCH 40 42 ATOM 41 C LIG 1 -4.622 -2.689 0.723 0.00 0.00 +0.242 C ATOM 42 N LIG 1 -3.923 -1.619 0.243 0.00 0.00 -0.306 N ATOM 43 H LIG 1 -4.400 -0.777 -0.059 0.00 0.00 +0.149 HD ATOM 44 O LIG 1 -4.130 -3.801 0.881 0.00 0.00 -0.270 OA BRANCH 41 46 ATOM 45 C LIG 1 -6.520 -1.249 1.395 0.00 0.00 +0.020 C ATOM 46 C LIG 1 -6.075 -2.446 0.972 0.00 0.00 +0.032 C BRANCH 46 47 ATOM 47 C LIG 1 -6.929 -3.662 0.749 0.00 0.00 +0.195 C BRANCH 47 48 ATOM 48 O LIG 1 -8.317 -3.354 0.868 0.00 0.00 -0.390 OA ATOM 49 H LIG 1 -8.792 -4.196 0.765 0.00 0.00 +0.210 HD ENDBRANCH 47 48 ENDBRANCH 46 47 ENDBRANCH 41 46 ENDBRANCH 40 42 ENDBRANCH 1 40 TORSDOF 11